CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191665 (2534001)

Formula C₁₈H₁₄ClN₅O₂

MW 367.79

InChIKey XSNFPLSUBIEKQI-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.2037

PSA 120.05

MR 100.869

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.78764

PM7_Total_Energy_ev -4187.49866

PM7_Electronic_Energy_ev -33045.11439

PM7_Dipole_Debye 6.07622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -1.467

PM7_COSMO_Area_square_ang 338.3

PM7_COSMO_Volue_cubic_ang 397.47

PM7_Electron_Affinity_ev 1.467

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 7.213

PM7_Global_Hardness_ev 3.6065

PM7_Global_Softness_ev 0.2772771384999307

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -0.901625

PM7_Electrophilicity_ev 3.568612539858589

OPENEYE_Name 2-amino-1-(2-chloro-3-hydroxy-6-methyl-phenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

SMILES c1ccc2c(c1)nc3c(c(n(c3n2)c4c(ccc(c4Cl)O)C)N)C(=O)N

Canonical_SMILES NC(=O)c1c(N)n(c2c1nc1ccccc1n2)c1c(C)ccc(c1Cl)O

InChI 1/C18H14ClN5O2/c1-8-6-7-11(25)13(19)15(8)24-16(20)12(17(21)26)14-18(24)23-10-5-3-2-4-9(10)22-14/h2-7,25H,20H2,1H3,(H2,21,26)/f/h21H2

InChI_3D 1S/C18H14ClN5O2/c1-8-6-7-11(25)13(19)15(8)24-16(20)12(17(21)26)14-18(24)23-10-5-3-2-4-9(10)22-14/h2-7,25H,20H2,1H3,(H2,21,26)

AuxInfo 1/1/N:18,1,2,4,5,3,6,8,9,10,13,7,14,11,12,16,17,15,26,22,23,19,20,21,25,24/F:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s7;d8;s6;s12d13;s11;d7;s7;s8;s9d11;s10d15;s12s15s16;s16;s17;d17;s13;s14;s1;s2;s3;s4;s5;s6;s18;s18;s18;s22;s22;s23;s23;s25;/rC:;0,-1.0057,0;4.373,-3.9671,0;.8679,.5078,0;.8679,-1.5035,0;5.3499,-4.181,0;4.4313,.3108,0;4.0643,-3.0159,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;4.7394,-2.2711,0;6.0249,-3.4362,0;5.7231,-2.4775,0;3.4722,-1.0081,0;5.0234,-.5047,0;4.7406,1.2617,0;3.0866,-2.8061,0;2.6012,.5067,0;2.6037,-1.5046,0;4.4307,-1.3199,0;6.7734,-.5053,0;4.0718,2.0051,0;5.7189,1.4693,0;7.0017,-3.6503,0;6.3947,-1.7365,0;-.4337,.2487,0;-.4327,-1.2563,0;4.0372,-4.3375,0;.8679,1.0078,0;.8677,-2.0035,0;5.5021,-4.6573,0;3.1914,-2.3173,0;2.9817,-3.295,0;2.5977,-2.7013,0;7.0235,-.0723,0;7.0233,-.9384,0;3.5827,1.9013,0;4.2264,2.4806,0;7.1533,-4.1267,0;

Duplicates CHEMBL5191665

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191665.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191665.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191665.sdf

Formula	C₁₈H₁₄ClN₅O₂
MW	367.79
InChIKey	XSNFPLSUBIEKQI-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.2037
PSA	120.05
MR	100.869
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.78764
PM7_Total_Energy_ev	-4187.49866
PM7_Electronic_Energy_ev	-33045.11439
PM7_Dipole_Debye	6.07622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-1.467
PM7_COSMO_Area_square_ang	338.3
PM7_COSMO_Volue_cubic_ang	397.47
PM7_Electron_Affinity_ev	1.467
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	7.213
PM7_Global_Hardness_ev	3.6065
PM7_Global_Softness_ev	0.2772771384999307
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-0.901625
PM7_Electrophilicity_ev	3.568612539858589
OPENEYE_Name	2-amino-1-(2-chloro-3-hydroxy-6-methyl-phenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILES	c1ccc2c(c1)nc3c(c(n(c3n2)c4c(ccc(c4Cl)O)C)N)C(=O)N
Canonical_SMILES	NC(=O)c1c(N)n(c2c1nc1ccccc1n2)c1c(C)ccc(c1Cl)O
InChI	1/C18H14ClN5O2/c1-8-6-7-11(25)13(19)15(8)24-16(20)12(17(21)26)14-18(24)23-10-5-3-2-4-9(10)22-14/h2-7,25H,20H2,1H3,(H2,21,26)/f/h21H2
InChI_3D	1S/C18H14ClN5O2/c1-8-6-7-11(25)13(19)15(8)24-16(20)12(17(21)26)14-18(24)23-10-5-3-2-4-9(10)22-14/h2-7,25H,20H2,1H3,(H2,21,26)
AuxInfo	1/1/N:18,1,2,4,5,3,6,8,9,10,13,7,14,11,12,16,17,15,26,22,23,19,20,21,25,24/F:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s7;d8;s6;s12d13;s11;d7;s7;s8;s9d11;s10d15;s12s15s16;s16;s17;d17;s13;s14;s1;s2;s3;s4;s5;s6;s18;s18;s18;s22;s22;s23;s23;s25;/rC:;0,-1.0057,0;4.373,-3.9671,0;.8679,.5078,0;.8679,-1.5035,0;5.3499,-4.181,0;4.4313,.3108,0;4.0643,-3.0159,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;4.7394,-2.2711,0;6.0249,-3.4362,0;5.7231,-2.4775,0;3.4722,-1.0081,0;5.0234,-.5047,0;4.7406,1.2617,0;3.0866,-2.8061,0;2.6012,.5067,0;2.6037,-1.5046,0;4.4307,-1.3199,0;6.7734,-.5053,0;4.0718,2.0051,0;5.7189,1.4693,0;7.0017,-3.6503,0;6.3947,-1.7365,0;-.4337,.2487,0;-.4327,-1.2563,0;4.0372,-4.3375,0;.8679,1.0078,0;.8677,-2.0035,0;5.5021,-4.6573,0;3.1914,-2.3173,0;2.9817,-3.295,0;2.5977,-2.7013,0;7.0235,-.0723,0;7.0233,-.9384,0;3.5827,1.9013,0;4.2264,2.4806,0;7.1533,-4.1267,0;
Duplicates	CHEMBL5191665
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191665.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191665.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191665.sdf