CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179830 (95759)

Formula C₁₆H₃₀O₂

MW 254.41

InChIKey CJTYPEFCSFAJMF-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 13

Unbranched_Chain 12

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 4.88

logP 5.1842

PSA 37.3

MR 80.3238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.83894

PM7_Total_Energy_ev -2962.5256

PM7_Electronic_Energy_ev -19790.75123

PM7_Dipole_Debye 1.70516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.966

PM7_LUMO_Energy_ev 0.792

PM7_COSMO_Area_square_ang 358.21

PM7_COSMO_Volue_cubic_ang 374.65

PM7_Electron_Affinity_ev -0.792

PM7_Ionization_Energy_ev 9.966

PM7_Energy_Gap_ev 10.758

PM7_Global_Hardness_ev 5.379

PM7_Global_Softness_ev 0.18590816136828406

PM7_Chemical_Potential_ev -4.587

PM7_Electronigativity_ev 4.587

PM7_Back_Donation_Energy_ev -1.34475

PM7_Electrophilicity_ev 1.9558067484662576

OPENEYE_Name (~{Z})-14-methylpentadec-4-enoic acid

SMILES C(=CCCCCCCCCC(C)C)CCC(=O)O

Canonical_SMILES CC(CCCCCCCC/C=CCCC(=O)O)C

InChI 1/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h8,10,15H,3-7,9,11-14H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h8,10,15H,3-7,9,11-14H2,1-2H3,(H,17,18)/b10-8-

AuxInfo 1/1/N:4,5,10,9,11,7,12,2,13,1,14,6,15,8,16,3,17,18/E:(1,2)(17,18)/F:4,5,10,9,11,7,12,2,13,1,14,6,15,8,16,3,18,17/E:(1,2)/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3s6;s7;s9;s10;s11;s12;s13;s14;s4s5s15;d3;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.5,-.866,0;-1.5,2.5981,0;-2.5,-8.866,0;-1.5,-9.866,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-1.5,-1.866,0;-1.5,-2.866,0;-1.5,-3.866,0;-1.5,-4.866,0;-1.5,-5.866,0;-1.5,-6.866,0;-1.5,-7.866,0;-1.5,-8.866,0;-1,3.4641,0;-2.5,2.5981,0;.5,0,0;-.25,-1.299,0;-2.5,-8.366,0;-2.5,-9.366,0;-3,-8.866,0;-2,-9.866,0;-1,-9.866,0;-1.5,-10.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-2,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-2,-1.866,0;-1,-1.866,0;-2,-2.866,0;-1,-2.866,0;-1,-3.866,0;-2,-3.866,0;-1,-4.866,0;-2,-4.866,0;-1,-5.866,0;-2,-5.866,0;-1,-6.866,0;-2,-6.866,0;-2,-7.866,0;-1,-7.866,0;-1,-8.866,0;-2.75,3.0311,0;

Duplicates ChEBI179830

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179830.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179830.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179830.sdf

Formula	C₁₆H₃₀O₂
MW	254.41
InChIKey	CJTYPEFCSFAJMF-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	13
Unbranched_Chain	12
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	4.88
logP	5.1842
PSA	37.3
MR	80.3238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.83894
PM7_Total_Energy_ev	-2962.5256
PM7_Electronic_Energy_ev	-19790.75123
PM7_Dipole_Debye	1.70516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.966
PM7_LUMO_Energy_ev	0.792
PM7_COSMO_Area_square_ang	358.21
PM7_COSMO_Volue_cubic_ang	374.65
PM7_Electron_Affinity_ev	-0.792
PM7_Ionization_Energy_ev	9.966
PM7_Energy_Gap_ev	10.758
PM7_Global_Hardness_ev	5.379
PM7_Global_Softness_ev	0.18590816136828406
PM7_Chemical_Potential_ev	-4.587
PM7_Electronigativity_ev	4.587
PM7_Back_Donation_Energy_ev	-1.34475
PM7_Electrophilicity_ev	1.9558067484662576
OPENEYE_Name	(~{Z})-14-methylpentadec-4-enoic acid
SMILES	C(=CCCCCCCCCC(C)C)CCC(=O)O
Canonical_SMILES	CC(CCCCCCCC/C=CCCC(=O)O)C
InChI	1/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h8,10,15H,3-7,9,11-14H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h8,10,15H,3-7,9,11-14H2,1-2H3,(H,17,18)/b10-8-
AuxInfo	1/1/N:4,5,10,9,11,7,12,2,13,1,14,6,15,8,16,3,17,18/E:(1,2)(17,18)/F:4,5,10,9,11,7,12,2,13,1,14,6,15,8,16,3,18,17/E:(1,2)/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3s6;s7;s9;s10;s11;s12;s13;s14;s4s5s15;d3;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.5,-.866,0;-1.5,2.5981,0;-2.5,-8.866,0;-1.5,-9.866,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-1.5,-1.866,0;-1.5,-2.866,0;-1.5,-3.866,0;-1.5,-4.866,0;-1.5,-5.866,0;-1.5,-6.866,0;-1.5,-7.866,0;-1.5,-8.866,0;-1,3.4641,0;-2.5,2.5981,0;.5,0,0;-.25,-1.299,0;-2.5,-8.366,0;-2.5,-9.366,0;-3,-8.866,0;-2,-9.866,0;-1,-9.866,0;-1.5,-10.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-2,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-2,-1.866,0;-1,-1.866,0;-2,-2.866,0;-1,-2.866,0;-1,-3.866,0;-2,-3.866,0;-1,-4.866,0;-2,-4.866,0;-1,-5.866,0;-2,-5.866,0;-1,-6.866,0;-2,-6.866,0;-2,-7.866,0;-1,-7.866,0;-1,-8.866,0;-2.75,3.0311,0;
Duplicates	ChEBI179830
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179830.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179830.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179830.sdf