CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187067 (101518)

Formula C₆H₈O₂

MW 112.13

InChIKey VTZDPQGGOUEESD-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 5

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 0.44

logP 0.8745

PSA 37.3

MR 30.8898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.10781

PM7_Total_Energy_ev -1435.04595

PM7_Electronic_Energy_ev -5687.72072

PM7_Dipole_Debye 2.11531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.483

PM7_LUMO_Energy_ev 0.72

PM7_COSMO_Area_square_ang 161.92

PM7_COSMO_Volue_cubic_ang 147.11

PM7_Electron_Affinity_ev -0.72

PM7_Ionization_Energy_ev 10.483

PM7_Energy_Gap_ev 11.203

PM7_Global_Hardness_ev 5.6015

PM7_Global_Softness_ev 0.1785236097473891

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -1.400375

PM7_Electrophilicity_ev 2.1270233196465234

OPENEYE_Name hex-4-ynoic acid

SMILES C(#CCCC(=O)O)C

Canonical_SMILES CC#CCCC(=O)O

InChI 1/C6H8O2/c1-2-3-4-5-6(7)8/h4-5H2,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C6H8O2/c1-2-3-4-5-6(7)8/h4-5H2,1H3,(H,7,8)

AuxInfo 1/1/N:4,1,2,5,6,3,7,8/E:(7,8)/F:4,1,2,5,6,3,8,7/rA:16nCCCCCCOOHHHHHHHH/rB:t1;;s1;s2;s3s5;d3;s3;s4;s4;s4;s5;s5;s6;s6;s8;/rC:;1,0,0;4,0,0;-1,0,0;2,0,0;3,0,0;4.5,-.866,0;4.5,.866,0;-1,.5,0;-1.5,0,0;-1,-.5,0;2,.5,0;2,-.5,0;3,-.5,0;3,.5,0;5,.866,0;

Duplicates ChEBI187067

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187067.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187067.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187067.sdf

Formula	C₆H₈O₂
MW	112.13
InChIKey	VTZDPQGGOUEESD-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	5
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	0.44
logP	0.8745
PSA	37.3
MR	30.8898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.10781
PM7_Total_Energy_ev	-1435.04595
PM7_Electronic_Energy_ev	-5687.72072
PM7_Dipole_Debye	2.11531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.483
PM7_LUMO_Energy_ev	0.72
PM7_COSMO_Area_square_ang	161.92
PM7_COSMO_Volue_cubic_ang	147.11
PM7_Electron_Affinity_ev	-0.72
PM7_Ionization_Energy_ev	10.483
PM7_Energy_Gap_ev	11.203
PM7_Global_Hardness_ev	5.6015
PM7_Global_Softness_ev	0.1785236097473891
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-1.400375
PM7_Electrophilicity_ev	2.1270233196465234
OPENEYE_Name	hex-4-ynoic acid
SMILES	C(#CCCC(=O)O)C
Canonical_SMILES	CC#CCCC(=O)O
InChI	1/C6H8O2/c1-2-3-4-5-6(7)8/h4-5H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H8O2/c1-2-3-4-5-6(7)8/h4-5H2,1H3,(H,7,8)
AuxInfo	1/1/N:4,1,2,5,6,3,7,8/E:(7,8)/F:4,1,2,5,6,3,8,7/rA:16nCCCCCCOOHHHHHHHH/rB:t1;;s1;s2;s3s5;d3;s3;s4;s4;s4;s5;s5;s6;s6;s8;/rC:;1,0,0;4,0,0;-1,0,0;2,0,0;3,0,0;4.5,-.866,0;4.5,.866,0;-1,.5,0;-1.5,0,0;-1,-.5,0;2,.5,0;2,-.5,0;3,-.5,0;3,.5,0;5,.866,0;
Duplicates	ChEBI187067
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187067.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187067.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187067.sdf