CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199902 (2542895)

Formula C₁₅H₁₂ClN₅O₆S₂

MW 457.86

InChIKey IDRAXNQYNHACIM-FFALWDKENA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.02

logP 4.8132

PSA 188.23

MR 103.642

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.9193

PM7_Total_Energy_ev -5326.22944

PM7_Electronic_Energy_ev -40707.99761

PM7_Dipole_Debye 4.87011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -1.325

PM7_COSMO_Area_square_ang 389.05

PM7_COSMO_Volue_cubic_ang 446.15

PM7_Electron_Affinity_ev 1.325

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -5.4205

PM7_Electronigativity_ev 5.4205

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 3.5870858564277865

OPENEYE_Name 2-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

SMILES c1ccc(c(c1)Nc2nc(nc(n2)Cl)Nc3ccccc3S(=O)(=O)O)S(=O)(=O)O

Canonical_SMILES Clc1nc(nc(n1)Nc1ccccc1S(=O)(=O)O)Nc1ccccc1S(=O)(=O)O

InChI 1/C15H12ClN5O6S2/c16-13-19-14(17-9-5-1-3-7-11(9)28(22,23)24)21-15(20-13)18-10-6-2-4-8-12(10)29(25,26)27/h1-8H,(H,22,23,24)(H,25,26,27)(H2,17,18,19,20,21)/f/h17-18,22,25H

InChI_3D 1S/C15H12ClN5O6S2/c16-13-19-14(17-9-5-1-3-7-11(9)28(22,23)24)21-15(20-13)18-10-6-2-4-8-12(10)29(25,26)27/h1-8H,(H,22,23,24)(H,25,26,27)(H2,17,18,19,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,13,14,29,19,20,17,18,16,21,22,25,23,24,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)(22,23,24,25,26,27)(28,29)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,11,12,15,13,14,29,19,20,17,18,16,25,21,22,26,23,24,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)(22,25)(23,24,26,27)(28,29)/CRV:28.6,29.6/rA:41nCCCCCCCCCCCCCCCNNNNNOOOOOOSSClHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;d13s14;s13d15;d14s15;s9s13;s10s14;;;;;;;s11d21d22s25;s12d23d24s26;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s25;s26;/rC:-.005,3.7501,0;-2.3832,-3.3725,0;-.8696,4.2526,0;-2.389,-4.3725,0;-.0021,2.75,0;-1.5171,-2.8725,0;-1.7402,3.75,0;-1.52,-4.8777,0;-.8727,2.2474,0;-.648,-3.3777,0;-1.7461,2.7449,0;-.6451,-4.3828,0;;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;-3.1121,3.1109,0;-2.1121,1.3788,0;-.2831,-5.7499,0;.722,-4.0208,0;-3.4781,1.7449,0;1.084,-5.3879,0;-2.6121,2.2449,0;.2195,-4.8854,0;2.6025,.4974,0;.428,4.0001,0;-2.8154,-3.1212,0;-.8689,4.7526,0;-2.8231,-4.6206,0;.4312,2.5007,0;-1.5163,-2.3725,0;-2.1724,4.0013,0;-1.5229,-5.3777,0;-1.2998,.2462,0;1.3005,-2.7527,0;-3.9112,1.9949,0;1.0825,-5.8879,0;

Duplicates CHEMBL5199902

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199902.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199902.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199902.sdf

Formula	C₁₅H₁₂ClN₅O₆S₂
MW	457.86
InChIKey	IDRAXNQYNHACIM-FFALWDKENA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.02
logP	4.8132
PSA	188.23
MR	103.642
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.9193
PM7_Total_Energy_ev	-5326.22944
PM7_Electronic_Energy_ev	-40707.99761
PM7_Dipole_Debye	4.87011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-1.325
PM7_COSMO_Area_square_ang	389.05
PM7_COSMO_Volue_cubic_ang	446.15
PM7_Electron_Affinity_ev	1.325
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-5.4205
PM7_Electronigativity_ev	5.4205
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	3.5870858564277865
OPENEYE_Name	2-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILES	c1ccc(c(c1)Nc2nc(nc(n2)Cl)Nc3ccccc3S(=O)(=O)O)S(=O)(=O)O
Canonical_SMILES	Clc1nc(nc(n1)Nc1ccccc1S(=O)(=O)O)Nc1ccccc1S(=O)(=O)O
InChI	1/C15H12ClN5O6S2/c16-13-19-14(17-9-5-1-3-7-11(9)28(22,23)24)21-15(20-13)18-10-6-2-4-8-12(10)29(25,26)27/h1-8H,(H,22,23,24)(H,25,26,27)(H2,17,18,19,20,21)/f/h17-18,22,25H
InChI_3D	1S/C15H12ClN5O6S2/c16-13-19-14(17-9-5-1-3-7-11(9)28(22,23)24)21-15(20-13)18-10-6-2-4-8-12(10)29(25,26)27/h1-8H,(H,22,23,24)(H,25,26,27)(H2,17,18,19,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,13,14,29,19,20,17,18,16,21,22,25,23,24,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)(22,23,24,25,26,27)(28,29)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,11,12,15,13,14,29,19,20,17,18,16,25,21,22,26,23,24,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)(22,25)(23,24,26,27)(28,29)/CRV:28.6,29.6/rA:41nCCCCCCCCCCCCCCCNNNNNOOOOOOSSClHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;d13s14;s13d15;d14s15;s9s13;s10s14;;;;;;;s11d21d22s25;s12d23d24s26;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s25;s26;/rC:-.005,3.7501,0;-2.3832,-3.3725,0;-.8696,4.2526,0;-2.389,-4.3725,0;-.0021,2.75,0;-1.5171,-2.8725,0;-1.7402,3.75,0;-1.52,-4.8777,0;-.8727,2.2474,0;-.648,-3.3777,0;-1.7461,2.7449,0;-.6451,-4.3828,0;;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;-3.1121,3.1109,0;-2.1121,1.3788,0;-.2831,-5.7499,0;.722,-4.0208,0;-3.4781,1.7449,0;1.084,-5.3879,0;-2.6121,2.2449,0;.2195,-4.8854,0;2.6025,.4974,0;.428,4.0001,0;-2.8154,-3.1212,0;-.8689,4.7526,0;-2.8231,-4.6206,0;.4312,2.5007,0;-1.5163,-2.3725,0;-2.1724,4.0013,0;-1.5229,-5.3777,0;-1.2998,.2462,0;1.3005,-2.7527,0;-3.9112,1.9949,0;1.0825,-5.8879,0;
Duplicates	CHEMBL5199902
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199902.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199902.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199902.sdf