CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179792_s0 (95738)

Formula C₁₄H₂₈O₂

MW 228.37

InChIKey ABQDDNHUZOOWMZ-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 2

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 4.88

logP 4.4839

PSA 37.3

MR 71.1838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.42841

PM7_Total_Energy_ev -2690.27595

PM7_Electronic_Energy_ev -18636.70624

PM7_Dipole_Debye 1.81966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.86

PM7_LUMO_Energy_ev 0.877

PM7_COSMO_Area_square_ang 310.98

PM7_COSMO_Volue_cubic_ang 336.68

PM7_Electron_Affinity_ev -0.877

PM7_Ionization_Energy_ev 10.86

PM7_Energy_Gap_ev 11.737

PM7_Global_Hardness_ev 5.8685

PM7_Global_Softness_ev 0.1704012950498424

PM7_Chemical_Potential_ev -4.9915

PM7_Electronigativity_ev 4.9915

PM7_Back_Donation_Energy_ev -1.467125

PM7_Electrophilicity_ev 2.122780288830195

OPENEYE_Name (2~{R},5~{R})-2,5-dimethyldodecanoic acid

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

Canonical_SMILES CCCCCCC[C@H](CC[C@H](C(=O)O)C)C

InChI 1/C14H28O2/c1-4-5-6-7-8-9-12(2)10-11-13(3)14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H28O2/c1-4-5-6-7-8-9-12(2)10-11-13(3)14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)/t12-,13-/m1/s1

AuxInfo 1/1/N:2,4,3,5,6,7,8,9,11,12,10,14,13,1,15,16/E:(15,16)/F:2,4,3,5,6,7,8,9,11,12,10,14,13,1,16,15/rA:44cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;s8;;s9;s10;s1s3s10;s4s11s12;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:;8.1603,-5.866,0;-1.366,-.366,0;1.5981,-3.2321,0;7.2942,-5.366,0;6.4282,-4.866,0;5.5622,-4.366,0;4.6962,-3.866,0;3.8301,-3.366,0;.366,-1.366,0;2.9641,-2.866,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;1,0,0;-.5,.866,0;8.4103,-5.433,0;7.9103,-6.299,0;8.5933,-6.116,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;7.0442,-5.799,0;7.5442,-4.933,0;6.1782,-5.299,0;6.6782,-4.433,0;5.3122,-4.799,0;5.8122,-3.933,0;4.4462,-4.299,0;4.9462,-3.433,0;4.0801,-2.933,0;3.5801,-3.799,0;.616,-.933,0;.116,-1.799,0;3.2141,-2.433,0;2.7141,-3.299,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;2.3481,-1.933,0;-.25,1.299,0;

Duplicates ChEBI179792_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179792_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179792_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179792_s0.sdf

Formula	C₁₄H₂₈O₂
MW	228.37
InChIKey	ABQDDNHUZOOWMZ-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	2
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	4.88
logP	4.4839
PSA	37.3
MR	71.1838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.42841
PM7_Total_Energy_ev	-2690.27595
PM7_Electronic_Energy_ev	-18636.70624
PM7_Dipole_Debye	1.81966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.86
PM7_LUMO_Energy_ev	0.877
PM7_COSMO_Area_square_ang	310.98
PM7_COSMO_Volue_cubic_ang	336.68
PM7_Electron_Affinity_ev	-0.877
PM7_Ionization_Energy_ev	10.86
PM7_Energy_Gap_ev	11.737
PM7_Global_Hardness_ev	5.8685
PM7_Global_Softness_ev	0.1704012950498424
PM7_Chemical_Potential_ev	-4.9915
PM7_Electronigativity_ev	4.9915
PM7_Back_Donation_Energy_ev	-1.467125
PM7_Electrophilicity_ev	2.122780288830195
OPENEYE_Name	(2~{R},5~{R})-2,5-dimethyldodecanoic acid
SMILES	C(=O)(C(C)CCC(C)CCCCCCC)O
Canonical_SMILES	CCCCCCC[C@H](CC[C@H](C(=O)O)C)C
InChI	1/C14H28O2/c1-4-5-6-7-8-9-12(2)10-11-13(3)14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H28O2/c1-4-5-6-7-8-9-12(2)10-11-13(3)14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)/t12-,13-/m1/s1
AuxInfo	1/1/N:2,4,3,5,6,7,8,9,11,12,10,14,13,1,15,16/E:(15,16)/F:2,4,3,5,6,7,8,9,11,12,10,14,13,1,16,15/rA:44cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;s8;;s9;s10;s1s3s10;s4s11s12;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:;8.1603,-5.866,0;-1.366,-.366,0;1.5981,-3.2321,0;7.2942,-5.366,0;6.4282,-4.866,0;5.5622,-4.366,0;4.6962,-3.866,0;3.8301,-3.366,0;.366,-1.366,0;2.9641,-2.866,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;1,0,0;-.5,.866,0;8.4103,-5.433,0;7.9103,-6.299,0;8.5933,-6.116,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;7.0442,-5.799,0;7.5442,-4.933,0;6.1782,-5.299,0;6.6782,-4.433,0;5.3122,-4.799,0;5.8122,-3.933,0;4.4462,-4.299,0;4.9462,-3.433,0;4.0801,-2.933,0;3.5801,-3.799,0;.616,-.933,0;.116,-1.799,0;3.2141,-2.433,0;2.7141,-3.299,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;2.3481,-1.933,0;-.25,1.299,0;
Duplicates	ChEBI179792_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179792_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179792_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179792_s0.sdf