CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36128 (11749)

Formula C₄H₅O₂

MW 85.08

InChIKey YMGUBTXCNDTFJI-DLKLZUBSNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 0.481

PSA 37.3

MR 20.9998

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.22143

PM7_Total_Energy_ev -1150.27701

PM7_Electronic_Energy_ev -3973.47677

PM7_Dipole_Debye 7.27842

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.374

PM7_LUMO_Energy_ev 6.393

PM7_COSMO_Area_square_ang 119.13

PM7_COSMO_Volue_cubic_ang 106.11

PM7_Electron_Affinity_ev -6.393

PM7_Ionization_Energy_ev 4.374

PM7_Energy_Gap_ev 10.767

PM7_Global_Hardness_ev 5.3835

PM7_Global_Softness_ev 0.1857527630723507

PM7_Chemical_Potential_ev 1.0095

PM7_Electronigativity_ev -1.0095

PM7_Back_Donation_Energy_ev -1.345875

PM7_Electrophilicity_ev 0.09464941487879633

OPENEYE_Name cyclopropanecarboxylate

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)/p-1/fC4H5O2/q-1

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:m/E:m/rA:11nCCCCO-OHHHHH/rB:;s2;s1s2s3;s1;d1;s2;s2;s3;s3;s4;/rC:-.2663,1.5107,0;;1,0,0;.5,.8682,0;-1.2058,1.1684,0;-.093,2.4956,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;

Duplicates ChEBI36128

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36128.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36128.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36128.sdf

Formula	C₄H₅O₂
MW	85.08
InChIKey	YMGUBTXCNDTFJI-DLKLZUBSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	0.481
PSA	37.3
MR	20.9998
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.22143
PM7_Total_Energy_ev	-1150.27701
PM7_Electronic_Energy_ev	-3973.47677
PM7_Dipole_Debye	7.27842
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.374
PM7_LUMO_Energy_ev	6.393
PM7_COSMO_Area_square_ang	119.13
PM7_COSMO_Volue_cubic_ang	106.11
PM7_Electron_Affinity_ev	-6.393
PM7_Ionization_Energy_ev	4.374
PM7_Energy_Gap_ev	10.767
PM7_Global_Hardness_ev	5.3835
PM7_Global_Softness_ev	0.1857527630723507
PM7_Chemical_Potential_ev	1.0095
PM7_Electronigativity_ev	-1.0095
PM7_Back_Donation_Energy_ev	-1.345875
PM7_Electrophilicity_ev	0.09464941487879633
OPENEYE_Name	cyclopropanecarboxylate
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)/p-1/fC4H5O2/q-1
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:m/E:m/rA:11nCCCCO-OHHHHH/rB:;s2;s1s2s3;s1;d1;s2;s2;s3;s3;s4;/rC:-.2663,1.5107,0;;1,0,0;.5,.8682,0;-1.2058,1.1684,0;-.093,2.4956,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;
Duplicates	ChEBI36128
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36128.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36128.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36128.sdf