CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37809 (12163)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey CPVUNKGURQKKKX-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 2.56

logP 2.9877

PSA 37.3

MR 51.4818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.50797

PM7_Total_Energy_ev -2062.7679

PM7_Electronic_Energy_ev -10917.8433

PM7_Dipole_Debye 1.97182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.047

PM7_LUMO_Energy_ev 0.715

PM7_COSMO_Area_square_ang 245.8

PM7_COSMO_Volue_cubic_ang 241.51

PM7_Electron_Affinity_ev -0.715

PM7_Ionization_Energy_ev 10.047

PM7_Energy_Gap_ev 10.762

PM7_Global_Hardness_ev 5.381

PM7_Global_Softness_ev 0.1858390633711206

PM7_Chemical_Potential_ev -4.666

PM7_Electronigativity_ev 4.666

PM7_Back_Donation_Energy_ev -1.34525

PM7_Electrophilicity_ev 2.0230027875859506

OPENEYE_Name (~{E})-dec-3-enoic acid

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

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

InChI 1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h7-8H,2-6,9H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h7-8H,2-6,9H2,1H3,(H,11,12)/b8-7+

AuxInfo 1/1/N:4,7,9,10,8,6,2,1,5,3,11,12/E:(11,12)/F:4,7,9,10,8,6,2,1,5,3,12,11/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s4;s6;s7;s8s9;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;-.5,-.866,0;-1,1.7321,0;-6.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-5.5,-.866,0;-2.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-.5,2.5981,0;-2,1.7321,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-2.25,2.1651,0;

Duplicates ChEBI37809;ChEBI61200;ChEBI180206

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37809.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37809.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37809.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	CPVUNKGURQKKKX-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	2.56
logP	2.9877
PSA	37.3
MR	51.4818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.50797
PM7_Total_Energy_ev	-2062.7679
PM7_Electronic_Energy_ev	-10917.8433
PM7_Dipole_Debye	1.97182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.047
PM7_LUMO_Energy_ev	0.715
PM7_COSMO_Area_square_ang	245.8
PM7_COSMO_Volue_cubic_ang	241.51
PM7_Electron_Affinity_ev	-0.715
PM7_Ionization_Energy_ev	10.047
PM7_Energy_Gap_ev	10.762
PM7_Global_Hardness_ev	5.381
PM7_Global_Softness_ev	0.1858390633711206
PM7_Chemical_Potential_ev	-4.666
PM7_Electronigativity_ev	4.666
PM7_Back_Donation_Energy_ev	-1.34525
PM7_Electrophilicity_ev	2.0230027875859506
OPENEYE_Name	(~{E})-dec-3-enoic acid
SMILES	C(=CCCCCCC)CC(=O)O
Canonical_SMILES	CCCCCC/C=C/CC(=O)O
InChI	1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h7-8H,2-6,9H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h7-8H,2-6,9H2,1H3,(H,11,12)/b8-7+
AuxInfo	1/1/N:4,7,9,10,8,6,2,1,5,3,11,12/E:(11,12)/F:4,7,9,10,8,6,2,1,5,3,12,11/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s4;s6;s7;s8s9;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;-.5,-.866,0;-1,1.7321,0;-6.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-5.5,-.866,0;-2.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-.5,2.5981,0;-2,1.7321,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-2.25,2.1651,0;
Duplicates	ChEBI37809;ChEBI61200;ChEBI180206
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37809.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37809.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37809.sdf