CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189298_t1 (2531361)

Formula C₃₂H₃₆N₂O₈S₂

MW 640.77

InChIKey DTIFRUNGEJKSRN-KEZRZFILNA-L

Entry_Date 2023-09-01

Net_Charge -2

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 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.24

logP 7.8105

PSA 178.4

MR 179.146

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.61341

PM7_Total_Energy_ev -7506.38806

PM7_Electronic_Energy_ev -75526.60243

PM7_Dipole_Debye 14.6287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.098

PM7_LUMO_Energy_ev 1.726

PM7_COSMO_Area_square_ang 578.3

PM7_COSMO_Volue_cubic_ang 748.13

PM7_Electron_Affinity_ev -1.726

PM7_Ionization_Energy_ev 4.098

PM7_Energy_Gap_ev 5.824

PM7_Global_Hardness_ev 2.912

PM7_Global_Softness_ev 0.3434065934065934

PM7_Chemical_Potential_ev -1.186

PM7_Electronigativity_ev 1.186

PM7_Back_Donation_Energy_ev -0.728

PM7_Electrophilicity_ev 0.24151717032967032

OPENEYE_Name 6-[(2~{E})-3,3-dimethyl-5-sulfonato-2-[(2~{E},4~{E})-5-(1,3,3-trimethyl-5-sulfonato-indol-1-ium-2-yl)penta-2,4-dienylidene]indolin-1-yl]hexanoate

SMILES c1cc(cc2c1[N+](=C(C2(C)C)C=CC=CC=C3C(c4cc(ccc4N3CCCCCC(=O)[O-])S(=O)(=O)[O-])(C)C)C)S(=O)(=O)[O-]

Canonical_SMILES OC(=O)CCCCCN1c2ccc(cc2C(/C/1=CC=CC=CC1=[N](C)c2c(C1(C)C)cc(cc2)S(=O)(=O)O)(C)C)S(=O)(=O)O

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)/p-2/fC32H36N2O8S2/q-2

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)/b9-6+,12-8+,29-13+

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:m/E:m/CRV:33+1,39-1,43.6,44.6/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NO-OOOOOO-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s4d6;s3d5;;;s13;w14;w15;s16;s17w18;;s7s13;s8s14;s21;s21;s22;s22;;s20;s28;s29;s30;s31;s9d13s27;s10s14s32;;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;/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;

Duplicates CHEMBL5189298_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189298_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189298_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189298_t1.sdf

Formula	C₃₂H₃₆N₂O₈S₂
MW	640.77
InChIKey	DTIFRUNGEJKSRN-KEZRZFILNA-L
Entry_Date	2023-09-01
Net_Charge	-2
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	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.24
logP	7.8105
PSA	178.4
MR	179.146
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.61341
PM7_Total_Energy_ev	-7506.38806
PM7_Electronic_Energy_ev	-75526.60243
PM7_Dipole_Debye	14.6287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.098
PM7_LUMO_Energy_ev	1.726
PM7_COSMO_Area_square_ang	578.3
PM7_COSMO_Volue_cubic_ang	748.13
PM7_Electron_Affinity_ev	-1.726
PM7_Ionization_Energy_ev	4.098
PM7_Energy_Gap_ev	5.824
PM7_Global_Hardness_ev	2.912
PM7_Global_Softness_ev	0.3434065934065934
PM7_Chemical_Potential_ev	-1.186
PM7_Electronigativity_ev	1.186
PM7_Back_Donation_Energy_ev	-0.728
PM7_Electrophilicity_ev	0.24151717032967032
OPENEYE_Name	6-[(2~{E})-3,3-dimethyl-5-sulfonato-2-[(2~{E},4~{E})-5-(1,3,3-trimethyl-5-sulfonato-indol-1-ium-2-yl)penta-2,4-dienylidene]indolin-1-yl]hexanoate
SMILES	c1cc(cc2c1[N+](=C(C2(C)C)C=CC=CC=C3C(c4cc(ccc4N3CCCCCC(=O)[O-])S(=O)(=O)[O-])(C)C)C)S(=O)(=O)[O-]
Canonical_SMILES	OC(=O)CCCCCN1c2ccc(cc2C(/C/1=CC=CC=CC1=[N](C)c2c(C1(C)C)cc(cc2)S(=O)(=O)O)(C)C)S(=O)(=O)O
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)/p-2/fC32H36N2O8S2/q-2
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)/b9-6+,12-8+,29-13+
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:m/E:m/CRV:33+1,39-1,43.6,44.6/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NO-OOOOOO-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s4d6;s3d5;;;s13;w14;w15;s16;s17w18;;s7s13;s8s14;s21;s21;s22;s22;;s20;s28;s29;s30;s31;s9d13s27;s10s14s32;;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;/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;
Duplicates	CHEMBL5189298_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189298_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189298_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189298_t1.sdf