CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180138 (96063)

Formula C₁₀H₁₈O₃

MW 186.25

InChIKey SPUWOYCLMKSXKU-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.3907

PSA 54.37

MR 52.1558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.18646

PM7_Total_Energy_ev -2358.6455

PM7_Electronic_Energy_ev -12729.24972

PM7_Dipole_Debye 1.59925

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.329

PM7_LUMO_Energy_ev 0.532

PM7_COSMO_Area_square_ang 251.78

PM7_COSMO_Volue_cubic_ang 251.77

PM7_Electron_Affinity_ev -0.532

PM7_Ionization_Energy_ev 10.329

PM7_Energy_Gap_ev 10.861

PM7_Global_Hardness_ev 5.4305

PM7_Global_Softness_ev 0.1841451063437989

PM7_Chemical_Potential_ev -4.8985

PM7_Electronigativity_ev 4.8985

PM7_Back_Donation_Energy_ev -1.357625

PM7_Electrophilicity_ev 2.2093087422889237

OPENEYE_Name 4-oxodecanoic acid

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

Canonical_SMILES CCCCCCC(=O)CCC(=O)O

InChI 1/C10H18O3/c1-2-3-4-5-6-9(11)7-8-10(12)13/h2-8H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H18O3/c1-2-3-4-5-6-9(11)7-8-10(12)13/h2-8H2,1H3,(H,12,13)

AuxInfo 1/1/N:3,7,9,10,8,5,4,6,1,2,11,12,13/E:(12,13)/F:3,7,9,10,8,5,4,6,1,2,11,13,12/rA:31nCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s5;s7;s8s9;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;-1.5,-2.5981,0;-3,5.1962,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.25,-3.8971,0;

Duplicates ChEBI180138

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180138.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180138.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180138.sdf

Formula	C₁₀H₁₈O₃
MW	186.25
InChIKey	SPUWOYCLMKSXKU-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.3907
PSA	54.37
MR	52.1558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.18646
PM7_Total_Energy_ev	-2358.6455
PM7_Electronic_Energy_ev	-12729.24972
PM7_Dipole_Debye	1.59925
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.329
PM7_LUMO_Energy_ev	0.532
PM7_COSMO_Area_square_ang	251.78
PM7_COSMO_Volue_cubic_ang	251.77
PM7_Electron_Affinity_ev	-0.532
PM7_Ionization_Energy_ev	10.329
PM7_Energy_Gap_ev	10.861
PM7_Global_Hardness_ev	5.4305
PM7_Global_Softness_ev	0.1841451063437989
PM7_Chemical_Potential_ev	-4.8985
PM7_Electronigativity_ev	4.8985
PM7_Back_Donation_Energy_ev	-1.357625
PM7_Electrophilicity_ev	2.2093087422889237
OPENEYE_Name	4-oxodecanoic acid
SMILES	C(=O)(CCC(=O)O)CCCCCC
Canonical_SMILES	CCCCCCC(=O)CCC(=O)O
InChI	1/C10H18O3/c1-2-3-4-5-6-9(11)7-8-10(12)13/h2-8H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H18O3/c1-2-3-4-5-6-9(11)7-8-10(12)13/h2-8H2,1H3,(H,12,13)
AuxInfo	1/1/N:3,7,9,10,8,5,4,6,1,2,11,12,13/E:(12,13)/F:3,7,9,10,8,5,4,6,1,2,11,13,12/rA:31nCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s5;s7;s8s9;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;-1.5,-2.5981,0;-3,5.1962,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.25,-3.8971,0;
Duplicates	ChEBI180138
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180138.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180138.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180138.sdf