CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46765 (13691)

Formula C₆H₇NO

MW 109.13

InChIKey YZBQHRLRFGPBSL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

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 -0.73

logP 0.4426

PSA 20.31

MR 33.265

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.90605

PM7_Total_Energy_ev -1311.3142

PM7_Electronic_Energy_ev -5827.84386

PM7_Dipole_Debye 3.65272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.137

PM7_LUMO_Energy_ev 0.349

PM7_COSMO_Area_square_ang 139.79

PM7_COSMO_Volue_cubic_ang 132.66

PM7_Electron_Affinity_ev -0.349

PM7_Ionization_Energy_ev 9.137

PM7_Energy_Gap_ev 9.486

PM7_Global_Hardness_ev 4.743

PM7_Global_Softness_ev 0.2108370229812355

PM7_Chemical_Potential_ev -4.394

PM7_Electronigativity_ev 4.394

PM7_Back_Donation_Energy_ev -1.18575

PM7_Electrophilicity_ev 2.0353400801180688

OPENEYE_Name (5~{R})-1-azabicyclo[3.2.0]hept-2-en-7-one

SMILES C1=CN2C(=O)CC2C1

Canonical_SMILES C1[C@H]2CC=CN2C1=O

InChI 1/C6H7NO/c8-6-4-5-2-1-3-7(5)6/h1,3,5H,2,4H2

InChI_3D 1S/C6H7NO/c8-6-4-5-2-1-3-7(5)6/h1,3,5H,2,4H2/t5-/m1/s1

AuxInfo 1/0/N:1,4,2,5,6,3,7,8/rA:15cCCCCCCNOHHHHHHH/rB:d1;;s1;s3;s4s5;s2s3s6;d3;s1;s2;s4;s4;s5;s5;s6;/rC:;-.5881,-.8091,0;-2.5392,-.4999,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;-1.5392,-.4999,0;-3.2463,-1.207,0;.5,-.0001,0;-.4337,-1.2847,0;-.7911,1.2659,0;-.1548,1.0591,0;-3.0392,.5002,0;-2.5392,1.0002,0;-1.6173,.9941,0;

Duplicates ChEBI46765

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46765.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46765.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46765.sdf

Formula	C₆H₇NO
MW	109.13
InChIKey	YZBQHRLRFGPBSL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
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	-0.73
logP	0.4426
PSA	20.31
MR	33.265
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.90605
PM7_Total_Energy_ev	-1311.3142
PM7_Electronic_Energy_ev	-5827.84386
PM7_Dipole_Debye	3.65272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.137
PM7_LUMO_Energy_ev	0.349
PM7_COSMO_Area_square_ang	139.79
PM7_COSMO_Volue_cubic_ang	132.66
PM7_Electron_Affinity_ev	-0.349
PM7_Ionization_Energy_ev	9.137
PM7_Energy_Gap_ev	9.486
PM7_Global_Hardness_ev	4.743
PM7_Global_Softness_ev	0.2108370229812355
PM7_Chemical_Potential_ev	-4.394
PM7_Electronigativity_ev	4.394
PM7_Back_Donation_Energy_ev	-1.18575
PM7_Electrophilicity_ev	2.0353400801180688
OPENEYE_Name	(5~{R})-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILES	C1=CN2C(=O)CC2C1
Canonical_SMILES	C1[C@H]2CC=CN2C1=O
InChI	1/C6H7NO/c8-6-4-5-2-1-3-7(5)6/h1,3,5H,2,4H2
InChI_3D	1S/C6H7NO/c8-6-4-5-2-1-3-7(5)6/h1,3,5H,2,4H2/t5-/m1/s1
AuxInfo	1/0/N:1,4,2,5,6,3,7,8/rA:15cCCCCCCNOHHHHHHH/rB:d1;;s1;s3;s4s5;s2s3s6;d3;s1;s2;s4;s4;s5;s5;s6;/rC:;-.5881,-.8091,0;-2.5392,-.4999,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;-1.5392,-.4999,0;-3.2463,-1.207,0;.5,-.0001,0;-.4337,-1.2847,0;-.7911,1.2659,0;-.1548,1.0591,0;-3.0392,.5002,0;-2.5392,1.0002,0;-1.6173,.9941,0;
Duplicates	ChEBI46765
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46765.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46765.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46765.sdf