CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190052_p7 (2532221)

Formula C₂₄H₂₇ClN₅O₂S

MW 485.02

InChIKey KLNQHOMCWQMHMR-SMIZJDBLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 4.5929

PSA 107.01

MR 141.99

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.9656

PM7_Total_Energy_ev -5270.0692

PM7_Electronic_Energy_ev -44162.25213

PM7_Dipole_Debye 33.71102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.221

PM7_LUMO_Energy_ev -4.309

PM7_COSMO_Area_square_ang 493.08

PM7_COSMO_Volue_cubic_ang 564.8

PM7_Electron_Affinity_ev 4.309

PM7_Ionization_Energy_ev 10.221

PM7_Energy_Gap_ev 5.912

PM7_Global_Hardness_ev 2.956

PM7_Global_Softness_ev 0.3382949932341001

PM7_Chemical_Potential_ev -7.265

PM7_Electronigativity_ev 7.265

PM7_Back_Donation_Energy_ev -0.739

PM7_Electrophilicity_ev 8.927642929634642

OPENEYE_Name ~{N}-(2-chloro-6-methyl-phenyl)-2-[[4-[(4-methylpiperazin-1-ium-1-yl)methyl]benzoyl]amino]thiazole-5-carboxamide

SMILES c1cc(c(c(c1)Cl)NC(=O)c2cnc(s2)NC(=O)c3ccc(cc3)C[NH+]4CCN(CC4)C)C

Canonical_SMILES CN1CC[NH+](CC1)Cc1ccc(cc1)C(=O)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl

InChI 1/C24H26ClN5O2S/c1-16-4-3-5-19(25)21(16)27-23(32)20-14-26-24(33-20)28-22(31)18-8-6-17(7-9-18)15-30-12-10-29(2)11-13-30/h3-9,14H,10-13,15H2,1-2H3,(H,27,32)(H,26,28,31)/p+1/fC24H27ClN5O2S/h27-28,30H/q+1

InChI_3D 1S/C24H26ClN5O2S/c1-16-4-3-5-19(25)21(16)27-23(32)20-14-26-24(33-20)28-22(31)18-8-6-17(7-9-18)15-30-12-10-29(2)11-13-30/h3-9,14H,10-13,15H2,1-2H3,(H,27,32)(H,26,28,31)/p+1

AuxInfo 1/1/N:22,23,1,4,7,5,6,2,3,18,19,20,21,8,24,11,10,9,13,14,12,16,17,15,33,25,28,29,26,27,30,31,32/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4;d11;d7s12;d8;;s9;s14;;;s18;s19;s11;;s10;s8d15;s18s19s23;s20s21s24;s12s17;s15s16;d16;d17;s14s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s27;/rC:-4.5421,12.5643,0;-1.2156,5.3318,0;-2.5425,4.214,0;-3.6443,12.124,0;-.5679,4.563,0;-1.8949,3.4452,0;-5.3751,12.0017,0;-5.8498,7.3639,0;-2.1995,5.1534,0;-.9043,3.6158,0;-3.571,11.1266,0;-4.4039,10.5639,0;-5.3102,10.9986,0;-5.0841,8.0071,0;-4.4725,6.5074,0;-2.8438,5.9182,0;-5.1575,9.0044,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.6712,10.6902,0;.8674,-1.4976,0;-.2601,2.851,0;-5.4717,6.4366,0;.8674,-.4976,0;.8674,1.5126,0;-4.3305,9.5666,0;-3.8283,5.7426,0;-2.5036,6.8585,0;-6.0579,9.4395,0;-4.2324,7.4828,0;-6.1389,10.4388,0;-4.5766,13.0631,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-3.23,12.4038,0;-.076,4.6522,0;-2.0664,2.9755,0;-5.824,12.2219,0;-6.3352,7.4839,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.8894,10.2403,0;-2.453,11.14,0;-2.2214,10.4719,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-3.8803,9.3491,0;-3.9984,5.2725,0;1.1895,1.895,0;

Duplicates CHEMBL5190052_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190052_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190052_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190052_p7.sdf

Formula	C₂₄H₂₇ClN₅O₂S
MW	485.02
InChIKey	KLNQHOMCWQMHMR-SMIZJDBLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	4.5929
PSA	107.01
MR	141.99
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.9656
PM7_Total_Energy_ev	-5270.0692
PM7_Electronic_Energy_ev	-44162.25213
PM7_Dipole_Debye	33.71102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.221
PM7_LUMO_Energy_ev	-4.309
PM7_COSMO_Area_square_ang	493.08
PM7_COSMO_Volue_cubic_ang	564.8
PM7_Electron_Affinity_ev	4.309
PM7_Ionization_Energy_ev	10.221
PM7_Energy_Gap_ev	5.912
PM7_Global_Hardness_ev	2.956
PM7_Global_Softness_ev	0.3382949932341001
PM7_Chemical_Potential_ev	-7.265
PM7_Electronigativity_ev	7.265
PM7_Back_Donation_Energy_ev	-0.739
PM7_Electrophilicity_ev	8.927642929634642
OPENEYE_Name	~{N}-(2-chloro-6-methyl-phenyl)-2-[[4-[(4-methylpiperazin-1-ium-1-yl)methyl]benzoyl]amino]thiazole-5-carboxamide
SMILES	c1cc(c(c(c1)Cl)NC(=O)c2cnc(s2)NC(=O)c3ccc(cc3)C[NH+]4CCN(CC4)C)C
Canonical_SMILES	CN1CC[NH+](CC1)Cc1ccc(cc1)C(=O)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl
InChI	1/C24H26ClN5O2S/c1-16-4-3-5-19(25)21(16)27-23(32)20-14-26-24(33-20)28-22(31)18-8-6-17(7-9-18)15-30-12-10-29(2)11-13-30/h3-9,14H,10-13,15H2,1-2H3,(H,27,32)(H,26,28,31)/p+1/fC24H27ClN5O2S/h27-28,30H/q+1
InChI_3D	1S/C24H26ClN5O2S/c1-16-4-3-5-19(25)21(16)27-23(32)20-14-26-24(33-20)28-22(31)18-8-6-17(7-9-18)15-30-12-10-29(2)11-13-30/h3-9,14H,10-13,15H2,1-2H3,(H,27,32)(H,26,28,31)/p+1
AuxInfo	1/1/N:22,23,1,4,7,5,6,2,3,18,19,20,21,8,24,11,10,9,13,14,12,16,17,15,33,25,28,29,26,27,30,31,32/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4;d11;d7s12;d8;;s9;s14;;;s18;s19;s11;;s10;s8d15;s18s19s23;s20s21s24;s12s17;s15s16;d16;d17;s14s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s27;/rC:-4.5421,12.5643,0;-1.2156,5.3318,0;-2.5425,4.214,0;-3.6443,12.124,0;-.5679,4.563,0;-1.8949,3.4452,0;-5.3751,12.0017,0;-5.8498,7.3639,0;-2.1995,5.1534,0;-.9043,3.6158,0;-3.571,11.1266,0;-4.4039,10.5639,0;-5.3102,10.9986,0;-5.0841,8.0071,0;-4.4725,6.5074,0;-2.8438,5.9182,0;-5.1575,9.0044,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.6712,10.6902,0;.8674,-1.4976,0;-.2601,2.851,0;-5.4717,6.4366,0;.8674,-.4976,0;.8674,1.5126,0;-4.3305,9.5666,0;-3.8283,5.7426,0;-2.5036,6.8585,0;-6.0579,9.4395,0;-4.2324,7.4828,0;-6.1389,10.4388,0;-4.5766,13.0631,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-3.23,12.4038,0;-.076,4.6522,0;-2.0664,2.9755,0;-5.824,12.2219,0;-6.3352,7.4839,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.8894,10.2403,0;-2.453,11.14,0;-2.2214,10.4719,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-3.8803,9.3491,0;-3.9984,5.2725,0;1.1895,1.895,0;
Duplicates	CHEMBL5190052_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190052_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190052_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190052_p7.sdf