CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101071 (1141)

Formula C₁₇H₁₃N₃O₂

MW 291.31

InChIKey OBWGVNZKTJWCLG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.6037

PSA 74.05

MR 86.4824

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.28933

PM7_Total_Energy_ev -3410.92755

PM7_Electronic_Energy_ev -24400.41859

PM7_Dipole_Debye 7.92261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 299.21

PM7_COSMO_Volue_cubic_ang 329.74

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 7.447

PM7_Global_Hardness_ev 3.7235

PM7_Global_Softness_ev 0.26856452262656105

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -0.930875

PM7_Electrophilicity_ev 3.066209513898214

OPENEYE_Name 1-(4-aminophenyl)-3-methyl-chromeno[3,4-d]pyrazol-4-one

SMILES c1ccc2c(c1)c3c(c(nn3c4ccc(cc4)N)C)c(=O)o2

Canonical_SMILES Nc1ccc(cc1)n1nc(c2c1c1ccccc1oc2=O)C

InChI 1/C17H13N3O2/c1-10-15-16(13-4-2-3-5-14(13)22-17(15)21)20(19-10)12-8-6-11(18)7-9-12/h2-9H,18H2,1H3

InChI_3D 1S/C17H13N3O2/c1-10-15-16(13-4-2-3-5-14(13)22-17(15)21)20(19-10)12-8-6-11(18)7-9-12/h2-9H,18H2,1H3

AuxInfo 1/0/N:17,1,2,3,8,6,7,4,5,15,12,11,9,13,10,14,16,20,18,19,21,22/E:(6,7)(8,9)/rA:35nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;s4d5;s6d7;d8s9;s9d10;s10;s10;s15;d15;s11s14s18;s12;d16;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s20;s20;/rC:0,1.0056,0;;.8679,1.5134,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;.8679,-.4978,0;1.7358,1.0056,0;3.4726,1.0054,0;1.6472,3.8018,0;.3067,5.3001,0;1.7371,0,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;3.817,2.5999,0;2.814,2.4976,0;-.3601,6.0454,0;4.341,-.4975,0;2.6038,-.4989,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;.8677,-.9978,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;-.8495,5.943,0;-.204,6.5204,0;

Duplicates CHEMBL101071

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101071.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101071.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101071.sdf

Formula	C₁₇H₁₃N₃O₂
MW	291.31
InChIKey	OBWGVNZKTJWCLG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.6037
PSA	74.05
MR	86.4824
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.28933
PM7_Total_Energy_ev	-3410.92755
PM7_Electronic_Energy_ev	-24400.41859
PM7_Dipole_Debye	7.92261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	299.21
PM7_COSMO_Volue_cubic_ang	329.74
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	7.447
PM7_Global_Hardness_ev	3.7235
PM7_Global_Softness_ev	0.26856452262656105
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-0.930875
PM7_Electrophilicity_ev	3.066209513898214
OPENEYE_Name	1-(4-aminophenyl)-3-methyl-chromeno[3,4-d]pyrazol-4-one
SMILES	c1ccc2c(c1)c3c(c(nn3c4ccc(cc4)N)C)c(=O)o2
Canonical_SMILES	Nc1ccc(cc1)n1nc(c2c1c1ccccc1oc2=O)C
InChI	1/C17H13N3O2/c1-10-15-16(13-4-2-3-5-14(13)22-17(15)21)20(19-10)12-8-6-11(18)7-9-12/h2-9H,18H2,1H3
InChI_3D	1S/C17H13N3O2/c1-10-15-16(13-4-2-3-5-14(13)22-17(15)21)20(19-10)12-8-6-11(18)7-9-12/h2-9H,18H2,1H3
AuxInfo	1/0/N:17,1,2,3,8,6,7,4,5,15,12,11,9,13,10,14,16,20,18,19,21,22/E:(6,7)(8,9)/rA:35nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;s4d5;s6d7;d8s9;s9d10;s10;s10;s15;d15;s11s14s18;s12;d16;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s20;s20;/rC:0,1.0056,0;;.8679,1.5134,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;.8679,-.4978,0;1.7358,1.0056,0;3.4726,1.0054,0;1.6472,3.8018,0;.3067,5.3001,0;1.7371,0,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;3.817,2.5999,0;2.814,2.4976,0;-.3601,6.0454,0;4.341,-.4975,0;2.6038,-.4989,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;.8677,-.9978,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;-.8495,5.943,0;-.204,6.5204,0;
Duplicates	CHEMBL101071
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101071.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101071.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101071.sdf