CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00284_p0 (245)

Formula C₂₅H₄₃NO₁₈

MW 645.61

InChIKey CEMXHAPUFJOOSV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 18

ONatoms 19

HB_Donor 14

HB_Acceptor 14

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -7.64

logP -8.331

PSA 329.01

MR 137.918

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -745.0722

PM7_Total_Energy_ev -9151.39062

PM7_Electronic_Energy_ev -94780.30793

PM7_Dipole_Debye 12.40062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev -0.155

PM7_COSMO_Area_square_ang 560.43

PM7_COSMO_Volue_cubic_ang 724.02

PM7_Electron_Affinity_ev 0.155

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 9.312

PM7_Global_Hardness_ev 4.656

PM7_Global_Softness_ev 0.21477663230240548

PM7_Chemical_Potential_ev -4.811

PM7_Electronigativity_ev 4.811

PM7_Back_Donation_Energy_ev -1.164

PM7_Electrophilicity_ev 2.4855800042955325

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

SMILES C1=C(C(C(C(C1NC2C(C(C(OC2C)OC3C(C(C(OC3CO)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O)O)O)O)CO

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

InChI 1/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3

InChI_3D 1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3/t7-,9+,10+,11-,12-,13-,14-,15+,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-/m1/s1

AuxInfo 1/0/N:18,1,19,3,21,20,14,2,4,22,23,15,6,5,7,24,9,8,10,12,13,25,11,16,17,26,37,27,39,38,40,41,30,31,42,33,32,34,35,36,28,29,44,43/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s4;s5s7;s6;;s10;s9;s10;s6;s11;s12;s13;s14;s2;s15;;s3;s21;s22;s23s24;s4s6;d3;s14s16;s15s17;s5;s7;s8;s9;s10;s12;s13;s19;s20;s21;s22;s23;s24;s11s16;s17s25;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;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;1.4526,8.0044,0;-3.1857,-1.4553,0;-4.4708,-2.9946,0;-.8675,.4975,0;-2.841,-2.3996,0;-3.4818,-3.174,0;;2.6828,3.5806,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;.8675,1.5027,0;3.5591,5.0781,0;-2.5903,1.1954,0;-6.5387,-1.7456,0;.0995,4.7912,0;6.1341,6.2483,0;2.3889,7.6532,0;5.1978,6.5995,0;3.3252,7.3019,0;4.2615,6.9507,0;-1.4629,-1.1481,0;.6803,7.3691,0;0,2.0104,0;2.6946,5.5909,0;-5.4557,-3.1672,0;-1.7095,-3.7346,0;-4.0819,-4.8178,0;1.1236,-1.3417,0;3.7985,2.2323,0;2.5912,.7997,0;4.5392,4.2399,0;-7.5235,-1.5715,0;-.886,4.6214,0;7.0704,5.8971,0;2.0377,6.7169,0;4.8466,5.6632,0;3.6764,8.2382,0;1.2132,2.441,0;3.9103,6.0144,0;-4.3426,-.8158,0;1.3706,8.4976,0;-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;2.3595,3.1991,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.0404,1.9719,0;1.654,5.5585,0;1.3597,1.4149,0;4.0508,4.9875,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-6.4517,-1.2532,0;-6.6258,-2.238,0;.1844,4.2984,0;.0146,5.2839,0;6.3097,6.7164,0;5.9585,5.7801,0;2.5645,8.1213,0;5.3734,7.0677,0;3.1496,6.8338,0;4.4371,7.4189,0;-1.1407,-1.5305,0;-5.6272,-3.6369,0;-1.2176,-3.6454,0;-3.7609,-5.2012,0;.9521,-1.8113,0;3.6242,1.7637,0;2.9122,.4164,0;4.8579,3.8547,0;-7.6942,-1.1015,0;-1.0588,4.1522,0;7.4566,6.2147,0;1.5445,6.6349,0;5.1642,5.2771,0;3.3588,8.6244,0;

Duplicates DB00284_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00284_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00284_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00284_p0.sdf

Formula	C₂₅H₄₃NO₁₈
MW	645.61
InChIKey	CEMXHAPUFJOOSV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	18
ONatoms	19
HB_Donor	14
HB_Acceptor	14
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-7.64
logP	-8.331
PSA	329.01
MR	137.918
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-745.0722
PM7_Total_Energy_ev	-9151.39062
PM7_Electronic_Energy_ev	-94780.30793
PM7_Dipole_Debye	12.40062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	-0.155
PM7_COSMO_Area_square_ang	560.43
PM7_COSMO_Volue_cubic_ang	724.02
PM7_Electron_Affinity_ev	0.155
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	9.312
PM7_Global_Hardness_ev	4.656
PM7_Global_Softness_ev	0.21477663230240548
PM7_Chemical_Potential_ev	-4.811
PM7_Electronigativity_ev	4.811
PM7_Back_Donation_Energy_ev	-1.164
PM7_Electrophilicity_ev	2.4855800042955325
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-4-[(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},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,5,6-tetrahydroxy-hexanal
SMILES	C1=C(C(C(C(C1NC2C(C(C(OC2C)OC3C(C(C(OC3CO)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O)O)O)O)CO
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3
InChI_3D	1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3/t7-,9+,10+,11-,12-,13-,14-,15+,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-/m1/s1
AuxInfo	1/0/N:18,1,19,3,21,20,14,2,4,22,23,15,6,5,7,24,9,8,10,12,13,25,11,16,17,26,37,27,39,38,40,41,30,31,42,33,32,34,35,36,28,29,44,43/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s4;s5s7;s6;;s10;s9;s10;s6;s11;s12;s13;s14;s2;s15;;s3;s21;s22;s23s24;s4s6;d3;s14s16;s15s17;s5;s7;s8;s9;s10;s12;s13;s19;s20;s21;s22;s23;s24;s11s16;s17s25;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;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;1.4526,8.0044,0;-3.1857,-1.4553,0;-4.4708,-2.9946,0;-.8675,.4975,0;-2.841,-2.3996,0;-3.4818,-3.174,0;;2.6828,3.5806,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;.8675,1.5027,0;3.5591,5.0781,0;-2.5903,1.1954,0;-6.5387,-1.7456,0;.0995,4.7912,0;6.1341,6.2483,0;2.3889,7.6532,0;5.1978,6.5995,0;3.3252,7.3019,0;4.2615,6.9507,0;-1.4629,-1.1481,0;.6803,7.3691,0;0,2.0104,0;2.6946,5.5909,0;-5.4557,-3.1672,0;-1.7095,-3.7346,0;-4.0819,-4.8178,0;1.1236,-1.3417,0;3.7985,2.2323,0;2.5912,.7997,0;4.5392,4.2399,0;-7.5235,-1.5715,0;-.886,4.6214,0;7.0704,5.8971,0;2.0377,6.7169,0;4.8466,5.6632,0;3.6764,8.2382,0;1.2132,2.441,0;3.9103,6.0144,0;-4.3426,-.8158,0;1.3706,8.4976,0;-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;2.3595,3.1991,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.0404,1.9719,0;1.654,5.5585,0;1.3597,1.4149,0;4.0508,4.9875,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-6.4517,-1.2532,0;-6.6258,-2.238,0;.1844,4.2984,0;.0146,5.2839,0;6.3097,6.7164,0;5.9585,5.7801,0;2.5645,8.1213,0;5.3734,7.0677,0;3.1496,6.8338,0;4.4371,7.4189,0;-1.1407,-1.5305,0;-5.6272,-3.6369,0;-1.2176,-3.6454,0;-3.7609,-5.2012,0;.9521,-1.8113,0;3.6242,1.7637,0;2.9122,.4164,0;4.8579,3.8547,0;-7.6942,-1.1015,0;-1.0588,4.1522,0;7.4566,6.2147,0;1.5445,6.6349,0;5.1642,5.2771,0;3.3588,8.6244,0;
Duplicates	DB00284_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00284_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00284_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00284_p0.sdf