CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180287 (96162)

Formula C₈H₁₄O₂

MW 142.2

InChIKey PFHBCQFBHMBAMC-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 6

Unbranched_Chain 7

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 1.17

logP 2.2075

PSA 37.3

MR 41.8678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.656

PM7_Total_Energy_ev -1762.89494

PM7_Electronic_Energy_ev -8475.25929

PM7_Dipole_Debye 2.04599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.951

PM7_LUMO_Energy_ev 0.787

PM7_COSMO_Area_square_ang 204.83

PM7_COSMO_Volue_cubic_ang 198.13

PM7_Electron_Affinity_ev -0.787

PM7_Ionization_Energy_ev 9.951

PM7_Energy_Gap_ev 10.738

PM7_Global_Hardness_ev 5.369

PM7_Global_Softness_ev 0.18625442354255914

PM7_Chemical_Potential_ev -4.582

PM7_Electronigativity_ev 4.582

PM7_Back_Donation_Energy_ev -1.34225

PM7_Electrophilicity_ev 1.9551801080275657

OPENEYE_Name (~{E})-oct-4-enoic acid

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

Canonical_SMILES CCC/C=C/CCC(=O)O

InChI 1/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h4-5H,2-3,6-7H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h4-5H,2-3,6-7H2,1H3,(H,9,10)/b5-4+

AuxInfo 1/1/N:4,8,6,2,1,5,7,3,9,10/E:(9,10)/F:4,8,6,2,1,5,7,3,10,9/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3s5;s4s6;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-.5,-.866,0;-1.5,2.5981,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;-1,3.4641,0;-2.5,2.5981,0;.5,0,0;-1,-.866,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-2.75,3.0311,0;

Duplicates ChEBI180287;ChEBI180312

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180287.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180287.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180287.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	PFHBCQFBHMBAMC-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	6
Unbranched_Chain	7
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	1.17
logP	2.2075
PSA	37.3
MR	41.8678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.656
PM7_Total_Energy_ev	-1762.89494
PM7_Electronic_Energy_ev	-8475.25929
PM7_Dipole_Debye	2.04599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.951
PM7_LUMO_Energy_ev	0.787
PM7_COSMO_Area_square_ang	204.83
PM7_COSMO_Volue_cubic_ang	198.13
PM7_Electron_Affinity_ev	-0.787
PM7_Ionization_Energy_ev	9.951
PM7_Energy_Gap_ev	10.738
PM7_Global_Hardness_ev	5.369
PM7_Global_Softness_ev	0.18625442354255914
PM7_Chemical_Potential_ev	-4.582
PM7_Electronigativity_ev	4.582
PM7_Back_Donation_Energy_ev	-1.34225
PM7_Electrophilicity_ev	1.9551801080275657
OPENEYE_Name	(~{E})-oct-4-enoic acid
SMILES	C(=CCCC)CCC(=O)O
Canonical_SMILES	CCC/C=C/CCC(=O)O
InChI	1/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h4-5H,2-3,6-7H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h4-5H,2-3,6-7H2,1H3,(H,9,10)/b5-4+
AuxInfo	1/1/N:4,8,6,2,1,5,7,3,9,10/E:(9,10)/F:4,8,6,2,1,5,7,3,10,9/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3s5;s4s6;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-.5,-.866,0;-1.5,2.5981,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;-1,3.4641,0;-2.5,2.5981,0;.5,0,0;-1,-.866,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-2.75,3.0311,0;
Duplicates	ChEBI180287;ChEBI180312
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180287.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180287.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180287.sdf