CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35578_t0 (11564)

Formula C₆H₇NO

MW 109.13

InChIKey CFZKDDTWZYUZKS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

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 1.3

logP 1.1879

PSA 23.47

MR 36.3825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.83993

PM7_Total_Energy_ev -1311.21857

PM7_Electronic_Energy_ev -5704.27955

PM7_Dipole_Debye 3.57933

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 144.02

PM7_COSMO_Volue_cubic_ang 136.25

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 2.704747235244621

OPENEYE_Name 2-methyl-1-oxido-pyridin-1-ium

SMILES c1cc[n+](c(c1)C)[O-]

Canonical_SMILES CC1CCCCN1O

InChI 1/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3

InChI_3D 1S/C6H13NO/c1-6-4-2-3-5-7(6)8/h6,8H,2-5H2,1H3

AuxInfo 1/0/N:6,1,2,3,4,5,7,8/CRV:7.5/rA:15nCCCCCCN+O-HHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;s7;s1;s2;s3;s4;s6;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3856,2.3732,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;

Duplicates ChEBI35578_t0;ChEBI35578_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35578_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35578_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35578_t0.sdf

Formula	C₆H₇NO
MW	109.13
InChIKey	CFZKDDTWZYUZKS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
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	1.3
logP	1.1879
PSA	23.47
MR	36.3825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.83993
PM7_Total_Energy_ev	-1311.21857
PM7_Electronic_Energy_ev	-5704.27955
PM7_Dipole_Debye	3.57933
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	144.02
PM7_COSMO_Volue_cubic_ang	136.25
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	2.704747235244621
OPENEYE_Name	2-methyl-1-oxido-pyridin-1-ium
SMILES	c1cc[n+](c(c1)C)[O-]
Canonical_SMILES	CC1CCCCN1O
InChI	1/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
InChI_3D	1S/C6H13NO/c1-6-4-2-3-5-7(6)8/h6,8H,2-5H2,1H3
AuxInfo	1/0/N:6,1,2,3,4,5,7,8/CRV:7.5/rA:15nCCCCCCN+O-HHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;s7;s1;s2;s3;s4;s6;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3856,2.3732,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;
Duplicates	ChEBI35578_t0;ChEBI35578_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35578_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35578_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35578_t0.sdf