CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179473 (95460)

Formula C₇H₁₂O₂

MW 128.17

InChIKey HCLVGAZUVMWYLF-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

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 0.72

logP 1.8174

PSA 37.3

MR 37.0608

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.96975

PM7_Total_Energy_ev -1612.94193

PM7_Electronic_Energy_ev -7445.74559

PM7_Dipole_Debye 1.76005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.921

PM7_LUMO_Energy_ev 0.757

PM7_COSMO_Area_square_ang 182.35

PM7_COSMO_Volue_cubic_ang 177.76

PM7_Electron_Affinity_ev -0.757

PM7_Ionization_Energy_ev 9.921

PM7_Energy_Gap_ev 10.678

PM7_Global_Hardness_ev 5.339

PM7_Global_Softness_ev 0.1873009926952613

PM7_Chemical_Potential_ev -4.582

PM7_Electronigativity_ev 4.582

PM7_Back_Donation_Energy_ev -1.33475

PM7_Electrophilicity_ev 1.9661663232815134

OPENEYE_Name 5-methylhex-5-enoic acid

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

Canonical_SMILES CC(=C)CCCC(=O)O

InChI 1/C7H12O2/c1-6(2)4-3-5-7(8)9/h1,3-5H2,2H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H12O2/c1-6(2)4-3-5-7(8)9/h1,3-5H2,2H3,(H,8,9)

AuxInfo 1/1/N:1,4,7,5,6,2,3,8,9/E:(8,9)/F:1,4,7,5,6,2,3,9,8/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s2;s2;s3;s5s6;d3;s3;s1;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;1,0,0;3,-3.4641,0;1.5,.866,0;1.5,-.866,0;2.5,-2.5981,0;2,-1.7321,0;2.5,-4.3301,0;4,-3.4641,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;1.933,-.616,0;1.067,-1.116,0;2.067,-2.8481,0;2.933,-2.3481,0;2.433,-1.4821,0;1.567,-1.9821,0;4.25,-3.8971,0;

Duplicates ChEBI179473

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179473.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179473.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179473.sdf

Formula	C₇H₁₂O₂
MW	128.17
InChIKey	HCLVGAZUVMWYLF-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
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	0.72
logP	1.8174
PSA	37.3
MR	37.0608
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.96975
PM7_Total_Energy_ev	-1612.94193
PM7_Electronic_Energy_ev	-7445.74559
PM7_Dipole_Debye	1.76005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.921
PM7_LUMO_Energy_ev	0.757
PM7_COSMO_Area_square_ang	182.35
PM7_COSMO_Volue_cubic_ang	177.76
PM7_Electron_Affinity_ev	-0.757
PM7_Ionization_Energy_ev	9.921
PM7_Energy_Gap_ev	10.678
PM7_Global_Hardness_ev	5.339
PM7_Global_Softness_ev	0.1873009926952613
PM7_Chemical_Potential_ev	-4.582
PM7_Electronigativity_ev	4.582
PM7_Back_Donation_Energy_ev	-1.33475
PM7_Electrophilicity_ev	1.9661663232815134
OPENEYE_Name	5-methylhex-5-enoic acid
SMILES	C=C(C)CCCC(=O)O
Canonical_SMILES	CC(=C)CCCC(=O)O
InChI	1/C7H12O2/c1-6(2)4-3-5-7(8)9/h1,3-5H2,2H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H12O2/c1-6(2)4-3-5-7(8)9/h1,3-5H2,2H3,(H,8,9)
AuxInfo	1/1/N:1,4,7,5,6,2,3,8,9/E:(8,9)/F:1,4,7,5,6,2,3,9,8/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s2;s2;s3;s5s6;d3;s3;s1;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;1,0,0;3,-3.4641,0;1.5,.866,0;1.5,-.866,0;2.5,-2.5981,0;2,-1.7321,0;2.5,-4.3301,0;4,-3.4641,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;1.933,-.616,0;1.067,-1.116,0;2.067,-2.8481,0;2.933,-2.3481,0;2.433,-1.4821,0;1.567,-1.9821,0;4.25,-3.8971,0;
Duplicates	ChEBI179473
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179473.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179473.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179473.sdf