CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04226_p0 (4536)

Formula C₂₅H₄₅NO₁₈

MW 647.63

InChIKey CUAQESWNTOXZJZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 19

HB_Donor 14

HB_Acceptor 13

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -7.57

logP -8.0937

PSA 321.17

MR 137.163

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -788.50549

PM7_Total_Energy_ev -9179.81687

PM7_Electronic_Energy_ev -98184.53691

PM7_Dipole_Debye 5.55984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.412

PM7_LUMO_Energy_ev 0.558

PM7_COSMO_Area_square_ang 547.56

PM7_COSMO_Volue_cubic_ang 720.09

PM7_Electron_Affinity_ev -0.558

PM7_Ionization_Energy_ev 9.412

PM7_Energy_Gap_ev 9.97

PM7_Global_Hardness_ev 4.985

PM7_Global_Softness_ev 0.20060180541624875

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -1.24625

PM7_Electrophilicity_ev 1.9657300902708124

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

SMILES C1C(C(C(C(C1NC2C(C(C(OC2C)OC3C(C(C(OC3CO)OC4C(C(C(OC4CO)O)O)O)O)O)O)O)O)O)O)CO

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

InChI 1/C25H45NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h6-39H,2-5H2,1H3

InChI_3D 1S/C25H45NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h6-39H,2-5H2,1H3/t6-,7-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23+,24-,25-/m1/s1

AuxInfo 1/0/N:22,1,23,24,25,16,2,3,17,18,4,5,6,7,8,9,10,14,13,15,11,12,19,20,21,26,40,41,42,30,31,32,33,34,35,37,36,38,39,27,28,29,43,44/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;;;s9;s10;s7;s9;s10;s4;s11;s12;s14;s13;s15;s16;s2;s17;s18;s3s4;s16s20;s17s19;s18s21;s5;s6;s7;s8;s9;s10;s13;s14;s15;s19;s23;s24;s25;s12s20;s11s21;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:-4.1712,-1.2855,0;-4.8155,-2.0503,0;-3.1857,-1.4553,0;-.8675,.4975,0;-4.4708,-2.9946,0;-2.841,-2.3996,0;;-3.4818,-3.174,0;5.3865,7.1453,0;2.6828,3.5806,0;4.5249,7.6529,0;1.8182,4.0831,0;.8675,.4975,0;6.2598,7.6326,0;3.5532,4.073,0;-.8675,1.5027,0;4.5367,8.6581,0;1.8241,5.0883,0;6.2716,8.6377,0;.8675,1.5027,0;3.5591,5.0781,0;-1.4725,3.1448,0;-5.939,-.7087,0;3.951,10.3072,0;1.2288,6.7339,0;-1.4629,-1.1481,0;0,2.0104,0;5.4101,9.1556,0;2.6946,5.5909,0;-6.1945,-3.2967,0;-1.7095,-3.7346,0;1.1236,-1.3417,0;-4.0819,-4.8178,0;6.4943,5.7905,0;3.7985,2.2323,0;2.5912,.7997,0;7.9869,7.9145,0;5.2786,4.365,0;6.6283,9.5719,0;-6.5811,.058,0;3.6164,11.2495,0;.8886,7.6743,0;1.2132,2.441,0;3.9103,6.0144,0;-4.0011,-.8153,0;-4.6042,-1.0355,0;-5.2485,-2.3003,0;-3.1871,-.9553,0;-1.36,.5838,0;-4.4722,-3.4946,0;-2.4087,-2.1483,0;-.321,-.3833,0;-3.048,-3.4227,0;5.061,6.7658,0;2.3595,3.1991,0;4.0335,7.7451,0;1.3262,4.1724,0;1.0376,.0273,0;6.4244,7.1604,0;3.7205,3.6018,0;-1.3597,1.4149,0;4.0435,8.5761,0;1.3314,5.0034,0;6.7628,8.5441,0;1.3597,1.4149,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-5.5557,-.3876,0;-6.3224,-1.0297,0;3.4799,10.1398,0;4.4222,10.4745,0;.7586,6.5638,0;1.6989,6.904,0;-1.1407,-1.5305,0;-6.366,-3.7664,0;-1.2176,-3.6454,0;.9521,-1.8113,0;-3.7609,-5.2012,0;6.3173,5.3229,0;3.6242,1.7637,0;2.9122,.4164,0;8.3034,7.5275,0;5.5974,3.9798,0;6.313,9.9599,0;-6.4096,.5277,0;3.1247,11.3402,0;.3963,7.7621,0;

Duplicates DB04226_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04226_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04226_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04226_p0.sdf

Formula	C₂₅H₄₅NO₁₈
MW	647.63
InChIKey	CUAQESWNTOXZJZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	19
HB_Donor	14
HB_Acceptor	13
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-7.57
logP	-8.0937
PSA	321.17
MR	137.163
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-788.50549
PM7_Total_Energy_ev	-9179.81687
PM7_Electronic_Energy_ev	-98184.53691
PM7_Dipole_Debye	5.55984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.412
PM7_LUMO_Energy_ev	0.558
PM7_COSMO_Area_square_ang	547.56
PM7_COSMO_Volue_cubic_ang	720.09
PM7_Electron_Affinity_ev	-0.558
PM7_Ionization_Energy_ev	9.412
PM7_Energy_Gap_ev	9.97
PM7_Global_Hardness_ev	4.985
PM7_Global_Softness_ev	0.20060180541624875
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-1.24625
PM7_Electrophilicity_ev	1.9657300902708124
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4-dihydroxy-6-methyl-5-[[(1~{S},2~{S},3~{S},4~{R},5~{R})-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol
SMILES	C1C(C(C(C(C1NC2C(C(C(OC2C)OC3C(C(C(OC3CO)OC4C(C(C(OC4CO)O)O)O)O)O)O)O)O)O)O)CO
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C25H45NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h6-39H,2-5H2,1H3
InChI_3D	1S/C25H45NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h6-39H,2-5H2,1H3/t6-,7-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23+,24-,25-/m1/s1
AuxInfo	1/0/N:22,1,23,24,25,16,2,3,17,18,4,5,6,7,8,9,10,14,13,15,11,12,19,20,21,26,40,41,42,30,31,32,33,34,35,37,36,38,39,27,28,29,43,44/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;;;s9;s10;s7;s9;s10;s4;s11;s12;s14;s13;s15;s16;s2;s17;s18;s3s4;s16s20;s17s19;s18s21;s5;s6;s7;s8;s9;s10;s13;s14;s15;s19;s23;s24;s25;s12s20;s11s21;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:-4.1712,-1.2855,0;-4.8155,-2.0503,0;-3.1857,-1.4553,0;-.8675,.4975,0;-4.4708,-2.9946,0;-2.841,-2.3996,0;;-3.4818,-3.174,0;5.3865,7.1453,0;2.6828,3.5806,0;4.5249,7.6529,0;1.8182,4.0831,0;.8675,.4975,0;6.2598,7.6326,0;3.5532,4.073,0;-.8675,1.5027,0;4.5367,8.6581,0;1.8241,5.0883,0;6.2716,8.6377,0;.8675,1.5027,0;3.5591,5.0781,0;-1.4725,3.1448,0;-5.939,-.7087,0;3.951,10.3072,0;1.2288,6.7339,0;-1.4629,-1.1481,0;0,2.0104,0;5.4101,9.1556,0;2.6946,5.5909,0;-6.1945,-3.2967,0;-1.7095,-3.7346,0;1.1236,-1.3417,0;-4.0819,-4.8178,0;6.4943,5.7905,0;3.7985,2.2323,0;2.5912,.7997,0;7.9869,7.9145,0;5.2786,4.365,0;6.6283,9.5719,0;-6.5811,.058,0;3.6164,11.2495,0;.8886,7.6743,0;1.2132,2.441,0;3.9103,6.0144,0;-4.0011,-.8153,0;-4.6042,-1.0355,0;-5.2485,-2.3003,0;-3.1871,-.9553,0;-1.36,.5838,0;-4.4722,-3.4946,0;-2.4087,-2.1483,0;-.321,-.3833,0;-3.048,-3.4227,0;5.061,6.7658,0;2.3595,3.1991,0;4.0335,7.7451,0;1.3262,4.1724,0;1.0376,.0273,0;6.4244,7.1604,0;3.7205,3.6018,0;-1.3597,1.4149,0;4.0435,8.5761,0;1.3314,5.0034,0;6.7628,8.5441,0;1.3597,1.4149,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-5.5557,-.3876,0;-6.3224,-1.0297,0;3.4799,10.1398,0;4.4222,10.4745,0;.7586,6.5638,0;1.6989,6.904,0;-1.1407,-1.5305,0;-6.366,-3.7664,0;-1.2176,-3.6454,0;.9521,-1.8113,0;-3.7609,-5.2012,0;6.3173,5.3229,0;3.6242,1.7637,0;2.9122,.4164,0;8.3034,7.5275,0;5.5974,3.9798,0;6.313,9.9599,0;-6.4096,.5277,0;3.1247,11.3402,0;.3963,7.7621,0;
Duplicates	DB04226_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04226_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04226_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04226_p0.sdf