CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180328 (96197)

Formula C₁₁H₂₀O₃

MW 200.28

InChIKey KBWRWCSRYCKEOR-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 7

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 1.97

logP 2.7808

PSA 54.37

MR 56.9628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.2002

PM7_Total_Energy_ev -2508.60704

PM7_Electronic_Energy_ev -14069.82063

PM7_Dipole_Debye 1.63428

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.33

PM7_LUMO_Energy_ev 0.53

PM7_COSMO_Area_square_ang 271.98

PM7_COSMO_Volue_cubic_ang 273.53

PM7_Electron_Affinity_ev -0.53

PM7_Ionization_Energy_ev 10.33

PM7_Energy_Gap_ev 10.86

PM7_Global_Hardness_ev 5.43

PM7_Global_Softness_ev 0.1841620626151013

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -1.3575

PM7_Electrophilicity_ev 2.210865561694291

OPENEYE_Name 4-oxoundecanoic acid

SMILES C(=O)(CCC(=O)O)CCCCCCC

Canonical_SMILES CCCCCCCC(=O)CCC(=O)O

InChI 1/C11H20O3/c1-2-3-4-5-6-7-10(12)8-9-11(13)14/h2-9H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H20O3/c1-2-3-4-5-6-7-10(12)8-9-11(13)14/h2-9H2,1H3,(H,13,14)

AuxInfo 1/1/N:3,7,9,11,10,8,5,4,6,1,2,12,13,14/E:(13,14)/F:3,7,9,11,10,8,5,4,6,1,2,12,14,13/rA:34nCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s5;s7;s8;s9s10;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;-1.5,-2.5981,0;-3.5,6.0622,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.25,-3.8971,0;

Duplicates ChEBI180328

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180328.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180328.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180328.sdf

Formula	C₁₁H₂₀O₃
MW	200.28
InChIKey	KBWRWCSRYCKEOR-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	7
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	1.97
logP	2.7808
PSA	54.37
MR	56.9628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.2002
PM7_Total_Energy_ev	-2508.60704
PM7_Electronic_Energy_ev	-14069.82063
PM7_Dipole_Debye	1.63428
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.33
PM7_LUMO_Energy_ev	0.53
PM7_COSMO_Area_square_ang	271.98
PM7_COSMO_Volue_cubic_ang	273.53
PM7_Electron_Affinity_ev	-0.53
PM7_Ionization_Energy_ev	10.33
PM7_Energy_Gap_ev	10.86
PM7_Global_Hardness_ev	5.43
PM7_Global_Softness_ev	0.1841620626151013
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-1.3575
PM7_Electrophilicity_ev	2.210865561694291
OPENEYE_Name	4-oxoundecanoic acid
SMILES	C(=O)(CCC(=O)O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)CCC(=O)O
InChI	1/C11H20O3/c1-2-3-4-5-6-7-10(12)8-9-11(13)14/h2-9H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H20O3/c1-2-3-4-5-6-7-10(12)8-9-11(13)14/h2-9H2,1H3,(H,13,14)
AuxInfo	1/1/N:3,7,9,11,10,8,5,4,6,1,2,12,13,14/E:(13,14)/F:3,7,9,11,10,8,5,4,6,1,2,12,14,13/rA:34nCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s5;s7;s8;s9s10;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;-1.5,-2.5981,0;-3.5,6.0622,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.25,-3.8971,0;
Duplicates	ChEBI180328
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180328.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180328.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180328.sdf