CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101154_t1 (1236)

Formula C₁₇H₁₂ClN₃O

MW 309.75

InChIKey PVZJYXVABSUAGS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

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 4.01

logP 3.8288

PSA 50.68

MR 89.1727

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.37403

PM7_Total_Energy_ev -3369.69162

PM7_Electronic_Energy_ev -24199.37098

PM7_Dipole_Debye 5.55726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 306.93

PM7_COSMO_Volue_cubic_ang 341.09

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -5.171

PM7_Electronigativity_ev 5.171

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 3.4386884002057614

OPENEYE_Name 1-(3-chlorophenyl)-3-methyl-5~{H}-pyrazolo[4,5-c]quinolin-4-one

SMILES c1ccc2c(c1)c3c(c(nn3c4cccc(c4)Cl)C)c(=O)[nH]2

Canonical_SMILES Clc1cccc(c1)n1nc(c2c1c1ccccc1[nH]c2=O)C

InChI 1/C17H12ClN3O/c1-10-15-16(13-7-2-3-8-14(13)19-17(15)22)21(20-10)12-6-4-5-11(18)9-12/h2-9H,1H3,(H,19,22)/f/h19H

InChI_3D 1S/C17H12ClN3O/c1-10-15-16(13-7-2-3-8-14(13)19-17(15)22)21(20-10)12-6-4-5-11(18)9-12/h2-9H,1H3,(H,19,22)

AuxInfo 1/1/N:17,1,2,3,7,6,4,5,8,15,14,13,9,11,10,12,16,22,18,19,20,21/F:m/rA:34nCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;;d5s9;s9d10;s6d8;d7s8;s10;s10;s15;s11s16;d15;s12s13s19;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;/rC:0,1.0056,0;;-.002,4.3408,0;.8679,1.5134,0;.8679,-.4978,0;.668,3.5984,0;.3103,5.2963,0;1.9594,4.7573,0;1.7358,1.0056,0;3.4726,1.0054,0;1.7371,0,0;2.6012,1.5124,0;1.6472,3.8018,0;1.2926,5.5094,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;2.6038,-.4989,0;3.817,2.5999,0;2.814,2.4976,0;4.341,-.4975,0;1.6033,6.4599,0;-.4337,1.2543,0;-.4327,-.2506,0;-.4911,4.237,0;.8679,2.0134,0;.8677,-.9978,0;.5127,3.1232,0;-.0247,5.6675,0;2.449,4.859,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;2.6037,-.9989,0;

Duplicates CHEMBL101154_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101154_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101154_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101154_t1.sdf

Formula	C₁₇H₁₂ClN₃O
MW	309.75
InChIKey	PVZJYXVABSUAGS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
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	4.01
logP	3.8288
PSA	50.68
MR	89.1727
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.37403
PM7_Total_Energy_ev	-3369.69162
PM7_Electronic_Energy_ev	-24199.37098
PM7_Dipole_Debye	5.55726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	306.93
PM7_COSMO_Volue_cubic_ang	341.09
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-5.171
PM7_Electronigativity_ev	5.171
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	3.4386884002057614
OPENEYE_Name	1-(3-chlorophenyl)-3-methyl-5~{H}-pyrazolo[4,5-c]quinolin-4-one
SMILES	c1ccc2c(c1)c3c(c(nn3c4cccc(c4)Cl)C)c(=O)[nH]2
Canonical_SMILES	Clc1cccc(c1)n1nc(c2c1c1ccccc1[nH]c2=O)C
InChI	1/C17H12ClN3O/c1-10-15-16(13-7-2-3-8-14(13)19-17(15)22)21(20-10)12-6-4-5-11(18)9-12/h2-9H,1H3,(H,19,22)/f/h19H
InChI_3D	1S/C17H12ClN3O/c1-10-15-16(13-7-2-3-8-14(13)19-17(15)22)21(20-10)12-6-4-5-11(18)9-12/h2-9H,1H3,(H,19,22)
AuxInfo	1/1/N:17,1,2,3,7,6,4,5,8,15,14,13,9,11,10,12,16,22,18,19,20,21/F:m/rA:34nCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;;d5s9;s9d10;s6d8;d7s8;s10;s10;s15;s11s16;d15;s12s13s19;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;/rC:0,1.0056,0;;-.002,4.3408,0;.8679,1.5134,0;.8679,-.4978,0;.668,3.5984,0;.3103,5.2963,0;1.9594,4.7573,0;1.7358,1.0056,0;3.4726,1.0054,0;1.7371,0,0;2.6012,1.5124,0;1.6472,3.8018,0;1.2926,5.5094,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;2.6038,-.4989,0;3.817,2.5999,0;2.814,2.4976,0;4.341,-.4975,0;1.6033,6.4599,0;-.4337,1.2543,0;-.4327,-.2506,0;-.4911,4.237,0;.8679,2.0134,0;.8677,-.9978,0;.5127,3.1232,0;-.0247,5.6675,0;2.449,4.859,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;2.6037,-.9989,0;
Duplicates	CHEMBL101154_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101154_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101154_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101154_t1.sdf