CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29136_t0 (8600)

Formula C₅H₅NO

MW 95.1

InChIKey ILVXOBCQQYKLDS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 0.7994

PSA 23.47

MR 31.5755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.46582

PM7_Total_Energy_ev -1161.10939

PM7_Electronic_Energy_ev -4518.81721

PM7_Dipole_Debye 3.88008

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.14

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 126.16

PM7_COSMO_Volue_cubic_ang 115.08

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 9.14

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -4.9305

PM7_Electronigativity_ev 4.9305

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 2.887496169378786

OPENEYE_Name 1-oxidopyridin-1-ium

SMILES c1cc[n+](cc1)[O-]

Canonical_SMILES ON1CCCCC1

InChI 1/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H

InChI_3D 1S/C5H11NO/c7-6-4-2-1-3-5-6/h7H,1-5H2

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/CRV:6.5/rA:12nCCCCCN+O-HHHHH/rB:d1;s1;s2;d3;d4s5;s6;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI29136_t0;ChEBI29136_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29136_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29136_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29136_t0.sdf

Formula	C₅H₅NO
MW	95.1
InChIKey	ILVXOBCQQYKLDS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	0.7994
PSA	23.47
MR	31.5755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.46582
PM7_Total_Energy_ev	-1161.10939
PM7_Electronic_Energy_ev	-4518.81721
PM7_Dipole_Debye	3.88008
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.14
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	126.16
PM7_COSMO_Volue_cubic_ang	115.08
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	9.14
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-4.9305
PM7_Electronigativity_ev	4.9305
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	2.887496169378786
OPENEYE_Name	1-oxidopyridin-1-ium
SMILES	c1cc[n+](cc1)[O-]
Canonical_SMILES	ON1CCCCC1
InChI	1/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H
InChI_3D	1S/C5H11NO/c7-6-4-2-1-3-5-6/h7H,1-5H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/CRV:6.5/rA:12nCCCCCN+O-HHHHH/rB:d1;s1;s2;d3;d4s5;s6;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI29136_t0;ChEBI29136_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29136_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29136_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29136_t0.sdf