CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194818_m2 (108003)

Formula C₅H₆N₂O

MW 110.12

InChIKey BHTZCIGVYSJBQB-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 0.6123

PSA 45.75

MR 28.7822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.39186

PM7_Total_Energy_ev -1361.86995

PM7_Electronic_Energy_ev -5690.90032

PM7_Dipole_Debye 2.55988

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.443

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 142.04

PM7_COSMO_Volue_cubic_ang 132.21

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 10.443

PM7_Energy_Gap_ev 9.723

PM7_Global_Hardness_ev 4.8615

PM7_Global_Softness_ev 0.20569782988789467

PM7_Chemical_Potential_ev -5.5815

PM7_Electronigativity_ev 5.5815

PM7_Back_Donation_Energy_ev -1.215375

PM7_Electrophilicity_ev 3.2040668775069423

OPENEYE_Name 1-(1~{H}-pyrazol-5-yl)ethanone

SMILES c1cn[nH]c1C(=O)C

Canonical_SMILES CC(=O)c1ccn[nH]1

InChI 1/C5H6N2O/c1-4(8)5-2-3-6-7-5/h2-3H,1H3,(H,6,7)/f/h7H

InChI_3D 1S/C5H6N2O/c1-4(8)5-2-3-6-7-5/h2-3H,1H3,(H,6,7)

AuxInfo 1/1/N:5,1,2,4,3,6,7,8/F:m/rA:14nCCCCCNNOHHHHHH/rB:s1;d1;s3;s4;d2;s3s6;d4;s1;s2;s5;s5;s5;s7;/rC:;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.583,-.7064,0;.5008,1.5426,0;1.3133,.9518,0;1.1805,-1.7228,0;-.2944,-.4041,0;-.7821,1.1061,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.0803,-.6547,0;1.789,1.1056,0;

Duplicates ChEBI194818_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194818_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194818_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194818_m2.sdf

Formula	C₅H₆N₂O
MW	110.12
InChIKey	BHTZCIGVYSJBQB-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	0.6123
PSA	45.75
MR	28.7822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.39186
PM7_Total_Energy_ev	-1361.86995
PM7_Electronic_Energy_ev	-5690.90032
PM7_Dipole_Debye	2.55988
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.443
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	142.04
PM7_COSMO_Volue_cubic_ang	132.21
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	10.443
PM7_Energy_Gap_ev	9.723
PM7_Global_Hardness_ev	4.8615
PM7_Global_Softness_ev	0.20569782988789467
PM7_Chemical_Potential_ev	-5.5815
PM7_Electronigativity_ev	5.5815
PM7_Back_Donation_Energy_ev	-1.215375
PM7_Electrophilicity_ev	3.2040668775069423
OPENEYE_Name	1-(1~{H}-pyrazol-5-yl)ethanone
SMILES	c1cn[nH]c1C(=O)C
Canonical_SMILES	CC(=O)c1ccn[nH]1
InChI	1/C5H6N2O/c1-4(8)5-2-3-6-7-5/h2-3H,1H3,(H,6,7)/f/h7H
InChI_3D	1S/C5H6N2O/c1-4(8)5-2-3-6-7-5/h2-3H,1H3,(H,6,7)
AuxInfo	1/1/N:5,1,2,4,3,6,7,8/F:m/rA:14nCCCCCNNOHHHHHH/rB:s1;d1;s3;s4;d2;s3s6;d4;s1;s2;s5;s5;s5;s7;/rC:;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.583,-.7064,0;.5008,1.5426,0;1.3133,.9518,0;1.1805,-1.7228,0;-.2944,-.4041,0;-.7821,1.1061,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.0803,-.6547,0;1.789,1.1056,0;
Duplicates	ChEBI194818_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194818_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194818_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194818_m2.sdf