CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180319_s0 (96190)

Formula C₈H₁₄O₂

MW 142.2

InChIKey VWZXHJHVCHFVNZ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

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 1.51

logP 2.0634

PSA 37.3

MR 41.8678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.83602

PM7_Total_Energy_ev -1762.83841

PM7_Electronic_Energy_ev -8903.51483

PM7_Dipole_Debye 2.04194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.047

PM7_LUMO_Energy_ev 0.653

PM7_COSMO_Area_square_ang 200.59

PM7_COSMO_Volue_cubic_ang 198.2

PM7_Electron_Affinity_ev -0.653

PM7_Ionization_Energy_ev 10.047

PM7_Energy_Gap_ev 10.7

PM7_Global_Hardness_ev 5.35

PM7_Global_Softness_ev 0.18691588785046728

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -1.3375

PM7_Electrophilicity_ev 2.061851308411215

OPENEYE_Name (~{E},2~{S})-2-ethylhex-3-enoic acid

SMILES C(=CC(C(=O)O)CC)CC

Canonical_SMILES CC/C=C/[C@@H](C(=O)O)CC

InChI 1/C8H14O2/c1-3-5-6-7(4-2)8(9)10/h5-7H,3-4H2,1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H14O2/c1-3-5-6-7(4-2)8(9)10/h5-7H,3-4H2,1-2H3,(H,9,10)/b6-5+/t7-/m0/s1

AuxInfo 1/1/N:4,5,6,7,1,2,8,3,9,10/E:(9,10)/F:4,5,6,7,1,2,8,3,10,9/rA:24cCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;;;;s1s4;s5;s2s3s7;d3;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;-.5,-.866,0;.5,-2.5981,0;-1,1.7321,0;-1.7321,-2.7321,0;-.5,.866,0;-.866,-2.2321,0;0,-1.7321,0;1.5,-2.5981,0;0,-3.4641,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-1.9821,-2.299,0;-2.1651,-2.9821,0;-1.4821,-3.1651,0;-.067,1.116,0;-.933,.616,0;-.616,-2.6651,0;-1.116,-1.799,0;.433,-1.4821,0;.25,-3.8971,0;

Duplicates ChEBI180319_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180319_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180319_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180319_s0.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	VWZXHJHVCHFVNZ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
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	1.51
logP	2.0634
PSA	37.3
MR	41.8678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.83602
PM7_Total_Energy_ev	-1762.83841
PM7_Electronic_Energy_ev	-8903.51483
PM7_Dipole_Debye	2.04194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.047
PM7_LUMO_Energy_ev	0.653
PM7_COSMO_Area_square_ang	200.59
PM7_COSMO_Volue_cubic_ang	198.2
PM7_Electron_Affinity_ev	-0.653
PM7_Ionization_Energy_ev	10.047
PM7_Energy_Gap_ev	10.7
PM7_Global_Hardness_ev	5.35
PM7_Global_Softness_ev	0.18691588785046728
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-1.3375
PM7_Electrophilicity_ev	2.061851308411215
OPENEYE_Name	(~{E},2~{S})-2-ethylhex-3-enoic acid
SMILES	C(=CC(C(=O)O)CC)CC
Canonical_SMILES	CC/C=C/[C@@H](C(=O)O)CC
InChI	1/C8H14O2/c1-3-5-6-7(4-2)8(9)10/h5-7H,3-4H2,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H14O2/c1-3-5-6-7(4-2)8(9)10/h5-7H,3-4H2,1-2H3,(H,9,10)/b6-5+/t7-/m0/s1
AuxInfo	1/1/N:4,5,6,7,1,2,8,3,9,10/E:(9,10)/F:4,5,6,7,1,2,8,3,10,9/rA:24cCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;;;;s1s4;s5;s2s3s7;d3;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;-.5,-.866,0;.5,-2.5981,0;-1,1.7321,0;-1.7321,-2.7321,0;-.5,.866,0;-.866,-2.2321,0;0,-1.7321,0;1.5,-2.5981,0;0,-3.4641,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-1.9821,-2.299,0;-2.1651,-2.9821,0;-1.4821,-3.1651,0;-.067,1.116,0;-.933,.616,0;-.616,-2.6651,0;-1.116,-1.799,0;.433,-1.4821,0;.25,-3.8971,0;
Duplicates	ChEBI180319_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180319_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180319_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180319_s0.sdf