CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189660_t1 (103841)

Formula C₉H₁₀N₂O

MW 162.19

InChIKey QYPBKLSPFWOREG-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 0.3934

PSA 45.22

MR 51.3467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.55762

PM7_Total_Energy_ev -1907.59785

PM7_Electronic_Energy_ev -10121.38866

PM7_Dipole_Debye 5.97332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 193.79

PM7_COSMO_Volue_cubic_ang 196.34

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 2.865201425247237

OPENEYE_Name 5-(3,4-dihydro-2~{H}-pyrrol-5-yl)-1~{H}-pyridin-2-one

SMILES c1cc(=O)[nH]cc1C2=NCCC2

Canonical_SMILES O=c1ccc(c[nH]1)C1=NCCC1

InChI 1/C9H10N2O/c12-9-4-3-7(6-11-9)8-2-1-5-10-8/h3-4,6H,1-2,5H2,(H,11,12)/f/h11H

InChI_3D 1S/C9H10N2O/c12-9-4-3-7(6-11-9)8-2-1-5-10-8/h3-4,6H,1-2,5H2,(H,11,12)

AuxInfo 1/1/N:8,7,1,2,9,3,4,6,5,11,10,12/F:m/rA:22nCCCCCCCCCNNOHHHHHHHHHH/rB:d1;;s1d3;s2;s4;s6;s7;s8;s3s5;d6s9;d5;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;1.8329,-.9987,0;2.8121,-1.2087,0;3.3166,-.3435,0;0,2.0104,0;2.6461,.4046,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7792,-1.4958,0;1.3329,-.9969,0;3.2681,-1.4137,0;2.6563,-1.6838,0;3.6522,.0271,0;3.72,-.6388,0;0,2.5104,0;

Duplicates ChEBI189660_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189660_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189660_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189660_t1.sdf

Formula	C₉H₁₀N₂O
MW	162.19
InChIKey	QYPBKLSPFWOREG-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	0.3934
PSA	45.22
MR	51.3467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.55762
PM7_Total_Energy_ev	-1907.59785
PM7_Electronic_Energy_ev	-10121.38866
PM7_Dipole_Debye	5.97332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	193.79
PM7_COSMO_Volue_cubic_ang	196.34
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	2.865201425247237
OPENEYE_Name	5-(3,4-dihydro-2~{H}-pyrrol-5-yl)-1~{H}-pyridin-2-one
SMILES	c1cc(=O)[nH]cc1C2=NCCC2
Canonical_SMILES	O=c1ccc(c[nH]1)C1=NCCC1
InChI	1/C9H10N2O/c12-9-4-3-7(6-11-9)8-2-1-5-10-8/h3-4,6H,1-2,5H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H10N2O/c12-9-4-3-7(6-11-9)8-2-1-5-10-8/h3-4,6H,1-2,5H2,(H,11,12)
AuxInfo	1/1/N:8,7,1,2,9,3,4,6,5,11,10,12/F:m/rA:22nCCCCCCCCCNNOHHHHHHHHHH/rB:d1;;s1d3;s2;s4;s6;s7;s8;s3s5;d6s9;d5;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;1.8329,-.9987,0;2.8121,-1.2087,0;3.3166,-.3435,0;0,2.0104,0;2.6461,.4046,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7792,-1.4958,0;1.3329,-.9969,0;3.2681,-1.4137,0;2.6563,-1.6838,0;3.6522,.0271,0;3.72,-.6388,0;0,2.5104,0;
Duplicates	ChEBI189660_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189660_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189660_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189660_t1.sdf