CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1461 (351)

Formula C₄H₄O₂

MW 84.07

InChIKey KKAHGSQLSTUDAV-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 3

Unbranched_Chain 3

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 -0.23

logP 0.0943

PSA 37.3

MR 21.2758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.31736

PM7_Total_Energy_ev -1134.73713

PM7_Electronic_Energy_ev -3692.96365

PM7_Dipole_Debye 1.84257

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.108

PM7_LUMO_Energy_ev 0.582

PM7_COSMO_Area_square_ang 122.1

PM7_COSMO_Volue_cubic_ang 106.68

PM7_Electron_Affinity_ev -0.582

PM7_Ionization_Energy_ev 11.108

PM7_Energy_Gap_ev 11.69

PM7_Global_Hardness_ev 5.845

PM7_Global_Softness_ev 0.1710863986313088

PM7_Chemical_Potential_ev -5.263

PM7_Electronigativity_ev 5.263

PM7_Back_Donation_Energy_ev -1.46125

PM7_Electrophilicity_ev 2.369475534644996

OPENEYE_Name but-3-ynoic acid

SMILES C#CCC(=O)O

Canonical_SMILES OC(=O)CC#C

InChI 1/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)/f/h5H

InChI_3D 1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)

AuxInfo 1/1/N:1,2,4,3,5,6/E:(5,6)/F:1,2,4,3,6,5/rA:10nCCCCOOHHHH/rB:t1;;s2s3;d3;s3;s1;s4;s4;s6;/rC:;1,0,0;3,0,0;2,0,0;3.5,-.866,0;3.5,.866,0;-.5,0,0;2,.5,0;2,-.5,0;4,.866,0;

Duplicates ChEBI1461

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1461.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1461.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1461.sdf

Formula	C₄H₄O₂
MW	84.07
InChIKey	KKAHGSQLSTUDAV-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	3
Unbranched_Chain	3
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	-0.23
logP	0.0943
PSA	37.3
MR	21.2758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.31736
PM7_Total_Energy_ev	-1134.73713
PM7_Electronic_Energy_ev	-3692.96365
PM7_Dipole_Debye	1.84257
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.108
PM7_LUMO_Energy_ev	0.582
PM7_COSMO_Area_square_ang	122.1
PM7_COSMO_Volue_cubic_ang	106.68
PM7_Electron_Affinity_ev	-0.582
PM7_Ionization_Energy_ev	11.108
PM7_Energy_Gap_ev	11.69
PM7_Global_Hardness_ev	5.845
PM7_Global_Softness_ev	0.1710863986313088
PM7_Chemical_Potential_ev	-5.263
PM7_Electronigativity_ev	5.263
PM7_Back_Donation_Energy_ev	-1.46125
PM7_Electrophilicity_ev	2.369475534644996
OPENEYE_Name	but-3-ynoic acid
SMILES	C#CCC(=O)O
Canonical_SMILES	OC(=O)CC#C
InChI	1/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)/f/h5H
InChI_3D	1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)
AuxInfo	1/1/N:1,2,4,3,5,6/E:(5,6)/F:1,2,4,3,6,5/rA:10nCCCCOOHHHH/rB:t1;;s2s3;d3;s3;s1;s4;s4;s6;/rC:;1,0,0;3,0,0;2,0,0;3.5,-.866,0;3.5,.866,0;-.5,0,0;2,.5,0;2,-.5,0;4,.866,0;
Duplicates	ChEBI1461
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1461.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1461.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1461.sdf