CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189298_t0 (2531360)

Formula C₃₂H₃₈N₂O₈S₂

MW 642.78

InChIKey DTIFRUNGEJKSRN-YESWCKIVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 86

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 3.19

logP 7.8105

PSA 178.4

MR 179.146

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.91732

PM7_Total_Energy_ev -7529.91241

PM7_Electronic_Energy_ev -76371.82064

PM7_Dipole_Debye 29.37402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev -1.987

PM7_COSMO_Area_square_ang 591.91

PM7_COSMO_Volue_cubic_ang 758.06

PM7_Electron_Affinity_ev 1.987

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 6.593

PM7_Global_Hardness_ev 3.2965

PM7_Global_Softness_ev 0.3033520400424693

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -0.824125

PM7_Electrophilicity_ev 4.234092560291218

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

SMILES c1cc(cc2c1N(C(=CC=CC=CC3=[N+](c4ccc(cc4C3(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/C=C/C=C2/N(C)c3c(C2(C)C)cc(cc3)S(=O)(=O)O)C(c2c1ccc(c2)S(=O)(=O)O)(C)C

InChI 1/C32H38N2O8S2/c1-31(2)24-20-22(43(37,38)39)15-17-26(24)33(5)28(31)12-8-6-9-13-29-32(3,4)25-21-23(44(40,41)42)16-18-27(25)34(29)19-11-7-10-14-30(35)36/h6,8-9,12-13,15-18,20-21H,7,10-11,14,19H2,1-5H3,(H2-,35,36,37,38,39,40,41,42)/f/h35,37H

InChI_3D 1S/C32H39N2O8S2/c1-31(2)24-20-22(43(37,38)39)15-17-26(24)33(5)28(31)12-8-6-9-13-29-32(3,4)25-21-23(44(40,41)42)16-18-27(25)34(29)19-11-7-10-14-30(35)36/h6,8-9,12-13,15-18,20-21H,7,10-11,14,19H2,1-5H3,(H,35,36)(H,37,38,39)(H,40,41,42)/b8-6+,13-9+,28-12+

AuxInfo 1/2/N:23,24,25,26,27,19,30,17,18,29,31,15,16,28,3,4,1,2,32,5,6,12,11,7,8,9,10,13,14,20,21,22,33,34,36,41,39,40,42,35,37,38,44,43/E:(1,2)(3,4)(35,36)(37,38,39)(40,41,42)/F:23,24,25,26,27,19,30,17,18,29,31,15,16,28,3,4,1,2,32,5,6,12,11,7,8,9,10,13,14,20,21,22,33,34,41,36,42,39,40,35,37,38,44,43/E:(1,2)(3,4)(38,39)(40,41,42)/CRV:34+1,40-1,43.6,44.6/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s4d6;s3d5;;;w13;s14;s15;w16;w17s18;;s7s13;s8s14;s21;s21;s22;s22;;s20;s28;s29;s30;s31;s9s13s27;s10d14s32;;d20;;;;;s20;;s11s35d37d38;s12d39d40s42;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s41;s42;/rC:.868,1.5138,0;9.2432,6.3499,0;0,1.0058,0;10.1171,6.8477,0;.868,-.4978,0;10.9854,5.3443,0;1.736,-.0012,0;10.1214,4.8408,0;1.736,1.0058,0;9.2493,5.3442,0;10.9882,6.3449,0;;3.2858,.5023,0;8.9106,3.7502,0;5.0358,.5024,0;8.0357,2.2346,0;5.5357,1.3685,0;7.0357,2.2346,0;6.5357,1.3685,0;2.632,5.917,0;2.6938,-.3125,0;9.9122,3.8556,0;3.5598,-.8125,0;1.9819,-1.9112,0;9.9124,2.8556,0;11.6527,3.673,0;3.0028,2.268,0;3.6102,5.7092,0;4.5884,5.5014,0;5.5665,5.2936,0;6.5447,5.0858,0;7.5229,4.878,0;2.6938,1.3169,0;8.501,4.6702,0;12.7216,7.3426,0;1.963,5.1738,0;12.3538,5.9771,0;11.3561,7.7104,0;-.3641,-1.3666,0;-1.3666,.3641,0;2.3229,6.868,0;-1.7306,-1.0025,0;11.8549,6.8437,0;-.8653,-.5013,0;.868,2.0138,0;8.8102,6.5998,0;-.4337,1.2545,0;10.1185,7.3477,0;.8677,-.9978,0;11.4186,5.0946,0;5.2858,.0694,0;8.2857,1.8016,0;5.2857,1.8015,0;6.7857,2.6676,0;6.7858,.9355,0;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;9.4124,2.8555,0;10.4124,2.8557,0;9.9125,2.3556,0;11.6005,3.1757,0;11.7049,4.1703,0;12.15,3.6208,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.5063,5.2201,0;3.7141,6.1983,0;4.4845,5.0123,0;4.6923,5.9905,0;5.4626,4.8045,0;5.6704,5.7827,0;6.4408,4.5967,0;6.6486,5.5749,0;7.419,4.3889,0;7.6268,5.3671,0;1.8338,6.972,0;-1.7299,-1.5025,0;

Duplicates CHEMBL5189298_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189298_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189298_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189298_t0.sdf

Formula	C₃₂H₃₈N₂O₈S₂
MW	642.78
InChIKey	DTIFRUNGEJKSRN-YESWCKIVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	86
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	3.19
logP	7.8105
PSA	178.4
MR	179.146
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.91732
PM7_Total_Energy_ev	-7529.91241
PM7_Electronic_Energy_ev	-76371.82064
PM7_Dipole_Debye	29.37402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	-1.987
PM7_COSMO_Area_square_ang	591.91
PM7_COSMO_Volue_cubic_ang	758.06
PM7_Electron_Affinity_ev	1.987
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	6.593
PM7_Global_Hardness_ev	3.2965
PM7_Global_Softness_ev	0.3033520400424693
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-0.824125
PM7_Electrophilicity_ev	4.234092560291218
OPENEYE_Name	1-(5-carboxypentyl)-3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethyl-5-sulfo-indolin-2-ylidene)penta-1,3-dienyl]indol-1-ium-5-sulfonate
SMILES	c1cc(cc2c1N(C(=CC=CC=CC3=[N+](c4ccc(cc4C3(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/C=C/C=C2/N(C)c3c(C2(C)C)cc(cc3)S(=O)(=O)O)C(c2c1ccc(c2)S(=O)(=O)O)(C)C
InChI	1/C32H38N2O8S2/c1-31(2)24-20-22(43(37,38)39)15-17-26(24)33(5)28(31)12-8-6-9-13-29-32(3,4)25-21-23(44(40,41)42)16-18-27(25)34(29)19-11-7-10-14-30(35)36/h6,8-9,12-13,15-18,20-21H,7,10-11,14,19H2,1-5H3,(H2-,35,36,37,38,39,40,41,42)/f/h35,37H
InChI_3D	1S/C32H39N2O8S2/c1-31(2)24-20-22(43(37,38)39)15-17-26(24)33(5)28(31)12-8-6-9-13-29-32(3,4)25-21-23(44(40,41)42)16-18-27(25)34(29)19-11-7-10-14-30(35)36/h6,8-9,12-13,15-18,20-21H,7,10-11,14,19H2,1-5H3,(H,35,36)(H,37,38,39)(H,40,41,42)/b8-6+,13-9+,28-12+
AuxInfo	1/2/N:23,24,25,26,27,19,30,17,18,29,31,15,16,28,3,4,1,2,32,5,6,12,11,7,8,9,10,13,14,20,21,22,33,34,36,41,39,40,42,35,37,38,44,43/E:(1,2)(3,4)(35,36)(37,38,39)(40,41,42)/F:23,24,25,26,27,19,30,17,18,29,31,15,16,28,3,4,1,2,32,5,6,12,11,7,8,9,10,13,14,20,21,22,33,34,41,36,42,39,40,35,37,38,44,43/E:(1,2)(3,4)(38,39)(40,41,42)/CRV:34+1,40-1,43.6,44.6/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s4d6;s3d5;;;w13;s14;s15;w16;w17s18;;s7s13;s8s14;s21;s21;s22;s22;;s20;s28;s29;s30;s31;s9s13s27;s10d14s32;;d20;;;;;s20;;s11s35d37d38;s12d39d40s42;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s41;s42;/rC:.868,1.5138,0;9.2432,6.3499,0;0,1.0058,0;10.1171,6.8477,0;.868,-.4978,0;10.9854,5.3443,0;1.736,-.0012,0;10.1214,4.8408,0;1.736,1.0058,0;9.2493,5.3442,0;10.9882,6.3449,0;;3.2858,.5023,0;8.9106,3.7502,0;5.0358,.5024,0;8.0357,2.2346,0;5.5357,1.3685,0;7.0357,2.2346,0;6.5357,1.3685,0;2.632,5.917,0;2.6938,-.3125,0;9.9122,3.8556,0;3.5598,-.8125,0;1.9819,-1.9112,0;9.9124,2.8556,0;11.6527,3.673,0;3.0028,2.268,0;3.6102,5.7092,0;4.5884,5.5014,0;5.5665,5.2936,0;6.5447,5.0858,0;7.5229,4.878,0;2.6938,1.3169,0;8.501,4.6702,0;12.7216,7.3426,0;1.963,5.1738,0;12.3538,5.9771,0;11.3561,7.7104,0;-.3641,-1.3666,0;-1.3666,.3641,0;2.3229,6.868,0;-1.7306,-1.0025,0;11.8549,6.8437,0;-.8653,-.5013,0;.868,2.0138,0;8.8102,6.5998,0;-.4337,1.2545,0;10.1185,7.3477,0;.8677,-.9978,0;11.4186,5.0946,0;5.2858,.0694,0;8.2857,1.8016,0;5.2857,1.8015,0;6.7857,2.6676,0;6.7858,.9355,0;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;9.4124,2.8555,0;10.4124,2.8557,0;9.9125,2.3556,0;11.6005,3.1757,0;11.7049,4.1703,0;12.15,3.6208,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.5063,5.2201,0;3.7141,6.1983,0;4.4845,5.0123,0;4.6923,5.9905,0;5.4626,4.8045,0;5.6704,5.7827,0;6.4408,4.5967,0;6.6486,5.5749,0;7.419,4.3889,0;7.6268,5.3671,0;1.8338,6.972,0;-1.7299,-1.5025,0;
Duplicates	CHEMBL5189298_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189298_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189298_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189298_t0.sdf