CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI615 (151)

Formula C₇H₇NO₃

MW 153.14

InChIKey BSIMZHVOQZIAOY-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.32

logP -0.1026

PSA 57.61

MR 39.8438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.41938

PM7_Total_Energy_ev -2024.87787

PM7_Electronic_Energy_ev -9775.32475

PM7_Dipole_Debye 5.33849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.498

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 169.95

PM7_COSMO_Volue_cubic_ang 169.83

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 9.498

PM7_Energy_Gap_ev 8.84

PM7_Global_Hardness_ev 4.42

PM7_Global_Softness_ev 0.22624434389140272

PM7_Chemical_Potential_ev -5.078

PM7_Electronigativity_ev 5.078

PM7_Back_Donation_Energy_ev -1.105

PM7_Electrophilicity_ev 2.9169778280542986

OPENEYE_Name (5~{R})-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

SMILES C1=C(N2C(=O)CC2C1)C(=O)O

Canonical_SMILES O=C1C[C@@H]2N1C(=CC2)C(=O)O

InChI 1/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/f/h10H

InChI_3D 1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1

AuxInfo 1/1/N:5,1,6,7,2,3,4,8,9,10,11/E:(10,11)/F:5,1,6,7,2,3,4,8,9,11,10/rA:18cCCCCCCCNOOOHHHHHHH/rB:d1;;s2;s1;s3;s5s6;s2s3s7;d3;d4;s4;s1;s5;s5;s6;s6;s7;s11;/rC:;-.5881,-.8091,0;-2.5392,-.4999,0;-.2793,-1.7602,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;-1.5392,-.4999,0;-3.2463,-1.207,0;-.9485,-2.5032,0;.6989,-1.9683,0;.5,-.0001,0;-.7911,1.2659,0;-.1548,1.0591,0;-3.0392,.5002,0;-2.5392,1.0002,0;-1.6173,.9941,0;.8533,-2.4439,0;

Duplicates ChEBI615

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI615.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI615.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI615.sdf

Formula	C₇H₇NO₃
MW	153.14
InChIKey	BSIMZHVOQZIAOY-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.32
logP	-0.1026
PSA	57.61
MR	39.8438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.41938
PM7_Total_Energy_ev	-2024.87787
PM7_Electronic_Energy_ev	-9775.32475
PM7_Dipole_Debye	5.33849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.498
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	169.95
PM7_COSMO_Volue_cubic_ang	169.83
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	9.498
PM7_Energy_Gap_ev	8.84
PM7_Global_Hardness_ev	4.42
PM7_Global_Softness_ev	0.22624434389140272
PM7_Chemical_Potential_ev	-5.078
PM7_Electronigativity_ev	5.078
PM7_Back_Donation_Energy_ev	-1.105
PM7_Electrophilicity_ev	2.9169778280542986
OPENEYE_Name	(5~{R})-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	C1=C(N2C(=O)CC2C1)C(=O)O
Canonical_SMILES	O=C1C[C@@H]2N1C(=CC2)C(=O)O
InChI	1/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/f/h10H
InChI_3D	1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1
AuxInfo	1/1/N:5,1,6,7,2,3,4,8,9,10,11/E:(10,11)/F:5,1,6,7,2,3,4,8,9,11,10/rA:18cCCCCCCCNOOOHHHHHHH/rB:d1;;s2;s1;s3;s5s6;s2s3s7;d3;d4;s4;s1;s5;s5;s6;s6;s7;s11;/rC:;-.5881,-.8091,0;-2.5392,-.4999,0;-.2793,-1.7602,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;-1.5392,-.4999,0;-3.2463,-1.207,0;-.9485,-2.5032,0;.6989,-1.9683,0;.5,-.0001,0;-.7911,1.2659,0;-.1548,1.0591,0;-3.0392,.5002,0;-2.5392,1.0002,0;-1.6173,.9941,0;.8533,-2.4439,0;
Duplicates	ChEBI615
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI615.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI615.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI615.sdf