CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11183_m1 (9056)

Formula C₃₇H₃₄N₂O₉S₃

MW 746.86

InChIKey FVGANPIKNNCIKX-LRQPDTQPNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 88

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.4

logP 9.8203

PSA 203.85

MR 198.72

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.65104

PM7_Total_Energy_ev -8564.1679

PM7_Electronic_Energy_ev -94405.04865

PM7_Dipole_Debye 25.67211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.233

PM7_LUMO_Energy_ev 1.587

PM7_COSMO_Area_square_ang 632.84

PM7_COSMO_Volue_cubic_ang 844.88

PM7_Electron_Affinity_ev -1.587

PM7_Ionization_Energy_ev 5.233

PM7_Energy_Gap_ev 6.82

PM7_Global_Hardness_ev 3.41

PM7_Global_Softness_ev 0.2932551319648094

PM7_Chemical_Potential_ev -1.823

PM7_Electronigativity_ev 1.823

PM7_Back_Donation_Energy_ev -0.8525

PM7_Electrophilicity_ev 0.487291642228739

OPENEYE_Name 3-[[~{N}-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]cyclohexa-2,5-dien-1-ylidene]-(4-sulfonatophenyl)methyl]anilino]methyl]benzenesulfonate

SMILES c1cc(cc(c1)S(=O)(=O)[O-])CN(c2ccc(cc2)C(=C3C=CC(=[N+](Cc4cccc(c4)S(=O)(=O)[O-])CC)C=C3)c5ccc(cc5)S(=O)(=O)[O-])CC

Canonical_SMILES CC/[N](=C/1C=C/C(=C(c2ccc(cc2)S(=O)(=O)O)/c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)/C=C1)/Cc1cccc(c1)S(=O)(=O)O

InChI 1/C37H36N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p-2/fC37H34N2O9S3/q-2

InChI_3D 1S/C37H37N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)/b37-29-,38-32+

AuxInfo 1/2/N:32,33,36,37,1,2,7,8,11,12,3,4,25,26,5,6,9,10,27,28,13,14,15,16,34,35,19,20,17,29,18,21,30,22,23,24,31,38,39,40,43,44,41,45,46,42,47,48,49,50,51/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(32,33)(35,36)(38,39)(40,41,42)(43,44,45,46,47,48)(50,51)/F:m/E:m/CRV:39+1,46-1,49.6,50.6,51.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-O-O-OOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2;d3;s4;s1;s2;d5;s6;;;s3d4;s5d6;s7d15;s8d16;s9d10;s13d14;d11s15;d12s16;;;d25;d26;s25s26;s27s28;s17s18d29;;;s19;s20;s32;s33;s21s34s36;d30s35s37;;;;;;;;;;s22s40d43d44;s23s41d45d46;s24s42d47d48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s26;s27;s28;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;/rC:-.8675,.4975,0;10.1985,6.8721,0;4.3435,1.5002,0;5.2088,-.0036,0;8.2341,-.008,0;9.1038,1.4933,0;;9.3295,6.3771,0;3.4722,.9988,0;4.3376,-.505,0;-.8675,1.5027,0;10.2014,7.8773,0;9.1039,-.5119,0;9.9736,.9894,0;.8675,1.5027,0;8.4664,7.8823,0;5.2074,.9964,0;8.2384,.992,0;.8675,.4975,0;8.4635,6.8771,0;3.4648,-.0063,0;9.978,-.0157,0;0,2.0104,0;9.3354,8.3875,0;7.5938,3.3654,0;5.8588,3.368,0;7.5953,4.3706,0;5.8603,4.3732,0;6.7256,2.8692,0;6.7285,4.8796,0;6.7242,1.8692,0;2.5952,-2.505,0;4.9994,6.8821,0;1.7328,-.0038,0;7.5967,6.3783,0;2.5966,-1.505,0;5.8647,6.3809,0;2.5981,-.505,0;6.73,5.8796,0;11.7086,-1.0182,0;0,4.0104,0;9.3412,10.3875,0;10.3421,-1.3823,0;11.3446,.3483,0;-1,3.0104,0;1,3.0104,0;10.3383,9.3846,0;8.3383,9.3904,0;10.8433,-.517,0;0,3.0104,0;9.3383,9.3875,0;-1.3001,.2469,0;10.6304,6.6202,0;4.3449,2.0002,0;5.6418,-.2536,0;7.8004,-.2568,0;9.1038,1.9933,0;0,-.5,0;9.3281,5.8771,0;3.0403,1.2508,0;4.3383,-1.005,0;-1.3012,1.7514,0;10.6359,8.1247,0;9.1017,-1.0119,0;10.4062,1.2401,0;1.3012,1.7514,0;8.0334,8.1323,0;8.0261,3.1142,0;5.4258,3.118,0;8.0294,4.6187,0;5.4269,4.6225,0;3.0952,-2.5057,0;2.0952,-2.5043,0;2.5945,-3.005,0;5.25,7.3148,0;4.7488,6.4495,0;4.5667,7.1327,0;1.9834,.4289,0;1.4822,-.4364,0;7.3474,6.8117,0;7.8461,5.945,0;3.0966,-1.5057,0;2.0966,-1.5043,0;5.6141,5.9482,0;6.1153,6.8135,0;

Duplicates DB11183_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11183_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11183_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11183_m1.sdf

Formula	C₃₇H₃₄N₂O₉S₃
MW	746.86
InChIKey	FVGANPIKNNCIKX-LRQPDTQPNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	88
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.4
logP	9.8203
PSA	203.85
MR	198.72
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.65104
PM7_Total_Energy_ev	-8564.1679
PM7_Electronic_Energy_ev	-94405.04865
PM7_Dipole_Debye	25.67211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.233
PM7_LUMO_Energy_ev	1.587
PM7_COSMO_Area_square_ang	632.84
PM7_COSMO_Volue_cubic_ang	844.88
PM7_Electron_Affinity_ev	-1.587
PM7_Ionization_Energy_ev	5.233
PM7_Energy_Gap_ev	6.82
PM7_Global_Hardness_ev	3.41
PM7_Global_Softness_ev	0.2932551319648094
PM7_Chemical_Potential_ev	-1.823
PM7_Electronigativity_ev	1.823
PM7_Back_Donation_Energy_ev	-0.8525
PM7_Electrophilicity_ev	0.487291642228739
OPENEYE_Name	3-[[~{N}-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]cyclohexa-2,5-dien-1-ylidene]-(4-sulfonatophenyl)methyl]anilino]methyl]benzenesulfonate
SMILES	c1cc(cc(c1)S(=O)(=O)[O-])CN(c2ccc(cc2)C(=C3C=CC(=[N+](Cc4cccc(c4)S(=O)(=O)[O-])CC)C=C3)c5ccc(cc5)S(=O)(=O)[O-])CC
Canonical_SMILES	CC/[N](=C/1C=C/C(=C(c2ccc(cc2)S(=O)(=O)O)/c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)/C=C1)/Cc1cccc(c1)S(=O)(=O)O
InChI	1/C37H36N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p-2/fC37H34N2O9S3/q-2
InChI_3D	1S/C37H37N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)/b37-29-,38-32+
AuxInfo	1/2/N:32,33,36,37,1,2,7,8,11,12,3,4,25,26,5,6,9,10,27,28,13,14,15,16,34,35,19,20,17,29,18,21,30,22,23,24,31,38,39,40,43,44,41,45,46,42,47,48,49,50,51/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(32,33)(35,36)(38,39)(40,41,42)(43,44,45,46,47,48)(50,51)/F:m/E:m/CRV:39+1,46-1,49.6,50.6,51.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-O-O-OOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2;d3;s4;s1;s2;d5;s6;;;s3d4;s5d6;s7d15;s8d16;s9d10;s13d14;d11s15;d12s16;;;d25;d26;s25s26;s27s28;s17s18d29;;;s19;s20;s32;s33;s21s34s36;d30s35s37;;;;;;;;;;s22s40d43d44;s23s41d45d46;s24s42d47d48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s26;s27;s28;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;/rC:-.8675,.4975,0;10.1985,6.8721,0;4.3435,1.5002,0;5.2088,-.0036,0;8.2341,-.008,0;9.1038,1.4933,0;;9.3295,6.3771,0;3.4722,.9988,0;4.3376,-.505,0;-.8675,1.5027,0;10.2014,7.8773,0;9.1039,-.5119,0;9.9736,.9894,0;.8675,1.5027,0;8.4664,7.8823,0;5.2074,.9964,0;8.2384,.992,0;.8675,.4975,0;8.4635,6.8771,0;3.4648,-.0063,0;9.978,-.0157,0;0,2.0104,0;9.3354,8.3875,0;7.5938,3.3654,0;5.8588,3.368,0;7.5953,4.3706,0;5.8603,4.3732,0;6.7256,2.8692,0;6.7285,4.8796,0;6.7242,1.8692,0;2.5952,-2.505,0;4.9994,6.8821,0;1.7328,-.0038,0;7.5967,6.3783,0;2.5966,-1.505,0;5.8647,6.3809,0;2.5981,-.505,0;6.73,5.8796,0;11.7086,-1.0182,0;0,4.0104,0;9.3412,10.3875,0;10.3421,-1.3823,0;11.3446,.3483,0;-1,3.0104,0;1,3.0104,0;10.3383,9.3846,0;8.3383,9.3904,0;10.8433,-.517,0;0,3.0104,0;9.3383,9.3875,0;-1.3001,.2469,0;10.6304,6.6202,0;4.3449,2.0002,0;5.6418,-.2536,0;7.8004,-.2568,0;9.1038,1.9933,0;0,-.5,0;9.3281,5.8771,0;3.0403,1.2508,0;4.3383,-1.005,0;-1.3012,1.7514,0;10.6359,8.1247,0;9.1017,-1.0119,0;10.4062,1.2401,0;1.3012,1.7514,0;8.0334,8.1323,0;8.0261,3.1142,0;5.4258,3.118,0;8.0294,4.6187,0;5.4269,4.6225,0;3.0952,-2.5057,0;2.0952,-2.5043,0;2.5945,-3.005,0;5.25,7.3148,0;4.7488,6.4495,0;4.5667,7.1327,0;1.9834,.4289,0;1.4822,-.4364,0;7.3474,6.8117,0;7.8461,5.945,0;3.0966,-1.5057,0;2.0966,-1.5043,0;5.6141,5.9482,0;6.1153,6.8135,0;
Duplicates	DB11183_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11183_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11183_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11183_m1.sdf