CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179831 (95760)

Formula C₁₆H₃₀O₂

MW 254.41

InChIKey KELKYPRDCHFVOX-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 4

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 4.07

logP 5.0401

PSA 37.3

MR 80.3238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.91286

PM7_Total_Energy_ev -2962.64513

PM7_Electronic_Energy_ev -21841.23764

PM7_Dipole_Debye 2.01845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.404

PM7_LUMO_Energy_ev 0.846

PM7_COSMO_Area_square_ang 335.35

PM7_COSMO_Volue_cubic_ang 380.49

PM7_Electron_Affinity_ev -0.846

PM7_Ionization_Energy_ev 9.404

PM7_Energy_Gap_ev 10.25

PM7_Global_Hardness_ev 5.125

PM7_Global_Softness_ev 0.1951219512195122

PM7_Chemical_Potential_ev -4.279

PM7_Electronigativity_ev 4.279

PM7_Back_Donation_Energy_ev -1.28125

PM7_Electrophilicity_ev 1.7863259512195122

OPENEYE_Name 6-isopentyl-9-methyl-dec-5-enoic acid

SMILES C(=C(CCC(C)C)CCC(C)C)CCCC(=O)O

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

InChI 1/C16H30O2/c1-13(2)9-11-15(12-10-14(3)4)7-5-6-8-16(17)18/h7,13-14H,5-6,8-12H2,1-4H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H30O2/c1-13(2)9-11-15(12-10-14(3)4)7-5-6-8-16(17)18/h7,13-14H,5-6,8-12H2,1-4H3,(H,17,18)

AuxInfo 1/1/N:4,5,6,7,8,12,1,11,13,14,9,10,15,16,2,3,17,18/E:(1,2,3,4)(9,10)(11,12)(13,14)(17,18)/F:4,5,6,7,8,12,1,11,13,14,9,10,15,16,2,3,18,17/E:(1,2,3,4)(9,10)(11,12)(13,14)/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1;s2;s2;s3;s8s11;s9;s10;s4s5s13;s6s7s14;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;/rC:;-.5,-.866,0;-2,3.4641,0;-3.5,-1.866,0;-4.5,-.866,0;1.866,-2.9641,0;1.5,-4.3301,0;-.5,.866,0;-1.5,-.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;-2.5,-.866,0;.5,-2.5981,0;-3.5,-.866,0;1,-3.4641,0;-1.5,4.3301,0;-3,3.4641,0;.5,0,0;-3,-1.866,0;-4,-1.866,0;-3.5,-2.366,0;-4.5,-.366,0;-4.5,-1.366,0;-5,-.866,0;2.116,-3.3971,0;1.616,-2.5311,0;2.299,-2.7141,0;1.067,-4.5801,0;1.75,-4.7631,0;1.933,-4.0801,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.433,-1.4821,0;-.433,-1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;.933,-2.3481,0;.067,-2.8481,0;-3.5,-.366,0;.567,-3.7141,0;-3.25,3.8971,0;

Duplicates ChEBI179831

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179831.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179831.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179831.sdf

Formula	C₁₆H₃₀O₂
MW	254.41
InChIKey	KELKYPRDCHFVOX-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	4
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	4.07
logP	5.0401
PSA	37.3
MR	80.3238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.91286
PM7_Total_Energy_ev	-2962.64513
PM7_Electronic_Energy_ev	-21841.23764
PM7_Dipole_Debye	2.01845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.404
PM7_LUMO_Energy_ev	0.846
PM7_COSMO_Area_square_ang	335.35
PM7_COSMO_Volue_cubic_ang	380.49
PM7_Electron_Affinity_ev	-0.846
PM7_Ionization_Energy_ev	9.404
PM7_Energy_Gap_ev	10.25
PM7_Global_Hardness_ev	5.125
PM7_Global_Softness_ev	0.1951219512195122
PM7_Chemical_Potential_ev	-4.279
PM7_Electronigativity_ev	4.279
PM7_Back_Donation_Energy_ev	-1.28125
PM7_Electrophilicity_ev	1.7863259512195122
OPENEYE_Name	6-isopentyl-9-methyl-dec-5-enoic acid
SMILES	C(=C(CCC(C)C)CCC(C)C)CCCC(=O)O
Canonical_SMILES	CC(CCC(=CCCCC(=O)O)CCC(C)C)C
InChI	1/C16H30O2/c1-13(2)9-11-15(12-10-14(3)4)7-5-6-8-16(17)18/h7,13-14H,5-6,8-12H2,1-4H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H30O2/c1-13(2)9-11-15(12-10-14(3)4)7-5-6-8-16(17)18/h7,13-14H,5-6,8-12H2,1-4H3,(H,17,18)
AuxInfo	1/1/N:4,5,6,7,8,12,1,11,13,14,9,10,15,16,2,3,17,18/E:(1,2,3,4)(9,10)(11,12)(13,14)(17,18)/F:4,5,6,7,8,12,1,11,13,14,9,10,15,16,2,3,18,17/E:(1,2,3,4)(9,10)(11,12)(13,14)/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1;s2;s2;s3;s8s11;s9;s10;s4s5s13;s6s7s14;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;/rC:;-.5,-.866,0;-2,3.4641,0;-3.5,-1.866,0;-4.5,-.866,0;1.866,-2.9641,0;1.5,-4.3301,0;-.5,.866,0;-1.5,-.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;-2.5,-.866,0;.5,-2.5981,0;-3.5,-.866,0;1,-3.4641,0;-1.5,4.3301,0;-3,3.4641,0;.5,0,0;-3,-1.866,0;-4,-1.866,0;-3.5,-2.366,0;-4.5,-.366,0;-4.5,-1.366,0;-5,-.866,0;2.116,-3.3971,0;1.616,-2.5311,0;2.299,-2.7141,0;1.067,-4.5801,0;1.75,-4.7631,0;1.933,-4.0801,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.433,-1.4821,0;-.433,-1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;.933,-2.3481,0;.067,-2.8481,0;-3.5,-.366,0;.567,-3.7141,0;-3.25,3.8971,0;
Duplicates	ChEBI179831
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179831.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179831.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179831.sdf