CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101152_t1 (1234)

Formula C₁₇H₁₃N₃O

MW 275.31

InChIKey HENBVGAVRDHGBK-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

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 3.4

logP 3.1754

PSA 50.68

MR 84.1627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.78653

PM7_Total_Energy_ev -3116.18478

PM7_Electronic_Energy_ev -22413.27769

PM7_Dipole_Debye 5.07467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 287.57

PM7_COSMO_Volue_cubic_ang 317.42

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 3.188463737037511

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

SMILES c1ccc(cc1)n2c3c4ccccc4[nH]c(=O)c3c(n2)C

Canonical_SMILES O=c1[nH]c2ccccc2c2c1c(C)nn2c1ccccc1

InChI 1/C17H13N3O/c1-11-15-16(20(19-11)12-7-3-2-4-8-12)13-9-5-6-10-14(13)18-17(15)21/h2-10H,1H3,(H,18,21)/f/h18H

InChI_3D 1S/C17H13N3O/c1-11-15-16(20(19-11)12-7-3-2-4-8-12)13-9-5-6-10-14(13)18-17(15)21/h2-10H,1H3,(H,18,21)

AuxInfo 1/1/N:17,1,4,5,2,3,8,9,6,7,15,14,10,12,11,13,16,18,19,20,21/E:(3,4)(7,8)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;;d7s10;s10d11;d8s9;s11;s11;s15;s12s16;d15;s13s14s19;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;/rC:.3067,5.3001,0;0,1.0056,0;;1.2849,5.5078,0;-.0081,4.3509,0;.8679,1.5134,0;.8679,-.4978,0;1.9552,4.7586,0;.6621,3.6018,0;1.7358,1.0056,0;3.4726,1.0054,0;1.7371,0,0;2.6012,1.5124,0;1.6472,3.8018,0;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;-.0267,5.6728,0;-.4337,1.2543,0;-.4327,-.2506,0;1.4403,5.983,0;-.4977,4.2492,0;.8679,2.0134,0;.8677,-.9978,0;2.4443,4.8625,0;.5047,3.1272,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;2.6037,-.9989,0;

Duplicates CHEMBL101152_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101152_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101152_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101152_t1.sdf

Formula	C₁₇H₁₃N₃O
MW	275.31
InChIKey	HENBVGAVRDHGBK-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
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	3.4
logP	3.1754
PSA	50.68
MR	84.1627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.78653
PM7_Total_Energy_ev	-3116.18478
PM7_Electronic_Energy_ev	-22413.27769
PM7_Dipole_Debye	5.07467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	287.57
PM7_COSMO_Volue_cubic_ang	317.42
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	3.188463737037511
OPENEYE_Name	3-methyl-1-phenyl-5~{H}-pyrazolo[4,5-c]quinolin-4-one
SMILES	c1ccc(cc1)n2c3c4ccccc4[nH]c(=O)c3c(n2)C
Canonical_SMILES	O=c1[nH]c2ccccc2c2c1c(C)nn2c1ccccc1
InChI	1/C17H13N3O/c1-11-15-16(20(19-11)12-7-3-2-4-8-12)13-9-5-6-10-14(13)18-17(15)21/h2-10H,1H3,(H,18,21)/f/h18H
InChI_3D	1S/C17H13N3O/c1-11-15-16(20(19-11)12-7-3-2-4-8-12)13-9-5-6-10-14(13)18-17(15)21/h2-10H,1H3,(H,18,21)
AuxInfo	1/1/N:17,1,4,5,2,3,8,9,6,7,15,14,10,12,11,13,16,18,19,20,21/E:(3,4)(7,8)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;;d7s10;s10d11;d8s9;s11;s11;s15;s12s16;d15;s13s14s19;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;/rC:.3067,5.3001,0;0,1.0056,0;;1.2849,5.5078,0;-.0081,4.3509,0;.8679,1.5134,0;.8679,-.4978,0;1.9552,4.7586,0;.6621,3.6018,0;1.7358,1.0056,0;3.4726,1.0054,0;1.7371,0,0;2.6012,1.5124,0;1.6472,3.8018,0;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;-.0267,5.6728,0;-.4337,1.2543,0;-.4327,-.2506,0;1.4403,5.983,0;-.4977,4.2492,0;.8679,2.0134,0;.8677,-.9978,0;2.4443,4.8625,0;.5047,3.1272,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;2.6037,-.9989,0;
Duplicates	CHEMBL101152_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101152_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101152_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101152_t1.sdf