CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180309 (96185)

Formula C₈H₁₄O₂

MW 142.2

InChIKey BBLRVFUTKVICCR-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 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 1.55

logP 2.2075

PSA 37.3

MR 41.8678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.96067

PM7_Total_Energy_ev -1763.01525

PM7_Electronic_Energy_ev -8914.04622

PM7_Dipole_Debye 2.52526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.349

PM7_LUMO_Energy_ev -0.098

PM7_COSMO_Area_square_ang 197.12

PM7_COSMO_Volue_cubic_ang 198.05

PM7_Electron_Affinity_ev 0.098

PM7_Ionization_Energy_ev 10.349

PM7_Energy_Gap_ev 10.251

PM7_Global_Hardness_ev 5.1255

PM7_Global_Softness_ev 0.195102916788606

PM7_Chemical_Potential_ev -5.2235

PM7_Electronigativity_ev 5.2235

PM7_Back_Donation_Energy_ev -1.281375

PM7_Electrophilicity_ev 2.6616868842064187

OPENEYE_Name (~{Z})-3-methylhept-2-enoic acid

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

Canonical_SMILES C/C(=C/C(=O)O)/CCCC

InChI 1/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/b7-6-

AuxInfo 1/1/N:5,4,7,8,6,1,2,3,9,10/E:(9,10)/F:5,4,7,8,6,1,2,3,10,9/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s1;s2;;s2;s5;s6s7;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-4.5,-.866,0;-1.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-4.5,-.366,0;-4.5,-1.366,0;-5,-.866,0;-1.5,-.366,0;-1.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-.25,2.1651,0;

Duplicates ChEBI180309;ChEBI180321

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180309.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180309.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180309.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	BBLRVFUTKVICCR-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	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	1.55
logP	2.2075
PSA	37.3
MR	41.8678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.96067
PM7_Total_Energy_ev	-1763.01525
PM7_Electronic_Energy_ev	-8914.04622
PM7_Dipole_Debye	2.52526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.349
PM7_LUMO_Energy_ev	-0.098
PM7_COSMO_Area_square_ang	197.12
PM7_COSMO_Volue_cubic_ang	198.05
PM7_Electron_Affinity_ev	0.098
PM7_Ionization_Energy_ev	10.349
PM7_Energy_Gap_ev	10.251
PM7_Global_Hardness_ev	5.1255
PM7_Global_Softness_ev	0.195102916788606
PM7_Chemical_Potential_ev	-5.2235
PM7_Electronigativity_ev	5.2235
PM7_Back_Donation_Energy_ev	-1.281375
PM7_Electrophilicity_ev	2.6616868842064187
OPENEYE_Name	(~{Z})-3-methylhept-2-enoic acid
SMILES	C(=C(C)CCCC)C(=O)O
Canonical_SMILES	C/C(=C/C(=O)O)/CCCC
InChI	1/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/b7-6-
AuxInfo	1/1/N:5,4,7,8,6,1,2,3,9,10/E:(9,10)/F:5,4,7,8,6,1,2,3,10,9/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s1;s2;;s2;s5;s6s7;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-4.5,-.866,0;-1.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-4.5,-.366,0;-4.5,-1.366,0;-5,-.866,0;-1.5,-.366,0;-1.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-.25,2.1651,0;
Duplicates	ChEBI180309;ChEBI180321
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180309.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180309.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180309.sdf