CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192024 (2534380)

Formula C₁₉H₁₃ClN₂O₂

MW 336.78

InChIKey HXYAGYYXWVHHHP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 4.8231

PSA 54.98

MR 95.3252

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.28385

PM7_Total_Energy_ev -3738.11894

PM7_Electronic_Energy_ev -26590.09407

PM7_Dipole_Debye 5.51099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 340.49

PM7_COSMO_Volue_cubic_ang 371.99

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 3.405341660161332

OPENEYE_Name methyl 4-(4-chlorophenyl)-3~{H}-pyrrolo[2,3-c]quinoline-7-carboxylate

SMILES c1cc(cc2c1c3cc[nH]c3c(n2)c4ccc(cc4)Cl)C(=O)OC

Canonical_SMILES COC(=O)c1ccc2c(c1)nc(c1c2cc[nH]1)c1ccc(cc1)Cl

InChI 1/C19H13ClN2O2/c1-24-19(23)12-4-7-14-15-8-9-21-18(15)17(22-16(14)10-12)11-2-5-13(20)6-3-11/h2-10,21H,1H3

InChI_3D 1S/C19H13ClN2O2/c1-24-19(23)12-4-7-14-15-8-9-21-18(15)17(22-16(14)10-12)11-2-5-13(20)6-3-11/h2-10,21H,1H3

AuxInfo 1/0/N:19,2,3,4,5,6,1,7,9,8,12,13,16,10,11,14,17,15,18,24,21,20,22,23/E:(2,3)(5,6)/rA:37nCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s1;s7d10;s2d3;s4d8;s8s10;s11;s5d6;s12d15;s13;;d14s17;s9s15;d18;s18s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s21;/rC:.8679,1.5134,0;5.2054,.0053,0;4.3384,-1.4975,0;0,1.0056,0;6.0761,-.497,0;5.2091,-1.9999,0;2.814,2.4976,0;.8679,-.4978,0;3.817,2.5999,0;1.7358,1.0056,0;2.6012,1.5124,0;4.341,-.4975,0;;1.7371,0,0;3.4726,1.0054,0;6.0824,-1.5021,0;3.4748,.0022,0;-.8653,-.5012,0;-1.7292,-2.0025,0;2.6038,-.4989,0;4.224,1.6775,0;-1.732,-.0025,0;-.8639,-1.5012,0;6.9486,-2.0018,0;.8679,2.0134,0;5.2045,.5053,0;3.9051,-1.7471,0;-.4337,1.2543,0;6.5083,-.2456,0;5.2078,-2.4998,0;2.4806,2.8702,0;.8677,-.9978,0;4.0684,3.0321,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;4.7127,1.5719,0;

Duplicates CHEMBL5192024

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192024.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192024.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192024.sdf

Formula	C₁₉H₁₃ClN₂O₂
MW	336.78
InChIKey	HXYAGYYXWVHHHP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	4.8231
PSA	54.98
MR	95.3252
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.28385
PM7_Total_Energy_ev	-3738.11894
PM7_Electronic_Energy_ev	-26590.09407
PM7_Dipole_Debye	5.51099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	340.49
PM7_COSMO_Volue_cubic_ang	371.99
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	3.405341660161332
OPENEYE_Name	methyl 4-(4-chlorophenyl)-3~{H}-pyrrolo[2,3-c]quinoline-7-carboxylate
SMILES	c1cc(cc2c1c3cc[nH]c3c(n2)c4ccc(cc4)Cl)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc2c(c1)nc(c1c2cc[nH]1)c1ccc(cc1)Cl
InChI	1/C19H13ClN2O2/c1-24-19(23)12-4-7-14-15-8-9-21-18(15)17(22-16(14)10-12)11-2-5-13(20)6-3-11/h2-10,21H,1H3
InChI_3D	1S/C19H13ClN2O2/c1-24-19(23)12-4-7-14-15-8-9-21-18(15)17(22-16(14)10-12)11-2-5-13(20)6-3-11/h2-10,21H,1H3
AuxInfo	1/0/N:19,2,3,4,5,6,1,7,9,8,12,13,16,10,11,14,17,15,18,24,21,20,22,23/E:(2,3)(5,6)/rA:37nCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s1;s7d10;s2d3;s4d8;s8s10;s11;s5d6;s12d15;s13;;d14s17;s9s15;d18;s18s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s21;/rC:.8679,1.5134,0;5.2054,.0053,0;4.3384,-1.4975,0;0,1.0056,0;6.0761,-.497,0;5.2091,-1.9999,0;2.814,2.4976,0;.8679,-.4978,0;3.817,2.5999,0;1.7358,1.0056,0;2.6012,1.5124,0;4.341,-.4975,0;;1.7371,0,0;3.4726,1.0054,0;6.0824,-1.5021,0;3.4748,.0022,0;-.8653,-.5012,0;-1.7292,-2.0025,0;2.6038,-.4989,0;4.224,1.6775,0;-1.732,-.0025,0;-.8639,-1.5012,0;6.9486,-2.0018,0;.8679,2.0134,0;5.2045,.5053,0;3.9051,-1.7471,0;-.4337,1.2543,0;6.5083,-.2456,0;5.2078,-2.4998,0;2.4806,2.8702,0;.8677,-.9978,0;4.0684,3.0321,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;4.7127,1.5719,0;
Duplicates	CHEMBL5192024
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192024.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192024.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192024.sdf