CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180230 (96123)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey IZOFWCYKCWUJBY-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 8

Unbranched_Chain 9

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 2.16

logP 2.9877

PSA 37.3

MR 51.4818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.68358

PM7_Total_Energy_ev -2062.81966

PM7_Electronic_Energy_ev -10923.41908

PM7_Dipole_Debye 1.94231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.775

PM7_LUMO_Energy_ev 0.792

PM7_COSMO_Area_square_ang 245.4

PM7_COSMO_Volue_cubic_ang 241.99

PM7_Electron_Affinity_ev -0.792

PM7_Ionization_Energy_ev 9.775

PM7_Energy_Gap_ev 10.567

PM7_Global_Hardness_ev 5.2835

PM7_Global_Softness_ev 0.18926847733509983

PM7_Chemical_Potential_ev -4.4915

PM7_Electronigativity_ev 4.4915

PM7_Back_Donation_Energy_ev -1.320875

PM7_Electrophilicity_ev 1.909110651083562

OPENEYE_Name (~{E})-dec-6-enoic acid

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

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

InChI 1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h4-5H,2-3,6-9H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h4-5H,2-3,6-9H2,1H3,(H,11,12)/b5-4+

AuxInfo 1/1/N:4,8,5,1,2,6,9,10,7,3,11,12/E:(11,12)/F:4,8,5,1,2,6,9,10,7,3,12,11/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4s5;s6;s7s9;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;-.5,-.866,0;2,-5.1962,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;1.5,-4.3301,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-6.0622,0;3,-5.1962,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.067,-4.5801,0;1.933,-4.0801,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;3.25,-5.6292,0;

Duplicates ChEBI180230

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180230.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180230.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180230.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	IZOFWCYKCWUJBY-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	8
Unbranched_Chain	9
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	2.16
logP	2.9877
PSA	37.3
MR	51.4818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.68358
PM7_Total_Energy_ev	-2062.81966
PM7_Electronic_Energy_ev	-10923.41908
PM7_Dipole_Debye	1.94231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.775
PM7_LUMO_Energy_ev	0.792
PM7_COSMO_Area_square_ang	245.4
PM7_COSMO_Volue_cubic_ang	241.99
PM7_Electron_Affinity_ev	-0.792
PM7_Ionization_Energy_ev	9.775
PM7_Energy_Gap_ev	10.567
PM7_Global_Hardness_ev	5.2835
PM7_Global_Softness_ev	0.18926847733509983
PM7_Chemical_Potential_ev	-4.4915
PM7_Electronigativity_ev	4.4915
PM7_Back_Donation_Energy_ev	-1.320875
PM7_Electrophilicity_ev	1.909110651083562
OPENEYE_Name	(~{E})-dec-6-enoic acid
SMILES	C(=CCCCCC(=O)O)CCC
Canonical_SMILES	CCC/C=C/CCCCC(=O)O
InChI	1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h4-5H,2-3,6-9H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h4-5H,2-3,6-9H2,1H3,(H,11,12)/b5-4+
AuxInfo	1/1/N:4,8,5,1,2,6,9,10,7,3,11,12/E:(11,12)/F:4,8,5,1,2,6,9,10,7,3,12,11/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4s5;s6;s7s9;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;-.5,-.866,0;2,-5.1962,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;1.5,-4.3301,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-6.0622,0;3,-5.1962,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.067,-4.5801,0;1.933,-4.0801,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;3.25,-5.6292,0;
Duplicates	ChEBI180230
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180230.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180230.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180230.sdf