CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03971_p0 (4260)

Formula C₃₇H₆₃NO₂₈

MW 969.89

InChIKey MBNITLCAVXHYER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 129

Number_Heavy_Atoms 66

Number_Rings 6

Number_Bonds 134

Rotat_Bonds 34

Unbranched_Chain 2

Chiral_Centers 29

ONatoms 29

HB_Donor 20

HB_Acceptor 19

OpenEye_HB_Donors 20

OpenEye_HB_Acceptors 29

Lipinski_HB_Donors 20

Lipinski_HB_Acceptors 29

Lipinski_Violations 3

XLogP3 0

XLogP -11.22

logP -12.5252

PSA 479.47

MR 201.456

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1176.98142

PM7_Total_Energy_ev -13848.10606

PM7_Electronic_Energy_ev -177490.43861

PM7_Dipole_Debye 6.3305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev 0.151

PM7_COSMO_Area_square_ang 786.15

PM7_COSMO_Volue_cubic_ang 1074.78

PM7_Electron_Affinity_ev -0.151

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 9.311

PM7_Global_Hardness_ev 4.6555

PM7_Global_Softness_ev 0.214799699280421

PM7_Chemical_Potential_ev -4.5045

PM7_Electronigativity_ev 4.5045

PM7_Back_Donation_Energy_ev -1.163875

PM7_Electrophilicity_ev 2.1791988239716464

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-5-[[(1~{S},4~{R},5~{R},6~{S})-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol

SMILES C1=C(C(C(C(C1NC2C(C(C(OC2C)OC3C(C(C(OC3CO)OCC4C(C(C(C(O4)O)O)O)O)O)O)O)O)O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)CO

Canonical_SMILES OCC1=C[C@H](N[C@@H]2[C@@H](C)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3

InChI_3D 1S/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16+,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-/m1/s1

AuxInfo 1/0/N:32,1,33,34,37,36,35,22,2,3,23,26,25,24,5,6,14,13,8,9,10,7,12,11,18,17,19,21,20,4,16,15,27,31,29,30,28,38,59,60,62,61,44,52,51,46,47,48,45,50,49,54,53,55,57,56,58,66,39,40,41,43,42,63,64,65/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;;;;;s9;s10;s11;s12;s8;s9;s10;s11;s12;s5;s14;s13;s15;s16;s18;s20;s17;s19;s21;s22;s2;s23;s24;s25;s26;s3s5;s22s29;s24s27;s23s30;s25s28;s26s31;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s27;s33;s34;s36;s37;s4s28;s16s29;s15s30;s31s35;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:-4.1712,-1.2855,0;-4.8155,-2.0503,0;-3.1857,-1.4553,0;-4.4708,-2.9946,0;-.8675,.4975,0;-2.841,-2.3996,0;-3.4818,-3.174,0;;5.201,10.2937,0;-12.8265,-6.0317,0;-8.8129,-4.0547,0;2.6828,3.5806,0;5.5328,9.3503,0;-12.4974,-6.9761,0;-8.4782,-4.9971,0;1.8182,4.0831,0;.8675,.4975,0;4.2191,10.4837,0;-12.1776,-5.2708,0;-8.1685,-3.29,0;3.5532,4.073,0;-.8675,1.5027,0;-11.5094,-7.1613,0;4.8761,8.5892,0;-7.4892,-5.1765,0;1.8241,5.0883,0;3.5625,9.7226,0;-7.1795,-3.4694,0;.8675,1.5027,0;-11.1896,-5.456,0;3.5591,5.0781,0;-1.4725,3.1448,0;-5.8002,-1.8762,0;-10.0069,-8.0585,0;4.2615,6.9507,0;-5.9814,-6.0649,0;1.2288,6.7339,0;-1.4629,-1.1481,0;0,2.0104,0;3.8877,8.7715,0;-10.8505,-6.4022,0;-6.8348,-4.4136,0;2.6946,5.5909,0;-1.7095,-3.7346,0;-4.0819,-4.8178,0;1.1236,-1.3417,0;5.2267,12.0435,0;-13.9381,-4.6802,0;-9.9324,-2.7097,0;3.7985,2.2323,0;7.0586,10.2074,0;-14.2245,-7.258,0;2.5912,.7997,0;2.7166,11.3809,0;-11.563,-3.6323,0;-7.5635,-1.6479,0;5.2786,4.365,0;2.6878,9.238,0;-5.6261,-.8915,0;-9.1483,-8.5712,0;-5.1199,-6.5726,0;.8886,7.6743,0;-6.1945,-3.2967,0;1.2132,2.441,0;-10.2037,-5.2891,0;3.9103,6.0144,0;-4.3426,-.8158,0;-3.1871,-.9553,0;-4.4722,-3.4946,0;-1.36,.5838,0;-2.4087,-2.1483,0;-3.048,-3.4227,0;-.321,-.3833,0;5.6944,10.3742,0;-13.2624,-6.2766,0;-9.2473,-4.3022,0;2.3595,3.1991,0;5.8493,8.9632,0;-12.5032,-7.476,0;-8.4812,-5.4971,0;1.3262,4.1724,0;1.0376,.0273,0;4.3975,10.9508,0;-12.6084,-5.0169,0;-8.6008,-3.0387,0;3.7205,3.6018,0;-1.3597,1.4149,0;-11.6864,-7.6289,0;5.3062,8.3342,0;-7.6634,-5.6452,0;1.3314,5.0034,0;3.2472,10.1107,0;-7.178,-2.9694,0;1.3597,1.4149,0;-11.1852,-4.956,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-6.2926,-1.7891,0;-5.8873,-2.3686,0;-10.2632,-8.4878,0;-9.7505,-7.6293,0;4.7297,6.7751,0;3.7934,7.1263,0;-6.2353,-6.4957,0;-5.7276,-5.6341,0;.7586,6.5638,0;1.6989,6.904,0;-1.1407,-1.5305,0;-1.2176,-3.6454,0;-3.7609,-5.2012,0;.9521,-1.8113,0;5.6633,12.2871,0;-14.4313,-4.7621,0;-10.4252,-2.7946,0;3.6242,1.7637,0;7.4886,9.9523,0;-14.4015,-7.7256,0;2.9122,.4164,0;2.724,11.8808,0;-11.8806,-3.2461,0;-7.8833,-1.2636,0;5.5974,3.9798,0;2.6789,8.7381,0;-6.0089,-.5699,0;-9.1557,-9.0712,0;-5.1243,-7.0726,0;.3963,7.7621,0;

Duplicates DB03971_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03971_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03971_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03971_p0.sdf

Formula	C₃₇H₆₃NO₂₈
MW	969.89
InChIKey	MBNITLCAVXHYER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	129
Number_Heavy_Atoms	66
Number_Rings	6
Number_Bonds	134
Rotat_Bonds	34
Unbranched_Chain	2
Chiral_Centers	29
ONatoms	29
HB_Donor	20
HB_Acceptor	19
OpenEye_HB_Donors	20
OpenEye_HB_Acceptors	29
Lipinski_HB_Donors	20
Lipinski_HB_Acceptors	29
Lipinski_Violations	3
XLogP3	0
XLogP	-11.22
logP	-12.5252
PSA	479.47
MR	201.456
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1176.98142
PM7_Total_Energy_ev	-13848.10606
PM7_Electronic_Energy_ev	-177490.43861
PM7_Dipole_Debye	6.3305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	0.151
PM7_COSMO_Area_square_ang	786.15
PM7_COSMO_Volue_cubic_ang	1074.78
PM7_Electron_Affinity_ev	-0.151
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	9.311
PM7_Global_Hardness_ev	4.6555
PM7_Global_Softness_ev	0.214799699280421
PM7_Chemical_Potential_ev	-4.5045
PM7_Electronigativity_ev	4.5045
PM7_Back_Donation_Energy_ev	-1.163875
PM7_Electrophilicity_ev	2.1791988239716464
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-5-[[(1~{S},4~{R},5~{R},6~{S})-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol
SMILES	C1=C(C(C(C(C1NC2C(C(C(OC2C)OC3C(C(C(OC3CO)OCC4C(C(C(C(O4)O)O)O)O)O)O)O)O)O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)CO
Canonical_SMILES	OCC1=C[C@H](N[C@@H]2[C@@H](C)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3
InChI_3D	1S/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16+,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-/m1/s1
AuxInfo	1/0/N:32,1,33,34,37,36,35,22,2,3,23,26,25,24,5,6,14,13,8,9,10,7,12,11,18,17,19,21,20,4,16,15,27,31,29,30,28,38,59,60,62,61,44,52,51,46,47,48,45,50,49,54,53,55,57,56,58,66,39,40,41,43,42,63,64,65/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;;;;;s9;s10;s11;s12;s8;s9;s10;s11;s12;s5;s14;s13;s15;s16;s18;s20;s17;s19;s21;s22;s2;s23;s24;s25;s26;s3s5;s22s29;s24s27;s23s30;s25s28;s26s31;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s27;s33;s34;s36;s37;s4s28;s16s29;s15s30;s31s35;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:-4.1712,-1.2855,0;-4.8155,-2.0503,0;-3.1857,-1.4553,0;-4.4708,-2.9946,0;-.8675,.4975,0;-2.841,-2.3996,0;-3.4818,-3.174,0;;5.201,10.2937,0;-12.8265,-6.0317,0;-8.8129,-4.0547,0;2.6828,3.5806,0;5.5328,9.3503,0;-12.4974,-6.9761,0;-8.4782,-4.9971,0;1.8182,4.0831,0;.8675,.4975,0;4.2191,10.4837,0;-12.1776,-5.2708,0;-8.1685,-3.29,0;3.5532,4.073,0;-.8675,1.5027,0;-11.5094,-7.1613,0;4.8761,8.5892,0;-7.4892,-5.1765,0;1.8241,5.0883,0;3.5625,9.7226,0;-7.1795,-3.4694,0;.8675,1.5027,0;-11.1896,-5.456,0;3.5591,5.0781,0;-1.4725,3.1448,0;-5.8002,-1.8762,0;-10.0069,-8.0585,0;4.2615,6.9507,0;-5.9814,-6.0649,0;1.2288,6.7339,0;-1.4629,-1.1481,0;0,2.0104,0;3.8877,8.7715,0;-10.8505,-6.4022,0;-6.8348,-4.4136,0;2.6946,5.5909,0;-1.7095,-3.7346,0;-4.0819,-4.8178,0;1.1236,-1.3417,0;5.2267,12.0435,0;-13.9381,-4.6802,0;-9.9324,-2.7097,0;3.7985,2.2323,0;7.0586,10.2074,0;-14.2245,-7.258,0;2.5912,.7997,0;2.7166,11.3809,0;-11.563,-3.6323,0;-7.5635,-1.6479,0;5.2786,4.365,0;2.6878,9.238,0;-5.6261,-.8915,0;-9.1483,-8.5712,0;-5.1199,-6.5726,0;.8886,7.6743,0;-6.1945,-3.2967,0;1.2132,2.441,0;-10.2037,-5.2891,0;3.9103,6.0144,0;-4.3426,-.8158,0;-3.1871,-.9553,0;-4.4722,-3.4946,0;-1.36,.5838,0;-2.4087,-2.1483,0;-3.048,-3.4227,0;-.321,-.3833,0;5.6944,10.3742,0;-13.2624,-6.2766,0;-9.2473,-4.3022,0;2.3595,3.1991,0;5.8493,8.9632,0;-12.5032,-7.476,0;-8.4812,-5.4971,0;1.3262,4.1724,0;1.0376,.0273,0;4.3975,10.9508,0;-12.6084,-5.0169,0;-8.6008,-3.0387,0;3.7205,3.6018,0;-1.3597,1.4149,0;-11.6864,-7.6289,0;5.3062,8.3342,0;-7.6634,-5.6452,0;1.3314,5.0034,0;3.2472,10.1107,0;-7.178,-2.9694,0;1.3597,1.4149,0;-11.1852,-4.956,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-6.2926,-1.7891,0;-5.8873,-2.3686,0;-10.2632,-8.4878,0;-9.7505,-7.6293,0;4.7297,6.7751,0;3.7934,7.1263,0;-6.2353,-6.4957,0;-5.7276,-5.6341,0;.7586,6.5638,0;1.6989,6.904,0;-1.1407,-1.5305,0;-1.2176,-3.6454,0;-3.7609,-5.2012,0;.9521,-1.8113,0;5.6633,12.2871,0;-14.4313,-4.7621,0;-10.4252,-2.7946,0;3.6242,1.7637,0;7.4886,9.9523,0;-14.4015,-7.7256,0;2.9122,.4164,0;2.724,11.8808,0;-11.8806,-3.2461,0;-7.8833,-1.2636,0;5.5974,3.9798,0;2.6789,8.7381,0;-6.0089,-.5699,0;-9.1557,-9.0712,0;-5.1243,-7.0726,0;.3963,7.7621,0;
Duplicates	DB03971_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03971_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03971_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03971_p0.sdf