CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112442 (13645)

Formula C₁₀H₁₅N₃O

MW 193.25

InChIKey KPQLRNNPRYBTLP-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.0987

PSA 57.78

MR 54.9804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.52508

PM7_Total_Energy_ev -2283.50072

PM7_Electronic_Energy_ev -13355.17806

PM7_Dipole_Debye 2.32303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev 0.555

PM7_COSMO_Area_square_ang 244.43

PM7_COSMO_Volue_cubic_ang 248.2

PM7_Electron_Affinity_ev -0.555

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 9.458

PM7_Global_Hardness_ev 4.729

PM7_Global_Softness_ev 0.2114611968703743

PM7_Chemical_Potential_ev -4.174

PM7_Electronigativity_ev 4.174

PM7_Back_Donation_Energy_ev -1.18225

PM7_Electrophilicity_ev 1.8420676675829986

OPENEYE_Name ~{N}-(5-cyclopropyl-1~{H}-pyrazol-3-yl)butanamide

SMILES c1c([nH]nc1NC(=O)CCC)C2CC2

Canonical_SMILES CCCC(=O)Nc1cc([nH]n1)C1CC1

InChI 1/C10H15N3O/c1-2-3-10(14)11-9-6-8(12-13-9)7-4-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)/f/h11-12H

InChI_3D 1S/C10H15N3O/c1-2-3-10(14)11-9-6-8(12-13-9)7-4-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)

AuxInfo 1/1/N:8,10,9,5,6,1,7,2,3,4,13,12,11,14/E:(4,5)/F:m/E:m/rA:29nCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2s5s6;;s4;s8s9;d3;s2s11;s3s4;d4;s1;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;-2.0006,.591,0;.892,-1.5301,0;1.8619,-1.7735,0;1.5883,-.8097,0;-1.3756,-2.3432,0;-1.7922,-.3871,0;-1.5839,-1.3651,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.9517,.8996,0;-.2944,-.4041,0;.6881,-1.9866,0;.4777,-1.2501,0;2.3593,-1.7224,0;1.8261,-2.2722,0;2.0381,-.5914,0;-1.8646,-2.4474,0;-.8866,-2.239,0;-1.2715,-2.8322,0;-2.2813,-.4912,0;-1.3032,-.2829,0;-1.0949,-1.261,0;-2.073,-1.4693,0;1.789,1.1056,0;-1.3618,1.7495,0;

Duplicates CHEMBL112442

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112442.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112442.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112442.sdf

Formula	C₁₀H₁₅N₃O
MW	193.25
InChIKey	KPQLRNNPRYBTLP-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.0987
PSA	57.78
MR	54.9804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.52508
PM7_Total_Energy_ev	-2283.50072
PM7_Electronic_Energy_ev	-13355.17806
PM7_Dipole_Debye	2.32303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	0.555
PM7_COSMO_Area_square_ang	244.43
PM7_COSMO_Volue_cubic_ang	248.2
PM7_Electron_Affinity_ev	-0.555
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	9.458
PM7_Global_Hardness_ev	4.729
PM7_Global_Softness_ev	0.2114611968703743
PM7_Chemical_Potential_ev	-4.174
PM7_Electronigativity_ev	4.174
PM7_Back_Donation_Energy_ev	-1.18225
PM7_Electrophilicity_ev	1.8420676675829986
OPENEYE_Name	~{N}-(5-cyclopropyl-1~{H}-pyrazol-3-yl)butanamide
SMILES	c1c([nH]nc1NC(=O)CCC)C2CC2
Canonical_SMILES	CCCC(=O)Nc1cc([nH]n1)C1CC1
InChI	1/C10H15N3O/c1-2-3-10(14)11-9-6-8(12-13-9)7-4-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)/f/h11-12H
InChI_3D	1S/C10H15N3O/c1-2-3-10(14)11-9-6-8(12-13-9)7-4-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
AuxInfo	1/1/N:8,10,9,5,6,1,7,2,3,4,13,12,11,14/E:(4,5)/F:m/E:m/rA:29nCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2s5s6;;s4;s8s9;d3;s2s11;s3s4;d4;s1;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;-2.0006,.591,0;.892,-1.5301,0;1.8619,-1.7735,0;1.5883,-.8097,0;-1.3756,-2.3432,0;-1.7922,-.3871,0;-1.5839,-1.3651,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.9517,.8996,0;-.2944,-.4041,0;.6881,-1.9866,0;.4777,-1.2501,0;2.3593,-1.7224,0;1.8261,-2.2722,0;2.0381,-.5914,0;-1.8646,-2.4474,0;-.8866,-2.239,0;-1.2715,-2.8322,0;-2.2813,-.4912,0;-1.3032,-.2829,0;-1.0949,-1.261,0;-2.073,-1.4693,0;1.789,1.1056,0;-1.3618,1.7495,0;
Duplicates	CHEMBL112442
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112442.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112442.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112442.sdf