CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101206 (1285)

Formula C₁₈H₁₅N₃O

MW 289.34

InChIKey ZREGNNKOZSTGKI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 3.1858

PSA 39.82

MR 89.064

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.02909

PM7_Total_Energy_ev -3265.75985

PM7_Electronic_Energy_ev -24533.78696

PM7_Dipole_Debye 4.84666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 302.33

PM7_COSMO_Volue_cubic_ang 338.3

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 3.0657526630293583

OPENEYE_Name 3,5-dimethyl-1-phenyl-pyrazolo[4,5-c]quinolin-4-one

SMILES c1ccc(cc1)n2c3c4ccccc4n(c(=O)c3c(n2)C)C

Canonical_SMILES Cc1nn(c2c1c(=O)n(c1c2cccc1)C)c1ccccc1

InChI 1/C18H15N3O/c1-12-16-17(21(19-12)13-8-4-3-5-9-13)14-10-6-7-11-15(14)20(2)18(16)22/h3-11H,1-2H3

InChI_3D 1S/C18H15N3O/c1-12-16-17(21(19-12)13-8-4-3-5-9-13)14-10-6-7-11-15(14)20(2)18(16)22/h3-11H,1-2H3

AuxInfo 1/0/N:17,18,1,3,4,2,5,7,8,6,9,15,12,10,13,11,14,16,19,21,20,22/E:(4,5)(8,9)/rA:37nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s10d11;s11;s11;s15;;d15;s12s14s19;s13s16s18;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;/rC:.3067,5.3001,0;0,1.0056,0;1.2849,5.5078,0;-.0081,4.3509,0;;.8679,1.5134,0;1.9552,4.7586,0;.6621,3.6018,0;.8679,-.4978,0;1.7358,1.0056,0;3.4726,1.0054,0;1.6472,3.8018,0;1.7371,0,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;2.6036,-2.2489,0;3.817,2.5999,0;2.814,2.4976,0;2.6038,-.4989,0;4.341,-.4975,0;-.0267,5.6728,0;-.4337,1.2543,0;1.4403,5.983,0;-.4977,4.2492,0;-.4327,-.2506,0;.8679,2.0134,0;2.4443,4.8625,0;.5047,3.1272,0;.8677,-.9978,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;

Duplicates CHEMBL101206

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101206.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101206.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101206.sdf

Formula	C₁₈H₁₅N₃O
MW	289.34
InChIKey	ZREGNNKOZSTGKI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	3.1858
PSA	39.82
MR	89.064
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.02909
PM7_Total_Energy_ev	-3265.75985
PM7_Electronic_Energy_ev	-24533.78696
PM7_Dipole_Debye	4.84666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	302.33
PM7_COSMO_Volue_cubic_ang	338.3
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	3.0657526630293583
OPENEYE_Name	3,5-dimethyl-1-phenyl-pyrazolo[4,5-c]quinolin-4-one
SMILES	c1ccc(cc1)n2c3c4ccccc4n(c(=O)c3c(n2)C)C
Canonical_SMILES	Cc1nn(c2c1c(=O)n(c1c2cccc1)C)c1ccccc1
InChI	1/C18H15N3O/c1-12-16-17(21(19-12)13-8-4-3-5-9-13)14-10-6-7-11-15(14)20(2)18(16)22/h3-11H,1-2H3
InChI_3D	1S/C18H15N3O/c1-12-16-17(21(19-12)13-8-4-3-5-9-13)14-10-6-7-11-15(14)20(2)18(16)22/h3-11H,1-2H3
AuxInfo	1/0/N:17,18,1,3,4,2,5,7,8,6,9,15,12,10,13,11,14,16,19,21,20,22/E:(4,5)(8,9)/rA:37nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s10d11;s11;s11;s15;;d15;s12s14s19;s13s16s18;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;/rC:.3067,5.3001,0;0,1.0056,0;1.2849,5.5078,0;-.0081,4.3509,0;;.8679,1.5134,0;1.9552,4.7586,0;.6621,3.6018,0;.8679,-.4978,0;1.7358,1.0056,0;3.4726,1.0054,0;1.6472,3.8018,0;1.7371,0,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;2.6036,-2.2489,0;3.817,2.5999,0;2.814,2.4976,0;2.6038,-.4989,0;4.341,-.4975,0;-.0267,5.6728,0;-.4337,1.2543,0;1.4403,5.983,0;-.4977,4.2492,0;-.4327,-.2506,0;.8679,2.0134,0;2.4443,4.8625,0;.5047,3.1272,0;.8677,-.9978,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;
Duplicates	CHEMBL101206
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101206.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101206.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101206.sdf