CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189665 (2531766)

Formula C₁₉H₁₆ClN₅O

MW 365.82

InChIKey RYIIZXBXMHQDSS-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 4.8065

PSA 99.82

MR 103.812

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.34939

PM7_Total_Energy_ev -4042.36163

PM7_Electronic_Energy_ev -32818.30945

PM7_Dipole_Debye 3.82064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.734

PM7_LUMO_Energy_ev -1.55

PM7_COSMO_Area_square_ang 347.07

PM7_COSMO_Volue_cubic_ang 406.66

PM7_Electron_Affinity_ev 1.55

PM7_Ionization_Energy_ev 8.734

PM7_Energy_Gap_ev 7.184

PM7_Global_Hardness_ev 3.592

PM7_Global_Softness_ev 0.27839643652561247

PM7_Chemical_Potential_ev -5.142

PM7_Electronigativity_ev 5.142

PM7_Back_Donation_Energy_ev -0.898

PM7_Electrophilicity_ev 3.680423719376392

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

SMILES c1ccc2c(c1)nc3c(c(n(c3n2)c4c(ccc(c4C)Cl)C)N)C(=O)N

Canonical_SMILES Clc1ccc(c(c1C)n1c(N)c(c2c1nc1ccccc1n2)C(=O)N)C

InChI 1/C19H16ClN5O/c1-9-7-8-11(20)10(2)16(9)25-17(21)14(18(22)26)15-19(25)24-13-6-4-3-5-12(13)23-15/h3-8H,21H2,1-2H3,(H2,22,26)/f/h22H2

InChI_3D 1S/C19H16ClN5O/c1-9-7-8-11(20)10(2)16(9)25-17(21)14(18(22)26)15-19(25)24-13-6-4-3-5-12(13)23-15/h3-8H,21H2,1-2H3,(H2,22,26)

AuxInfo 1/1/N:18,19,1,2,4,5,3,6,8,9,14,10,11,7,12,13,16,17,15,26,23,24,20,21,22,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;;d4;d5s10;s7;d8s9;s6d9;s12;d7;s7;s8;s9;s10d12;s11d15;s13s15s16;s16;s17;d17;s14;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s23;s23;s24;s24;/rC:;0,-1.0057,0;6.2616,-4.1439,0;.8679,.5078,0;.8679,-1.5035,0;5.5898,-4.8917,0;4.4313,.3108,0;5.9487,-3.1941,0;4.2991,-3.7322,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;4.9709,-2.9844,0;4.6052,-4.6896,0;3.4722,-1.0081,0;5.0234,-.5047,0;4.7406,1.2617,0;6.617,-2.4502,0;3.3214,-3.5225,0;2.6012,.5067,0;2.6037,-1.5046,0;4.4307,-1.3199,0;6.0234,-.505,0;4.0718,2.0051,0;5.7189,1.4693,0;3.9368,-5.4335,0;-.4337,.2487,0;-.4327,-1.2563,0;6.7509,-4.2466,0;.8679,1.0078,0;.8677,-2.0035,0;5.7462,-5.3666,0;6.989,-2.7844,0;6.2451,-2.1161,0;6.9512,-2.0783,0;3.2165,-4.0114,0;3.4262,-3.0336,0;2.8325,-3.4176,0;6.2735,-.0721,0;6.2733,-.9381,0;3.5827,1.9013,0;4.2264,2.4806,0;

Duplicates CHEMBL5189665

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189665.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189665.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189665.sdf

Formula	C₁₉H₁₆ClN₅O
MW	365.82
InChIKey	RYIIZXBXMHQDSS-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	4.8065
PSA	99.82
MR	103.812
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.34939
PM7_Total_Energy_ev	-4042.36163
PM7_Electronic_Energy_ev	-32818.30945
PM7_Dipole_Debye	3.82064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.734
PM7_LUMO_Energy_ev	-1.55
PM7_COSMO_Area_square_ang	347.07
PM7_COSMO_Volue_cubic_ang	406.66
PM7_Electron_Affinity_ev	1.55
PM7_Ionization_Energy_ev	8.734
PM7_Energy_Gap_ev	7.184
PM7_Global_Hardness_ev	3.592
PM7_Global_Softness_ev	0.27839643652561247
PM7_Chemical_Potential_ev	-5.142
PM7_Electronigativity_ev	5.142
PM7_Back_Donation_Energy_ev	-0.898
PM7_Electrophilicity_ev	3.680423719376392
OPENEYE_Name	2-amino-1-(3-chloro-2,6-dimethyl-phenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILES	c1ccc2c(c1)nc3c(c(n(c3n2)c4c(ccc(c4C)Cl)C)N)C(=O)N
Canonical_SMILES	Clc1ccc(c(c1C)n1c(N)c(c2c1nc1ccccc1n2)C(=O)N)C
InChI	1/C19H16ClN5O/c1-9-7-8-11(20)10(2)16(9)25-17(21)14(18(22)26)15-19(25)24-13-6-4-3-5-12(13)23-15/h3-8H,21H2,1-2H3,(H2,22,26)/f/h22H2
InChI_3D	1S/C19H16ClN5O/c1-9-7-8-11(20)10(2)16(9)25-17(21)14(18(22)26)15-19(25)24-13-6-4-3-5-12(13)23-15/h3-8H,21H2,1-2H3,(H2,22,26)
AuxInfo	1/1/N:18,19,1,2,4,5,3,6,8,9,14,10,11,7,12,13,16,17,15,26,23,24,20,21,22,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;;d4;d5s10;s7;d8s9;s6d9;s12;d7;s7;s8;s9;s10d12;s11d15;s13s15s16;s16;s17;d17;s14;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s23;s23;s24;s24;/rC:;0,-1.0057,0;6.2616,-4.1439,0;.8679,.5078,0;.8679,-1.5035,0;5.5898,-4.8917,0;4.4313,.3108,0;5.9487,-3.1941,0;4.2991,-3.7322,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;4.9709,-2.9844,0;4.6052,-4.6896,0;3.4722,-1.0081,0;5.0234,-.5047,0;4.7406,1.2617,0;6.617,-2.4502,0;3.3214,-3.5225,0;2.6012,.5067,0;2.6037,-1.5046,0;4.4307,-1.3199,0;6.0234,-.505,0;4.0718,2.0051,0;5.7189,1.4693,0;3.9368,-5.4335,0;-.4337,.2487,0;-.4327,-1.2563,0;6.7509,-4.2466,0;.8679,1.0078,0;.8677,-2.0035,0;5.7462,-5.3666,0;6.989,-2.7844,0;6.2451,-2.1161,0;6.9512,-2.0783,0;3.2165,-4.0114,0;3.4262,-3.0336,0;2.8325,-3.4176,0;6.2735,-.0721,0;6.2733,-.9381,0;3.5827,1.9013,0;4.2264,2.4806,0;
Duplicates	CHEMBL5189665
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189665.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189665.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189665.sdf