CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16423_p0 (5631)

Formula C₁₈H₃₀O₂

MW 278.43

InChIKey SAOSKFBYQJLQOS-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 14

Unbranched_Chain 17

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 5.57

logP 5.3317

PSA 37.3

MR 88.0998

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.44601

PM7_Total_Energy_ev -3206.67766

PM7_Electronic_Energy_ev -24828.85875

PM7_Dipole_Debye 1.64129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.742

PM7_LUMO_Energy_ev 0.856

PM7_COSMO_Area_square_ang 339.35

PM7_COSMO_Volue_cubic_ang 414.65

PM7_Electron_Affinity_ev -0.856

PM7_Ionization_Energy_ev 9.742

PM7_Energy_Gap_ev 10.598

PM7_Global_Hardness_ev 5.299

PM7_Global_Softness_ev 0.1887148518588413

PM7_Chemical_Potential_ev -4.443

PM7_Electronigativity_ev 4.443

PM7_Back_Donation_Energy_ev -1.32475

PM7_Electrophilicity_ev 1.86263908284582

OPENEYE_Name (~{Z})-octadec-9-en-12-ynoic acid

SMILES C(#CCCCCC)CC=CCCCCCCCC(=O)O

Canonical_SMILES CCCCCC#CC/C=CCCCCCCCC(=O)O

InChI 1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9-

AuxInfo 1/1/N:6,11,15,12,8,2,1,7,3,4,9,13,16,18,17,14,10,5,19,20/E:(19,20)/F:6,11,15,12,8,2,1,7,3,4,9,13,16,18,17,14,10,5,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;;;s1s3;s2;s4;s5;s6;s8;s9;s10;s11s12;s13;s14;s16s17;d5;s5;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;1,0,0;-2,0,0;-2.5,.866,0;-10.5,.866,0;2,-4,0;-1,0,0;2,0,0;-3.5,.866,0;-9.5,.866,0;2,-3,0;2,-1,0;-4.5,.866,0;-8.5,.866,0;2,-2,0;-5.5,.866,0;-7.5,.866,0;-6.5,.866,0;-11,1.7321,0;-11,0,0;-2.25,-.433,0;-2.25,1.299,0;2.5,-4,0;1.5,-4,0;2,-4.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2.5,0,0;-3.5,.366,0;-3.5,1.366,0;-9.5,1.366,0;-9.5,.366,0;1.5,-3,0;2.5,-3,0;2.5,-1,0;1.5,-1,0;-4.5,.366,0;-4.5,1.366,0;-8.5,1.366,0;-8.5,.366,0;1.5,-2,0;2.5,-2,0;-5.5,.366,0;-5.5,1.366,0;-7.5,1.366,0;-7.5,.366,0;-6.5,.366,0;-6.5,1.366,0;-11.5,0,0;

Duplicates ChEBI16423_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16423_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16423_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16423_p0.sdf

Formula	C₁₈H₃₀O₂
MW	278.43
InChIKey	SAOSKFBYQJLQOS-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	14
Unbranched_Chain	17
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	5.57
logP	5.3317
PSA	37.3
MR	88.0998
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.44601
PM7_Total_Energy_ev	-3206.67766
PM7_Electronic_Energy_ev	-24828.85875
PM7_Dipole_Debye	1.64129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.742
PM7_LUMO_Energy_ev	0.856
PM7_COSMO_Area_square_ang	339.35
PM7_COSMO_Volue_cubic_ang	414.65
PM7_Electron_Affinity_ev	-0.856
PM7_Ionization_Energy_ev	9.742
PM7_Energy_Gap_ev	10.598
PM7_Global_Hardness_ev	5.299
PM7_Global_Softness_ev	0.1887148518588413
PM7_Chemical_Potential_ev	-4.443
PM7_Electronigativity_ev	4.443
PM7_Back_Donation_Energy_ev	-1.32475
PM7_Electrophilicity_ev	1.86263908284582
OPENEYE_Name	(~{Z})-octadec-9-en-12-ynoic acid
SMILES	C(#CCCCCC)CC=CCCCCCCCC(=O)O
Canonical_SMILES	CCCCCC#CC/C=CCCCCCCCC(=O)O
InChI	1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9-
AuxInfo	1/1/N:6,11,15,12,8,2,1,7,3,4,9,13,16,18,17,14,10,5,19,20/E:(19,20)/F:6,11,15,12,8,2,1,7,3,4,9,13,16,18,17,14,10,5,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;;;s1s3;s2;s4;s5;s6;s8;s9;s10;s11s12;s13;s14;s16s17;d5;s5;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;1,0,0;-2,0,0;-2.5,.866,0;-10.5,.866,0;2,-4,0;-1,0,0;2,0,0;-3.5,.866,0;-9.5,.866,0;2,-3,0;2,-1,0;-4.5,.866,0;-8.5,.866,0;2,-2,0;-5.5,.866,0;-7.5,.866,0;-6.5,.866,0;-11,1.7321,0;-11,0,0;-2.25,-.433,0;-2.25,1.299,0;2.5,-4,0;1.5,-4,0;2,-4.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2.5,0,0;-3.5,.366,0;-3.5,1.366,0;-9.5,1.366,0;-9.5,.366,0;1.5,-3,0;2.5,-3,0;2.5,-1,0;1.5,-1,0;-4.5,.366,0;-4.5,1.366,0;-8.5,1.366,0;-8.5,.366,0;1.5,-2,0;2.5,-2,0;-5.5,.366,0;-5.5,1.366,0;-7.5,1.366,0;-7.5,.366,0;-6.5,.366,0;-6.5,1.366,0;-11.5,0,0;
Duplicates	ChEBI16423_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16423_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16423_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16423_p0.sdf