CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180246 (96135)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey NIFITBVFNGQSNA-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 6

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 2.73

logP 2.8436

PSA 37.3

MR 51.4818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.71013

PM7_Total_Energy_ev -2062.77023

PM7_Electronic_Energy_ev -11102.43197

PM7_Dipole_Debye 2.55373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.732

PM7_LUMO_Energy_ev -0.278

PM7_COSMO_Area_square_ang 241.86

PM7_COSMO_Volue_cubic_ang 242.8

PM7_Electron_Affinity_ev 0.278

PM7_Ionization_Energy_ev 10.732

PM7_Energy_Gap_ev 10.454

PM7_Global_Hardness_ev 5.227

PM7_Global_Softness_ev 0.1913143294432753

PM7_Chemical_Potential_ev -5.505

PM7_Electronigativity_ev 5.505

PM7_Back_Donation_Energy_ev -1.30675

PM7_Electrophilicity_ev 2.898892768318347

OPENEYE_Name (~{E})-8-methylnon-2-enoic acid

SMILES C(=CCCCCC(C)C)C(=O)O

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

InChI 1/C10H18O2/c1-9(2)7-5-3-4-6-8-10(11)12/h6,8-9H,3-5,7H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H18O2/c1-9(2)7-5-3-4-6-8-10(11)12/h6,8-9H,3-5,7H2,1-2H3,(H,11,12)/b8-6+

AuxInfo 1/1/N:4,5,7,6,8,2,9,1,10,3,11,12/E:(1,2)(11,12)/F:4,5,7,6,8,2,9,1,10,3,12,11/E:(1,2)/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s6;s7;s8;s4s5s9;d3;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-3.866,0;-2.5,-4.866,0;-1.5,-.866,0;-2.5,-.866,0;-2.5,-1.866,0;-2.5,-2.866,0;-2.5,-3.866,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,-3.366,0;-1.5,-4.366,0;-1,-3.866,0;-2,-4.866,0;-3,-4.866,0;-2.5,-5.366,0;-1.5,-.366,0;-1.5,-1.366,0;-3,-.866,0;-2.5,-.366,0;-3,-1.866,0;-2,-1.866,0;-2,-2.866,0;-3,-2.866,0;-3,-3.866,0;-.25,2.1651,0;

Duplicates ChEBI180246

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180246.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180246.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180246.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	NIFITBVFNGQSNA-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	6
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	2.73
logP	2.8436
PSA	37.3
MR	51.4818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.71013
PM7_Total_Energy_ev	-2062.77023
PM7_Electronic_Energy_ev	-11102.43197
PM7_Dipole_Debye	2.55373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.732
PM7_LUMO_Energy_ev	-0.278
PM7_COSMO_Area_square_ang	241.86
PM7_COSMO_Volue_cubic_ang	242.8
PM7_Electron_Affinity_ev	0.278
PM7_Ionization_Energy_ev	10.732
PM7_Energy_Gap_ev	10.454
PM7_Global_Hardness_ev	5.227
PM7_Global_Softness_ev	0.1913143294432753
PM7_Chemical_Potential_ev	-5.505
PM7_Electronigativity_ev	5.505
PM7_Back_Donation_Energy_ev	-1.30675
PM7_Electrophilicity_ev	2.898892768318347
OPENEYE_Name	(~{E})-8-methylnon-2-enoic acid
SMILES	C(=CCCCCC(C)C)C(=O)O
Canonical_SMILES	CC(CCCC/C=C/C(=O)O)C
InChI	1/C10H18O2/c1-9(2)7-5-3-4-6-8-10(11)12/h6,8-9H,3-5,7H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H18O2/c1-9(2)7-5-3-4-6-8-10(11)12/h6,8-9H,3-5,7H2,1-2H3,(H,11,12)/b8-6+
AuxInfo	1/1/N:4,5,7,6,8,2,9,1,10,3,11,12/E:(1,2)(11,12)/F:4,5,7,6,8,2,9,1,10,3,12,11/E:(1,2)/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s6;s7;s8;s4s5s9;d3;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-3.866,0;-2.5,-4.866,0;-1.5,-.866,0;-2.5,-.866,0;-2.5,-1.866,0;-2.5,-2.866,0;-2.5,-3.866,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,-3.366,0;-1.5,-4.366,0;-1,-3.866,0;-2,-4.866,0;-3,-4.866,0;-2.5,-5.366,0;-1.5,-.366,0;-1.5,-1.366,0;-3,-.866,0;-2.5,-.366,0;-3,-1.866,0;-2,-1.866,0;-2,-2.866,0;-3,-2.866,0;-3,-3.866,0;-.25,2.1651,0;
Duplicates	ChEBI180246
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180246.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180246.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180246.sdf