CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187239_s0 (2529135)

Formula C₂₉H₂₀ClN₇O₁₀S₃

MW 758.15

InChIKey PFLCICMDSUJAHL-MCBUCAOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 17

HB_Donor 7

HB_Acceptor 13

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -1.06

logP 8.0149

PSA 316.93

MR 180.069

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.54153

PM7_Total_Energy_ev -8883.53923

PM7_Electronic_Energy_ev -93981.19142

PM7_Dipole_Debye 10.33056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.294

PM7_LUMO_Energy_ev -2.22

PM7_COSMO_Area_square_ang 571.37

PM7_COSMO_Volue_cubic_ang 754.4

PM7_Electron_Affinity_ev 2.22

PM7_Ionization_Energy_ev 8.294

PM7_Energy_Gap_ev 6.074

PM7_Global_Hardness_ev 3.037

PM7_Global_Softness_ev 0.3292723081988805

PM7_Chemical_Potential_ev -5.257

PM7_Electronigativity_ev 5.257

PM7_Back_Donation_Energy_ev -0.75925

PM7_Electrophilicity_ev 4.549892821863681

OPENEYE_Name 1-amino-4-[4-[[4-chloro-6-[3-[(~{R})-hydroxysulfinyl]anilino]-1,3,5-triazin-2-yl]amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid

SMILES c1ccc2c(c1)C(=O)c3c(c(c(cc3Nc4ccc(c(c4)S(=O)(=O)O)Nc5nc(nc(n5)Cl)Nc6cccc(c6)S(=O)O)S(=O)(=O)O)N)C2=O

Canonical_SMILES Clc1nc(nc(n1)Nc1cccc(c1)[S@](=O)O)Nc1ccc(cc1S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O

InChI 1/C29H20ClN7O10S3/c30-27-35-28(33-13-4-3-5-15(10-13)48(40)41)37-29(36-27)34-18-9-8-14(11-20(18)49(42,43)44)32-19-12-21(50(45,46)47)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41)(H,42,43,44)(H,45,46,47)(H2,33,34,35,36,37)/f/h33-34,40,42,45H

InChI_3D 1S/C29H20ClN7O10S3/c30-27-35-28(33-13-4-3-5-15(10-13)48(40)41)37-29(36-27)34-18-9-8-14(11-20(18)49(42,43)44)32-19-12-21(50(45,46)47)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41)(H,42,43,44)(H,45,46,47)(H2,33,34,35,36,37)

AuxInfo 1/1/N:1,2,3,6,9,4,5,7,8,10,11,12,17,18,22,13,14,19,20,23,24,15,16,21,28,29,27,25,26,50,33,34,35,36,31,32,30,37,38,39,44,40,41,45,42,43,46,47,48,49/E:(40,41)(42,43,44)(45,46,47)/F:1,2,3,6,9,4,5,7,8,10,11,12,17,18,22,13,14,19,20,23,24,15,16,21,28,29,27,25,26,50,33,34,35,36,31,32,30,37,38,44,39,45,40,41,46,42,43,47,48,49/E:(43,44)(46,47)/CRV:49.6,50.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOSSSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;;;d4;d5s13;;d15;s6d10;s7d11;s8;d12s15;s16;d9s10;s11d19;s12d21;;;;s13s15;s14s16;d25s26;s25d27;d26s27;s21;s18s20;s17s25;s19s26;d28;d29;;;;;;;;;s22d39s44;s23d40d41s45;s24d42d43s46;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s33;s33;s34;s35;s36;s44;s45;s46;/rC:-7.6081,-6.3435,0;-7.6136,-7.3491,0;-1.7446,2.9962,0;-6.7375,-5.8505,0;-6.7485,-7.8616,0;-1.7372,1.9962,0;-1.7336,-2.9975,0;-.8676,-2.4975,0;-.8762,3.5026,0;-.0021,2.0039,0;-.8705,-4.5027,0;-2.3924,-6.3722,0;-5.8711,-6.353,0;-5.8778,-7.3586,0;-4.1344,-6.3621,0;-4.1402,-7.3702,0;-.8704,1.4974,0;-1.7395,-3.9975,0;.0015,-3.0027,0;-3.2633,-5.8658,0;-3.2749,-7.882,0;-.0006,3.009,0;.0044,-4.0078,0;-2.3983,-7.3803,0;;.8675,-1.5027,0;1.735,0,0;-5.0017,-5.8588,0;-5.0152,-7.8699,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-3.2875,-9.632,0;-3.2589,-4.8658,0;-.8675,.4974,0;.8675,-2.5027,0;-4.9972,-4.8588,0;-5.0233,-8.8699,0;.8588,4.5128,0;2.0199,-4.0228,0;1.0148,-5.7519,0;-2.0388,-8.748,0;-1.0305,-7.0208,0;1.7314,3.0166,0;2.3819,-5.3899,0;-.6711,-8.3885,0;.8632,3.5128,0;1.5174,-4.8873,0;-1.5347,-7.8844,0;2.6025,.4974,0;-8.0394,-6.0906,0;-8.0487,-7.5955,0;-2.179,3.2436,0;-6.735,-5.3505,0;-6.7512,-8.3616,0;-2.1692,1.7443,0;-2.1659,-2.7462,0;-.8668,-1.9975,0;-.8799,4.0026,0;.4312,1.7545,0;-.8734,-5.0027,0;-1.9583,-6.1241,0;-3.7223,-9.8788,0;-2.8563,-9.8851,0;-3.6908,-4.6139,0;-1.2998,.2462,0;1.3005,-2.7527,0;2.1633,3.2685,0;2.8157,-5.1411,0;-.6735,-8.8885,0;

Duplicates CHEMBL5187239_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187239_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187239_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187239_s0.sdf

Formula	C₂₉H₂₀ClN₇O₁₀S₃
MW	758.15
InChIKey	PFLCICMDSUJAHL-MCBUCAOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	17
HB_Donor	7
HB_Acceptor	13
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-1.06
logP	8.0149
PSA	316.93
MR	180.069
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.54153
PM7_Total_Energy_ev	-8883.53923
PM7_Electronic_Energy_ev	-93981.19142
PM7_Dipole_Debye	10.33056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.294
PM7_LUMO_Energy_ev	-2.22
PM7_COSMO_Area_square_ang	571.37
PM7_COSMO_Volue_cubic_ang	754.4
PM7_Electron_Affinity_ev	2.22
PM7_Ionization_Energy_ev	8.294
PM7_Energy_Gap_ev	6.074
PM7_Global_Hardness_ev	3.037
PM7_Global_Softness_ev	0.3292723081988805
PM7_Chemical_Potential_ev	-5.257
PM7_Electronigativity_ev	5.257
PM7_Back_Donation_Energy_ev	-0.75925
PM7_Electrophilicity_ev	4.549892821863681
OPENEYE_Name	1-amino-4-[4-[[4-chloro-6-[3-[(~{R})-hydroxysulfinyl]anilino]-1,3,5-triazin-2-yl]amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid
SMILES	c1ccc2c(c1)C(=O)c3c(c(c(cc3Nc4ccc(c(c4)S(=O)(=O)O)Nc5nc(nc(n5)Cl)Nc6cccc(c6)S(=O)O)S(=O)(=O)O)N)C2=O
Canonical_SMILES	Clc1nc(nc(n1)Nc1cccc(c1)[S@](=O)O)Nc1ccc(cc1S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O
InChI	1/C29H20ClN7O10S3/c30-27-35-28(33-13-4-3-5-15(10-13)48(40)41)37-29(36-27)34-18-9-8-14(11-20(18)49(42,43)44)32-19-12-21(50(45,46)47)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41)(H,42,43,44)(H,45,46,47)(H2,33,34,35,36,37)/f/h33-34,40,42,45H
InChI_3D	1S/C29H20ClN7O10S3/c30-27-35-28(33-13-4-3-5-15(10-13)48(40)41)37-29(36-27)34-18-9-8-14(11-20(18)49(42,43)44)32-19-12-21(50(45,46)47)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41)(H,42,43,44)(H,45,46,47)(H2,33,34,35,36,37)
AuxInfo	1/1/N:1,2,3,6,9,4,5,7,8,10,11,12,17,18,22,13,14,19,20,23,24,15,16,21,28,29,27,25,26,50,33,34,35,36,31,32,30,37,38,39,44,40,41,45,42,43,46,47,48,49/E:(40,41)(42,43,44)(45,46,47)/F:1,2,3,6,9,4,5,7,8,10,11,12,17,18,22,13,14,19,20,23,24,15,16,21,28,29,27,25,26,50,33,34,35,36,31,32,30,37,38,44,39,45,40,41,46,42,43,47,48,49/E:(43,44)(46,47)/CRV:49.6,50.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOSSSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;;;d4;d5s13;;d15;s6d10;s7d11;s8;d12s15;s16;d9s10;s11d19;s12d21;;;;s13s15;s14s16;d25s26;s25d27;d26s27;s21;s18s20;s17s25;s19s26;d28;d29;;;;;;;;;s22d39s44;s23d40d41s45;s24d42d43s46;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s33;s33;s34;s35;s36;s44;s45;s46;/rC:-7.6081,-6.3435,0;-7.6136,-7.3491,0;-1.7446,2.9962,0;-6.7375,-5.8505,0;-6.7485,-7.8616,0;-1.7372,1.9962,0;-1.7336,-2.9975,0;-.8676,-2.4975,0;-.8762,3.5026,0;-.0021,2.0039,0;-.8705,-4.5027,0;-2.3924,-6.3722,0;-5.8711,-6.353,0;-5.8778,-7.3586,0;-4.1344,-6.3621,0;-4.1402,-7.3702,0;-.8704,1.4974,0;-1.7395,-3.9975,0;.0015,-3.0027,0;-3.2633,-5.8658,0;-3.2749,-7.882,0;-.0006,3.009,0;.0044,-4.0078,0;-2.3983,-7.3803,0;;.8675,-1.5027,0;1.735,0,0;-5.0017,-5.8588,0;-5.0152,-7.8699,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-3.2875,-9.632,0;-3.2589,-4.8658,0;-.8675,.4974,0;.8675,-2.5027,0;-4.9972,-4.8588,0;-5.0233,-8.8699,0;.8588,4.5128,0;2.0199,-4.0228,0;1.0148,-5.7519,0;-2.0388,-8.748,0;-1.0305,-7.0208,0;1.7314,3.0166,0;2.3819,-5.3899,0;-.6711,-8.3885,0;.8632,3.5128,0;1.5174,-4.8873,0;-1.5347,-7.8844,0;2.6025,.4974,0;-8.0394,-6.0906,0;-8.0487,-7.5955,0;-2.179,3.2436,0;-6.735,-5.3505,0;-6.7512,-8.3616,0;-2.1692,1.7443,0;-2.1659,-2.7462,0;-.8668,-1.9975,0;-.8799,4.0026,0;.4312,1.7545,0;-.8734,-5.0027,0;-1.9583,-6.1241,0;-3.7223,-9.8788,0;-2.8563,-9.8851,0;-3.6908,-4.6139,0;-1.2998,.2462,0;1.3005,-2.7527,0;2.1633,3.2685,0;2.8157,-5.1411,0;-.6735,-8.8885,0;
Duplicates	CHEMBL5187239_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187239_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187239_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187239_s0.sdf