CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185006 (2526760)

Formula C₁₈H₁₄Cl₃N₇OS

MW 482.77

InChIKey NHFVAGAOXBUUBZ-TZNLQPBHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.33

logP 6.0459

PSA 125

MR 121.417

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.89356

PM7_Total_Energy_ev -4973.40185

PM7_Electronic_Energy_ev -38751.48405

PM7_Dipole_Debye 4.9735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -1.234

PM7_COSMO_Area_square_ang 444.46

PM7_COSMO_Volue_cubic_ang 495.37

PM7_Electron_Affinity_ev 1.234

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -5.0775

PM7_Electronigativity_ev 5.0775

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 3.3538449655262133

OPENEYE_Name 1-[[4-(5-chloro-2-thienyl)-1,3-dimethyl-pyrazolo[5,4-b]pyridin-6-yl]amino]-3-(2,6-dichloro-4-pyridyl)urea

SMILES c1cc(sc1c2cc(nc3c2c(nn3C)C)NNC(=O)Nc4cc(nc(c4)Cl)Cl)Cl

Canonical_SMILES O=C(Nc1cc(Cl)nc(c1)Cl)NNc1cc(c2ccc(s2)Cl)c2c(n1)n(C)nc2C

InChI 1/C18H14Cl3N7OS/c1-8-16-10(11-3-4-14(21)30-11)7-15(24-17(16)28(2)27-8)25-26-18(29)22-9-5-12(19)23-13(20)6-9/h3-7H,1-2H3,(H,24,25)(H2,22,23,26,29)/f/h22,25-26H

InChI_3D 1S/C18H14Cl3N7OS/c1-8-16-10(11-3-4-14(21)30-11)7-15(24-17(16)28(2)27-8)25-26-18(29)22-9-5-12(19)23-13(20)6-9/h3-7H,1-2H3,(H,24,25)(H2,22,23,26,29)

AuxInfo 1/1/N:17,18,1,2,4,5,3,10,8,7,9,13,14,15,12,6,11,16,28,29,30,23,21,20,24,25,19,22,26,27/E:(5,6)(12,13)(19,20)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNNNOSClClClHHHHHHHHHHHHHH/rB:s1;;;;;d3s6;d4s5;d1s7;s6;d6;s3;s4;d5;d2;;s10;;d10;s11d12;d13s14;s11s18s19;s8s16;s12;s16s24;d16;s9s15;s13;s14;s15;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s23;s24;s25;/rC:.0573,2.0932,0;.3663,3.0458,0;;-4.3251,-2.5119,0;-5.1947,-1.0106,0;1.736,0,0;.868,.5079,0;-4.3294,-1.5119,0;.868,1.5079,0;2.6938,.311,0;1.736,-1.0071,0;0,-1.0058,0;-5.1949,-3.0157,0;-6.0645,-1.5144,0;1.3679,3.0486,0;-2.5974,-1.5094,0;3.0028,1.262,0;3.0028,-2.2695,0;3.2858,-.5036,0;.868,-1.5037,0;-6.0691,-2.5195,0;2.6938,-1.3184,0;-3.4641,-1.0107,0;-.8653,-1.507,0;-1.732,-1.0082,0;-2.596,-2.5094,0;1.6791,2.0935,0;-5.1906,-4.0157,0;-6.9298,-1.013,0;1.9542,3.8587,0;-.418,1.9379,0;.0718,3.4498,0;-.4337,.2487,0;-3.8914,-2.7607,0;-5.1947,-.5106,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7327,-.5082,0;

Duplicates CHEMBL5185006

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185006.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185006.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185006.sdf

Formula	C₁₈H₁₄Cl₃N₇OS
MW	482.77
InChIKey	NHFVAGAOXBUUBZ-TZNLQPBHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.33
logP	6.0459
PSA	125
MR	121.417
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.89356
PM7_Total_Energy_ev	-4973.40185
PM7_Electronic_Energy_ev	-38751.48405
PM7_Dipole_Debye	4.9735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-1.234
PM7_COSMO_Area_square_ang	444.46
PM7_COSMO_Volue_cubic_ang	495.37
PM7_Electron_Affinity_ev	1.234
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-5.0775
PM7_Electronigativity_ev	5.0775
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	3.3538449655262133
OPENEYE_Name	1-[[4-(5-chloro-2-thienyl)-1,3-dimethyl-pyrazolo[5,4-b]pyridin-6-yl]amino]-3-(2,6-dichloro-4-pyridyl)urea
SMILES	c1cc(sc1c2cc(nc3c2c(nn3C)C)NNC(=O)Nc4cc(nc(c4)Cl)Cl)Cl
Canonical_SMILES	O=C(Nc1cc(Cl)nc(c1)Cl)NNc1cc(c2ccc(s2)Cl)c2c(n1)n(C)nc2C
InChI	1/C18H14Cl3N7OS/c1-8-16-10(11-3-4-14(21)30-11)7-15(24-17(16)28(2)27-8)25-26-18(29)22-9-5-12(19)23-13(20)6-9/h3-7H,1-2H3,(H,24,25)(H2,22,23,26,29)/f/h22,25-26H
InChI_3D	1S/C18H14Cl3N7OS/c1-8-16-10(11-3-4-14(21)30-11)7-15(24-17(16)28(2)27-8)25-26-18(29)22-9-5-12(19)23-13(20)6-9/h3-7H,1-2H3,(H,24,25)(H2,22,23,26,29)
AuxInfo	1/1/N:17,18,1,2,4,5,3,10,8,7,9,13,14,15,12,6,11,16,28,29,30,23,21,20,24,25,19,22,26,27/E:(5,6)(12,13)(19,20)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNNNOSClClClHHHHHHHHHHHHHH/rB:s1;;;;;d3s6;d4s5;d1s7;s6;d6;s3;s4;d5;d2;;s10;;d10;s11d12;d13s14;s11s18s19;s8s16;s12;s16s24;d16;s9s15;s13;s14;s15;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s23;s24;s25;/rC:.0573,2.0932,0;.3663,3.0458,0;;-4.3251,-2.5119,0;-5.1947,-1.0106,0;1.736,0,0;.868,.5079,0;-4.3294,-1.5119,0;.868,1.5079,0;2.6938,.311,0;1.736,-1.0071,0;0,-1.0058,0;-5.1949,-3.0157,0;-6.0645,-1.5144,0;1.3679,3.0486,0;-2.5974,-1.5094,0;3.0028,1.262,0;3.0028,-2.2695,0;3.2858,-.5036,0;.868,-1.5037,0;-6.0691,-2.5195,0;2.6938,-1.3184,0;-3.4641,-1.0107,0;-.8653,-1.507,0;-1.732,-1.0082,0;-2.596,-2.5094,0;1.6791,2.0935,0;-5.1906,-4.0157,0;-6.9298,-1.013,0;1.9542,3.8587,0;-.418,1.9379,0;.0718,3.4498,0;-.4337,.2487,0;-3.8914,-2.7607,0;-5.1947,-.5106,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7327,-.5082,0;
Duplicates	CHEMBL5185006
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185006.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185006.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185006.sdf