CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23500 (7419)

Formula C₄H₆O₂

MW 86.09

InChIKey YMGUBTXCNDTFJI-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 0.481

PSA 37.3

MR 20.9998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.41471

PM7_Total_Energy_ev -1162.52521

PM7_Electronic_Energy_ev -4161.90801

PM7_Dipole_Debye 1.77485

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.196

PM7_LUMO_Energy_ev 0.477

PM7_COSMO_Area_square_ang 121.66

PM7_COSMO_Volue_cubic_ang 108.64

PM7_Electron_Affinity_ev -0.477

PM7_Ionization_Energy_ev 11.196

PM7_Energy_Gap_ev 11.673

PM7_Global_Hardness_ev 5.8365

PM7_Global_Softness_ev 0.17133556069562236

PM7_Chemical_Potential_ev -5.3595

PM7_Electronigativity_ev 5.3595

PM7_Back_Donation_Energy_ev -1.459125

PM7_Electrophilicity_ev 2.460741904394757

OPENEYE_Name cyclopropanecarboxylic acid

SMILES C(=O)(C1CC1)O

Canonical_SMILES OC(=O)C1CC1

InChI 1/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/f/h5H

InChI_3D 1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)

AuxInfo 1/1/N:2,3,4,1,5,6/E:(1,2)(5,6)/F:2,3,4,1,6,5/E:(1,2)/rA:12nCCCCOOHHHHHH/rB:;s2;s1s2s3;d1;s1;s2;s2;s3;s3;s4;s6;/rC:-.2663,1.5107,0;;1,0,0;.5,.8682,0;-.093,2.4956,0;-1.2058,1.1684,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-1.589,1.4896,0;

Duplicates ChEBI23500

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23500.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23500.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23500.sdf

Formula	C₄H₆O₂
MW	86.09
InChIKey	YMGUBTXCNDTFJI-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	0.481
PSA	37.3
MR	20.9998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.41471
PM7_Total_Energy_ev	-1162.52521
PM7_Electronic_Energy_ev	-4161.90801
PM7_Dipole_Debye	1.77485
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.196
PM7_LUMO_Energy_ev	0.477
PM7_COSMO_Area_square_ang	121.66
PM7_COSMO_Volue_cubic_ang	108.64
PM7_Electron_Affinity_ev	-0.477
PM7_Ionization_Energy_ev	11.196
PM7_Energy_Gap_ev	11.673
PM7_Global_Hardness_ev	5.8365
PM7_Global_Softness_ev	0.17133556069562236
PM7_Chemical_Potential_ev	-5.3595
PM7_Electronigativity_ev	5.3595
PM7_Back_Donation_Energy_ev	-1.459125
PM7_Electrophilicity_ev	2.460741904394757
OPENEYE_Name	cyclopropanecarboxylic acid
SMILES	C(=O)(C1CC1)O
Canonical_SMILES	OC(=O)C1CC1
InChI	1/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/f/h5H
InChI_3D	1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)
AuxInfo	1/1/N:2,3,4,1,5,6/E:(1,2)(5,6)/F:2,3,4,1,6,5/E:(1,2)/rA:12nCCCCOOHHHHHH/rB:;s2;s1s2s3;d1;s1;s2;s2;s3;s3;s4;s6;/rC:-.2663,1.5107,0;;1,0,0;.5,.8682,0;-.093,2.4956,0;-1.2058,1.1684,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-1.589,1.4896,0;
Duplicates	ChEBI23500
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23500.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23500.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23500.sdf