CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186288_t0 (2528127)

Formula C₃₇H₄₄N₂O₈S₂

MW 708.88

InChIKey DLYKRYZANXSQNL-DHZUSWRQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.89

logP 9.291

PSA 178.4

MR 200.593

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.12167

PM7_Total_Energy_ev -8225.13912

PM7_Electronic_Energy_ev -88848.03178

PM7_Dipole_Debye 29.24417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev -2.116

PM7_COSMO_Area_square_ang 653.84

PM7_COSMO_Volue_cubic_ang 846.4

PM7_Electron_Affinity_ev 2.116

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 6.38

PM7_Global_Hardness_ev 3.19

PM7_Global_Softness_ev 0.31347962382445144

PM7_Chemical_Potential_ev -5.306

PM7_Electronigativity_ev 5.306

PM7_Back_Donation_Energy_ev -0.7975

PM7_Electrophilicity_ev 4.412795611285267

OPENEYE_Name 1-(5-carboxypentyl)-3,3-dimethyl-2-[(~{E})-2-[(3~{E})-3-[(2~{E})-2-(1,3,3-trimethyl-5-sulfo-indolin-2-ylidene)ethylidene]cyclohexen-1-yl]vinyl]indol-1-ium-5-sulfonate

SMILES c1cc(cc2c1N(C(=CC=C3C=C(CCC3)C=CC4=[N+](c5ccc(cc5C4(C)C)S(=O)(=O)[O-])CCCCCC(=O)O)C2(C)C)C)S(=O)(=O)O

Canonical_SMILES OC(=O)CCCCC[N]1=C(/C=C/C2=C/C(=C/C=C3/N(C)c4c(C3(C)C)cc(cc4)S(=O)(=O)O)/CCC2)C(c2c1ccc(c2)S(=O)(=O)O)(C)C

InChI 1/C37H44N2O8S2/c1-36(2)29-23-27(48(42,43)44)15-17-31(29)38(5)33(36)19-13-25-10-9-11-26(22-25)14-20-34-37(3,4)30-24-28(49(45,46)47)16-18-32(30)39(34)21-8-6-7-12-35(40)41/h13-20,22-24H,6-12,21H2,1-5H3,(H2-,40,41,42,43,44,45,46,47)/f/h40,42H

InChI_3D 1S/C37H45N2O8S2/c1-36(2)29-23-27(48(42,43)44)15-17-31(29)38(5)33(36)19-13-25-10-9-11-26(22-25)14-20-34-37(3,4)30-24-28(49(45,46)47)16-18-32(30)39(34)21-8-6-7-12-35(40)41/h13-20,22-24H,6-12,21H2,1-5H3,(H,40,41)(H,42,43,44)(H,45,46,47)/b20-14+,25-13+,33-19+

AuxInfo 1/2/N:28,29,30,31,32,35,34,36,25,24,23,33,19,18,3,4,1,2,20,21,37,13,5,6,15,14,12,11,7,8,9,10,16,17,22,26,27,38,39,41,46,44,45,47,40,42,43,49,48/E:(1,2)(3,4)(40,41)(42,43,44)(45,46,47)/F:28,29,30,31,32,35,34,36,25,24,23,33,19,18,3,4,1,2,20,21,37,13,5,6,15,14,12,11,7,8,9,10,16,17,22,26,27,38,39,46,41,47,44,45,40,42,43,49,48/E:(1,2)(3,4)(43,44)(45,46,47)/CRV:39+1,45-1,48.6,49.6/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s4d6;s3d5;;d13;s13;;;s14;w15;w16s19;s17w18;;s14;s15;s23s24;s7s16;s8s17;s26;s26;s27;s27;;s22;s33;s34;s35;s36;s9s16s32;s10d17s37;;d22;;;;;s22;;s11s40d42d43;s12d44d45s47;s1;s2;s3;s4;s5;s6;s13;s18;s19;s20;s21;s23;s23;s24;s24;s25;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s46;s47;/rC:.868,1.5138,0;10.73,7.2275,0;0,1.0058,0;11.6024,7.7278,0;.868,-.4978,0;12.4751,6.227,0;1.736,-.0012,0;11.6126,5.7209,0;1.736,1.0058,0;10.739,6.2218,0;12.475,7.2276,0;;7.037,2.2339,0;8.037,2.2383,0;6.5357,1.3685,0;3.2858,.5023,0;10.4049,4.6269,0;8.5344,3.1058,0;5.5357,1.3685,0;5.0358,.5024,0;9.5344,3.1087,0;4.1201,6.7754,0;8.5409,1.3685,0;7.0397,.4987,0;8.0448,.4943,0;2.6938,-.3125,0;11.4062,4.7352,0;3.5598,-.8125,0;1.9819,-1.9112,0;11.4116,2.9852,0;12.4011,4.6337,0;3.0028,2.268,0;5.0988,6.5705,0;6.0776,6.3655,0;7.0564,6.1605,0;8.0352,5.9556,0;9.0139,5.7506,0;2.6938,1.3169,0;9.9927,5.5456,0;14.2055,8.2303,0;3.4532,6.0303,0;13.8416,6.8637,0;12.8389,8.5942,0;-.3641,-1.3666,0;-1.3666,.3641,0;3.8082,7.7256,0;-1.7306,-1.0025,0;13.3402,7.7289,0;-.8653,-.5013,0;.868,2.0138,0;10.2962,7.4762,0;-.4337,1.2545,0;11.6024,8.2278,0;.8677,-.9978,0;12.909,5.9785,0;6.7863,2.6665,0;8.2831,3.5381,0;5.2857,1.8015,0;5.2858,.0694,0;9.7857,2.6765,0;8.9228,1.6912,0;8.9257,1.0492,0;7.1253,.0061,0;6.5697,.3279,0;8.5152,.325,0;7.9577,.002,0;3.8098,-.3795,0;3.9928,-1.0625,0;3.3098,-1.2455,0;2.4387,-2.1146,0;1.7785,-2.3679,0;1.5252,-1.7078,0;10.9116,2.9837,0;11.9116,2.9867,0;11.4131,2.4852,0;12.3504,4.1363,0;12.4518,5.1311,0;12.8985,4.583,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;4.9964,6.0811,0;5.2013,7.0599,0;5.9751,5.8761,0;6.1801,6.8549,0;6.9539,5.6711,0;7.1589,6.6499,0;7.9327,5.4662,0;8.1376,6.4449,0;8.9114,5.2612,0;9.1164,6.24,0;3.3188,7.828,0;-1.7299,-1.5025,0;

Duplicates CHEMBL5186288_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186288_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186288_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186288_t0.sdf

Formula	C₃₇H₄₄N₂O₈S₂
MW	708.88
InChIKey	DLYKRYZANXSQNL-DHZUSWRQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.89
logP	9.291
PSA	178.4
MR	200.593
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.12167
PM7_Total_Energy_ev	-8225.13912
PM7_Electronic_Energy_ev	-88848.03178
PM7_Dipole_Debye	29.24417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	-2.116
PM7_COSMO_Area_square_ang	653.84
PM7_COSMO_Volue_cubic_ang	846.4
PM7_Electron_Affinity_ev	2.116
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	6.38
PM7_Global_Hardness_ev	3.19
PM7_Global_Softness_ev	0.31347962382445144
PM7_Chemical_Potential_ev	-5.306
PM7_Electronigativity_ev	5.306
PM7_Back_Donation_Energy_ev	-0.7975
PM7_Electrophilicity_ev	4.412795611285267
OPENEYE_Name	1-(5-carboxypentyl)-3,3-dimethyl-2-[(~{E})-2-[(3~{E})-3-[(2~{E})-2-(1,3,3-trimethyl-5-sulfo-indolin-2-ylidene)ethylidene]cyclohexen-1-yl]vinyl]indol-1-ium-5-sulfonate
SMILES	c1cc(cc2c1N(C(=CC=C3C=C(CCC3)C=CC4=[N+](c5ccc(cc5C4(C)C)S(=O)(=O)[O-])CCCCCC(=O)O)C2(C)C)C)S(=O)(=O)O
Canonical_SMILES	OC(=O)CCCCC[N]1=C(/C=C/C2=C/C(=C/C=C3/N(C)c4c(C3(C)C)cc(cc4)S(=O)(=O)O)/CCC2)C(c2c1ccc(c2)S(=O)(=O)O)(C)C
InChI	1/C37H44N2O8S2/c1-36(2)29-23-27(48(42,43)44)15-17-31(29)38(5)33(36)19-13-25-10-9-11-26(22-25)14-20-34-37(3,4)30-24-28(49(45,46)47)16-18-32(30)39(34)21-8-6-7-12-35(40)41/h13-20,22-24H,6-12,21H2,1-5H3,(H2-,40,41,42,43,44,45,46,47)/f/h40,42H
InChI_3D	1S/C37H45N2O8S2/c1-36(2)29-23-27(48(42,43)44)15-17-31(29)38(5)33(36)19-13-25-10-9-11-26(22-25)14-20-34-37(3,4)30-24-28(49(45,46)47)16-18-32(30)39(34)21-8-6-7-12-35(40)41/h13-20,22-24H,6-12,21H2,1-5H3,(H,40,41)(H,42,43,44)(H,45,46,47)/b20-14+,25-13+,33-19+
AuxInfo	1/2/N:28,29,30,31,32,35,34,36,25,24,23,33,19,18,3,4,1,2,20,21,37,13,5,6,15,14,12,11,7,8,9,10,16,17,22,26,27,38,39,41,46,44,45,47,40,42,43,49,48/E:(1,2)(3,4)(40,41)(42,43,44)(45,46,47)/F:28,29,30,31,32,35,34,36,25,24,23,33,19,18,3,4,1,2,20,21,37,13,5,6,15,14,12,11,7,8,9,10,16,17,22,26,27,38,39,46,41,47,44,45,40,42,43,49,48/E:(1,2)(3,4)(43,44)(45,46,47)/CRV:39+1,45-1,48.6,49.6/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s4d6;s3d5;;d13;s13;;;s14;w15;w16s19;s17w18;;s14;s15;s23s24;s7s16;s8s17;s26;s26;s27;s27;;s22;s33;s34;s35;s36;s9s16s32;s10d17s37;;d22;;;;;s22;;s11s40d42d43;s12d44d45s47;s1;s2;s3;s4;s5;s6;s13;s18;s19;s20;s21;s23;s23;s24;s24;s25;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s46;s47;/rC:.868,1.5138,0;10.73,7.2275,0;0,1.0058,0;11.6024,7.7278,0;.868,-.4978,0;12.4751,6.227,0;1.736,-.0012,0;11.6126,5.7209,0;1.736,1.0058,0;10.739,6.2218,0;12.475,7.2276,0;;7.037,2.2339,0;8.037,2.2383,0;6.5357,1.3685,0;3.2858,.5023,0;10.4049,4.6269,0;8.5344,3.1058,0;5.5357,1.3685,0;5.0358,.5024,0;9.5344,3.1087,0;4.1201,6.7754,0;8.5409,1.3685,0;7.0397,.4987,0;8.0448,.4943,0;2.6938,-.3125,0;11.4062,4.7352,0;3.5598,-.8125,0;1.9819,-1.9112,0;11.4116,2.9852,0;12.4011,4.6337,0;3.0028,2.268,0;5.0988,6.5705,0;6.0776,6.3655,0;7.0564,6.1605,0;8.0352,5.9556,0;9.0139,5.7506,0;2.6938,1.3169,0;9.9927,5.5456,0;14.2055,8.2303,0;3.4532,6.0303,0;13.8416,6.8637,0;12.8389,8.5942,0;-.3641,-1.3666,0;-1.3666,.3641,0;3.8082,7.7256,0;-1.7306,-1.0025,0;13.3402,7.7289,0;-.8653,-.5013,0;.868,2.0138,0;10.2962,7.4762,0;-.4337,1.2545,0;11.6024,8.2278,0;.8677,-.9978,0;12.909,5.9785,0;6.7863,2.6665,0;8.2831,3.5381,0;5.2857,1.8015,0;5.2858,.0694,0;9.7857,2.6765,0;8.9228,1.6912,0;8.9257,1.0492,0;7.1253,.0061,0;6.5697,.3279,0;8.5152,.325,0;7.9577,.002,0;3.8098,-.3795,0;3.9928,-1.0625,0;3.3098,-1.2455,0;2.4387,-2.1146,0;1.7785,-2.3679,0;1.5252,-1.7078,0;10.9116,2.9837,0;11.9116,2.9867,0;11.4131,2.4852,0;12.3504,4.1363,0;12.4518,5.1311,0;12.8985,4.583,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;4.9964,6.0811,0;5.2013,7.0599,0;5.9751,5.8761,0;6.1801,6.8549,0;6.9539,5.6711,0;7.1589,6.6499,0;7.9327,5.4662,0;8.1376,6.4449,0;8.9114,5.2612,0;9.1164,6.24,0;3.3188,7.828,0;-1.7299,-1.5025,0;
Duplicates	CHEMBL5186288_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186288_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186288_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186288_t0.sdf