CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16540_t1 (5710)

Formula C₅H₅NO

MW 95.1

InChIKey UBQKCCHYAOITMY-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 0.3749

PSA 32.86

MR 27.0627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.75563

PM7_Total_Energy_ev -1162.9404

PM7_Electronic_Energy_ev -4516.16353

PM7_Dipole_Debye 4.2451

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 125.55

PM7_COSMO_Volue_cubic_ang 114.29

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 8.931

PM7_Global_Hardness_ev 4.4655

PM7_Global_Softness_ev 0.22393908856790953

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.116375

PM7_Electrophilicity_ev 2.658297643041093

OPENEYE_Name 1~{H}-pyridin-2-one

SMILES c1cc[nH]c(=O)c1

Canonical_SMILES O=c1cccc[nH]1

InChI 1/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)/f/h6H

InChI_3D 1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)

AuxInfo 1/1/N:1,2,3,4,5,6,7/F:m/rA:12nCCCCCNOHHHHH/rB:s1;d1;d2;s3;s4s5;d5;s1;s2;s3;s4;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;0,2.5104,0;

Duplicates ChEBI16540_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16540_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16540_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16540_t1.sdf

Formula	C₅H₅NO
MW	95.1
InChIKey	UBQKCCHYAOITMY-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	0.3749
PSA	32.86
MR	27.0627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.75563
PM7_Total_Energy_ev	-1162.9404
PM7_Electronic_Energy_ev	-4516.16353
PM7_Dipole_Debye	4.2451
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	125.55
PM7_COSMO_Volue_cubic_ang	114.29
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	8.931
PM7_Global_Hardness_ev	4.4655
PM7_Global_Softness_ev	0.22393908856790953
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.116375
PM7_Electrophilicity_ev	2.658297643041093
OPENEYE_Name	1~{H}-pyridin-2-one
SMILES	c1cc[nH]c(=O)c1
Canonical_SMILES	O=c1cccc[nH]1
InChI	1/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)/f/h6H
InChI_3D	1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,7/F:m/rA:12nCCCCCNOHHHHH/rB:s1;d1;d2;s3;s4s5;d5;s1;s2;s3;s4;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;0,2.5104,0;
Duplicates	ChEBI16540_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16540_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16540_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16540_t1.sdf