CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179743 (95686)

Formula C₁₆H₃₂O₂

MW 256.43

InChIKey AZHXWUMGGSQNGZ-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 14

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 5.94

logP 5.4082

PSA 37.3

MR 80.7978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.45424

PM7_Total_Energy_ev -2990.16025

PM7_Electronic_Energy_ev -21600.59262

PM7_Dipole_Debye 1.88491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.99

PM7_LUMO_Energy_ev 0.833

PM7_COSMO_Area_square_ang 356.73

PM7_COSMO_Volue_cubic_ang 380.68

PM7_Electron_Affinity_ev -0.833

PM7_Ionization_Energy_ev 10.99

PM7_Energy_Gap_ev 11.823

PM7_Global_Hardness_ev 5.9115

PM7_Global_Softness_ev 0.1691618032648228

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -1.477875

PM7_Electrophilicity_ev 2.181439757252812

OPENEYE_Name 4-hexyldecanoic acid

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

Canonical_SMILES CCCCCCC(CCC(=O)O)CCCCCC

InChI 1/C16H32O2/c1-3-5-7-9-11-15(13-14-16(17)18)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H32O2/c1-3-5-7-9-11-15(13-14-16(17)18)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18)

AuxInfo 1/1/N:2,3,5,6,8,9,10,11,12,13,14,15,7,4,16,1,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/F:2,3,5,6,8,9,10,11,12,13,14,15,7,4,16,1,18,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:50nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s7s14s15;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;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:;3.6962,-5.5981,0;-6.6962,.4019,0;-.5,-.866,0;2.8301,-5.0981,0;-5.8301,-.0981,0;-1,-1.7321,0;1.9641,-4.5981,0;-4.9641,-.5981,0;1.0981,-4.0981,0;-4.0981,-1.0981,0;.2321,-3.5981,0;-3.2321,-1.5981,0;-.634,-3.0981,0;-2.366,-2.0981,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;3.9462,-5.1651,0;3.4462,-6.0311,0;4.1292,-5.8481,0;-6.9462,-.0311,0;-6.4462,.8349,0;-7.1292,.6519,0;-.933,-.616,0;-.067,-1.116,0;2.5801,-5.5311,0;3.0801,-4.6651,0;-5.5801,.3349,0;-6.0801,-.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.7141,-5.0311,0;2.2141,-4.1651,0;-4.7141,-.1651,0;-5.2141,-1.0311,0;.8481,-4.5311,0;1.3481,-3.6651,0;-3.8481,-.6651,0;-4.3481,-1.5311,0;-.0179,-4.0311,0;.4821,-3.1651,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;-.884,-3.5311,0;-.384,-2.6651,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-1.75,-3.0311,0;-.25,1.299,0;

Duplicates ChEBI179743

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179743.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179743.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179743.sdf

Formula	C₁₆H₃₂O₂
MW	256.43
InChIKey	AZHXWUMGGSQNGZ-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	14
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	5.94
logP	5.4082
PSA	37.3
MR	80.7978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.45424
PM7_Total_Energy_ev	-2990.16025
PM7_Electronic_Energy_ev	-21600.59262
PM7_Dipole_Debye	1.88491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.99
PM7_LUMO_Energy_ev	0.833
PM7_COSMO_Area_square_ang	356.73
PM7_COSMO_Volue_cubic_ang	380.68
PM7_Electron_Affinity_ev	-0.833
PM7_Ionization_Energy_ev	10.99
PM7_Energy_Gap_ev	11.823
PM7_Global_Hardness_ev	5.9115
PM7_Global_Softness_ev	0.1691618032648228
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-1.477875
PM7_Electrophilicity_ev	2.181439757252812
OPENEYE_Name	4-hexyldecanoic acid
SMILES	C(=O)(CCC(CCCCCC)CCCCCC)O
Canonical_SMILES	CCCCCCC(CCC(=O)O)CCCCCC
InChI	1/C16H32O2/c1-3-5-7-9-11-15(13-14-16(17)18)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H32O2/c1-3-5-7-9-11-15(13-14-16(17)18)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18)
AuxInfo	1/1/N:2,3,5,6,8,9,10,11,12,13,14,15,7,4,16,1,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/F:2,3,5,6,8,9,10,11,12,13,14,15,7,4,16,1,18,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:50nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s7s14s15;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;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:;3.6962,-5.5981,0;-6.6962,.4019,0;-.5,-.866,0;2.8301,-5.0981,0;-5.8301,-.0981,0;-1,-1.7321,0;1.9641,-4.5981,0;-4.9641,-.5981,0;1.0981,-4.0981,0;-4.0981,-1.0981,0;.2321,-3.5981,0;-3.2321,-1.5981,0;-.634,-3.0981,0;-2.366,-2.0981,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;3.9462,-5.1651,0;3.4462,-6.0311,0;4.1292,-5.8481,0;-6.9462,-.0311,0;-6.4462,.8349,0;-7.1292,.6519,0;-.933,-.616,0;-.067,-1.116,0;2.5801,-5.5311,0;3.0801,-4.6651,0;-5.5801,.3349,0;-6.0801,-.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.7141,-5.0311,0;2.2141,-4.1651,0;-4.7141,-.1651,0;-5.2141,-1.0311,0;.8481,-4.5311,0;1.3481,-3.6651,0;-3.8481,-.6651,0;-4.3481,-1.5311,0;-.0179,-4.0311,0;.4821,-3.1651,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;-.884,-3.5311,0;-.384,-2.6651,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-1.75,-3.0311,0;-.25,1.299,0;
Duplicates	ChEBI179743
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179743.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179743.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179743.sdf