CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190166_p7 (2532338)

Formula C₂₇H₃₀ClN₆O₄S

MW 570.09

InChIKey VCRHKHACTHUMMV-BBJUAFILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.24

logP 4.7109

PSA 142.53

MR 152.457

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.43018

PM7_Total_Energy_ev -6454.9679

PM7_Electronic_Energy_ev -64173.44592

PM7_Dipole_Debye 10.25506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.253

PM7_LUMO_Energy_ev -3.571

PM7_COSMO_Area_square_ang 521.11

PM7_COSMO_Volue_cubic_ang 631.71

PM7_Electron_Affinity_ev 3.571

PM7_Ionization_Energy_ev 11.253

PM7_Energy_Gap_ev 7.682

PM7_Global_Hardness_ev 3.841

PM7_Global_Softness_ev 0.26034886748242647

PM7_Chemical_Potential_ev -7.412

PM7_Electronigativity_ev 7.412

PM7_Back_Donation_Energy_ev -0.96025

PM7_Electrophilicity_ev 7.151489716219735

OPENEYE_Name 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-~{N}-[2-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-2-azoniaspiro[3.3]heptan-6-yl]-1~{H}-indole-2-carboxamide

SMILES c1cc(cc2c1[nH]c(c2S(=O)(=O)c3cc(cc(c3)C)C)C(=O)NC4CC5(C4)C[NH+](C5)Cc6n[nH]c(=O)n6C)Cl

Canonical_SMILES Clc1ccc2c(c1)c(c([nH]2)C(=O)N[C@@H]1C[C@]2(C1)C[N@@H+](C2)Cc1n[nH]c(=O)n1C)S(=O)(=O)c1cc(C)cc(c1)C

InChI 1/C27H29ClN6O4S/c1-15-6-16(2)8-19(7-15)39(37,38)24-20-9-17(28)4-5-21(20)30-23(24)25(35)29-18-10-27(11-18)13-34(14-27)12-22-31-32-26(36)33(22)3/h4-9,18,30H,10-14H2,1-3H3,(H,29,35)(H,32,36)/p+1/fC27H30ClN6O4S/h29,32,34H/q+1

InChI_3D 1S/C27H29ClN6O4S/c1-15-6-16(2)8-19(7-15)39(37,38)24-20-9-17(28)4-5-21(20)30-23(24)25(35)29-18-10-27(11-18)13-34(14-27)12-22-31-32-26(36)33(22)3/h4-9,18,30H,10-14H2,1-3H3,(H,29,35)(H,32,36)/p+1

AuxInfo 1/1/N:24,25,26,2,1,4,5,6,3,18,19,27,20,21,8,9,13,22,11,7,10,15,14,12,17,16,23,39,33,29,28,30,31,32,35,34,36,37,38/E:(1,2)(7,8)(10,11)(13,14)(15,16)(37,38)/F:m/E:m/CRV:39.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;;;s14;;;;;s18s19;s18s19s20s21;s8;s9;;s15;d15;s10s14;s16s28;s15s16s26;s20s21s27;s17s22;d16;d17;;;s11s12d36d37;s13;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s30;s33;s32;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.9329,-4.1267,0;2.6436,-2.9655,0;4.2937,-2.4295,0;1.736,-.0012,0;2.9541,-3.9216,0;4.6042,-3.3855,0;1.736,1.0058,0;3.3117,-2.2146,0;2.6938,-.3125,0;;3.2858,.5023,0;3.6425,7.348,0;2.4397,8.4298,0;4.2858,.5024,0;5.1518,2.7345,0;3.7857,3.1003,0;5.5176,4.1006,0;4.1515,4.4664,0;4.2857,2.2344,0;4.6516,3.6005,0;2.286,-4.6656,0;5.5821,-3.5949,0;1.9771,6.7083,0;4.1425,6.482,0;4.0509,8.2625,0;2.6938,1.3169,0;3.3037,8.934,0;2.6463,7.4514,0;5.0176,4.9665,0;4.7857,1.3684,0;1.5255,8.835,0;4.7859,-.3636,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,-1.2636,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.0874,-4.6022,0;2.1542,-2.863,0;4.6293,-2.0589,0;5.5847,2.9845,0;5.4018,2.3015,0;3.3527,2.8503,0;3.5356,3.5333,0;5.9506,4.3506,0;5.7676,3.6676,0;3.7185,4.2164,0;3.9015,4.8994,0;3.8527,1.9844,0;2.6581,-4.9997,0;1.914,-4.3316,0;1.952,-5.0377,0;5.6868,-3.1059,0;5.4774,-4.0838,0;6.071,-3.6996,0;2.3487,6.3737,0;1.6056,7.0429,0;1.6426,6.3367,0;4.5755,6.732,0;3.7095,6.232,0;2.8483,1.7924,0;3.3546,9.4314,0;5.2857,1.3684,0;5.4506,5.2165,0;

Duplicates CHEMBL5190166_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190166_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190166_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190166_p7.sdf

Formula	C₂₇H₃₀ClN₆O₄S
MW	570.09
InChIKey	VCRHKHACTHUMMV-BBJUAFILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.24
logP	4.7109
PSA	142.53
MR	152.457
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.43018
PM7_Total_Energy_ev	-6454.9679
PM7_Electronic_Energy_ev	-64173.44592
PM7_Dipole_Debye	10.25506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.253
PM7_LUMO_Energy_ev	-3.571
PM7_COSMO_Area_square_ang	521.11
PM7_COSMO_Volue_cubic_ang	631.71
PM7_Electron_Affinity_ev	3.571
PM7_Ionization_Energy_ev	11.253
PM7_Energy_Gap_ev	7.682
PM7_Global_Hardness_ev	3.841
PM7_Global_Softness_ev	0.26034886748242647
PM7_Chemical_Potential_ev	-7.412
PM7_Electronigativity_ev	7.412
PM7_Back_Donation_Energy_ev	-0.96025
PM7_Electrophilicity_ev	7.151489716219735
OPENEYE_Name	5-chloro-3-(3,5-dimethylphenyl)sulfonyl-~{N}-[2-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-2-azoniaspiro[3.3]heptan-6-yl]-1~{H}-indole-2-carboxamide
SMILES	c1cc(cc2c1[nH]c(c2S(=O)(=O)c3cc(cc(c3)C)C)C(=O)NC4CC5(C4)C[NH+](C5)Cc6n[nH]c(=O)n6C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(c([nH]2)C(=O)N[C@@H]1C[C@]2(C1)C[N@@H+](C2)Cc1n[nH]c(=O)n1C)S(=O)(=O)c1cc(C)cc(c1)C
InChI	1/C27H29ClN6O4S/c1-15-6-16(2)8-19(7-15)39(37,38)24-20-9-17(28)4-5-21(20)30-23(24)25(35)29-18-10-27(11-18)13-34(14-27)12-22-31-32-26(36)33(22)3/h4-9,18,30H,10-14H2,1-3H3,(H,29,35)(H,32,36)/p+1/fC27H30ClN6O4S/h29,32,34H/q+1
InChI_3D	1S/C27H29ClN6O4S/c1-15-6-16(2)8-19(7-15)39(37,38)24-20-9-17(28)4-5-21(20)30-23(24)25(35)29-18-10-27(11-18)13-34(14-27)12-22-31-32-26(36)33(22)3/h4-9,18,30H,10-14H2,1-3H3,(H,29,35)(H,32,36)/p+1
AuxInfo	1/1/N:24,25,26,2,1,4,5,6,3,18,19,27,20,21,8,9,13,22,11,7,10,15,14,12,17,16,23,39,33,29,28,30,31,32,35,34,36,37,38/E:(1,2)(7,8)(10,11)(13,14)(15,16)(37,38)/F:m/E:m/CRV:39.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;;;s14;;;;;s18s19;s18s19s20s21;s8;s9;;s15;d15;s10s14;s16s28;s15s16s26;s20s21s27;s17s22;d16;d17;;;s11s12d36d37;s13;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s30;s33;s32;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.9329,-4.1267,0;2.6436,-2.9655,0;4.2937,-2.4295,0;1.736,-.0012,0;2.9541,-3.9216,0;4.6042,-3.3855,0;1.736,1.0058,0;3.3117,-2.2146,0;2.6938,-.3125,0;;3.2858,.5023,0;3.6425,7.348,0;2.4397,8.4298,0;4.2858,.5024,0;5.1518,2.7345,0;3.7857,3.1003,0;5.5176,4.1006,0;4.1515,4.4664,0;4.2857,2.2344,0;4.6516,3.6005,0;2.286,-4.6656,0;5.5821,-3.5949,0;1.9771,6.7083,0;4.1425,6.482,0;4.0509,8.2625,0;2.6938,1.3169,0;3.3037,8.934,0;2.6463,7.4514,0;5.0176,4.9665,0;4.7857,1.3684,0;1.5255,8.835,0;4.7859,-.3636,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,-1.2636,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.0874,-4.6022,0;2.1542,-2.863,0;4.6293,-2.0589,0;5.5847,2.9845,0;5.4018,2.3015,0;3.3527,2.8503,0;3.5356,3.5333,0;5.9506,4.3506,0;5.7676,3.6676,0;3.7185,4.2164,0;3.9015,4.8994,0;3.8527,1.9844,0;2.6581,-4.9997,0;1.914,-4.3316,0;1.952,-5.0377,0;5.6868,-3.1059,0;5.4774,-4.0838,0;6.071,-3.6996,0;2.3487,6.3737,0;1.6056,7.0429,0;1.6426,6.3367,0;4.5755,6.732,0;3.7095,6.232,0;2.8483,1.7924,0;3.3546,9.4314,0;5.2857,1.3684,0;5.4506,5.2165,0;
Duplicates	CHEMBL5190166_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190166_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190166_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190166_p7.sdf