CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9261 (4197)

Formula C₁₉H₃₄O₂

MW 294.48

InChIKey PQRKPYLNZGDCFH-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 16

Unbranched_Chain 8

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 5.49

logP 6.2526

PSA 37.3

MR 92.6308

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.52781

PM7_Total_Energy_ev -3381.75441

PM7_Electronic_Energy_ev -24113.60084

PM7_Dipole_Debye 3.10254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.157

PM7_LUMO_Energy_ev -0.097

PM7_COSMO_Area_square_ang 412.72

PM7_COSMO_Volue_cubic_ang 431.04

PM7_Electron_Affinity_ev 0.097

PM7_Ionization_Energy_ev 9.157

PM7_Energy_Gap_ev 9.06

PM7_Global_Hardness_ev 4.53

PM7_Global_Softness_ev 0.22075055187637968

PM7_Chemical_Potential_ev -4.627

PM7_Electronigativity_ev 4.627

PM7_Back_Donation_Energy_ev -1.1325

PM7_Electrophilicity_ev 2.3630385209713025

OPENEYE_Name 8-(2-octylcyclopropen-1-yl)octanoic acid

SMILES C1(=C(C1)CCCCCCCC)CCCCCCCC(=O)O

Canonical_SMILES CCCCCCCCC1=C(C1)CCCCCCCC(=O)O

InChI 1/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)

AuxInfo 1/1/N:5,9,13,17,19,18,15,14,16,11,10,12,7,6,8,4,2,1,3,20,21/E:(20,21)/F:5,9,13,17,19,18,15,14,16,11,10,12,7,6,8,4,2,1,3,21,20/rA:55nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1s2;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15s17;d3;s3;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;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;1,0,0;-6.926,-4.0038,0;.5,.8682,0;7.926,-4.0038,0;-.8658,-.5005,0;1.8658,-.5005,0;-6.0603,-3.5033,0;7.0603,-3.5033,0;-1.7315,-1.0009,0;2.7315,-1.0009,0;-5.1945,-3.0028,0;6.1945,-3.0028,0;-2.5973,-1.5014,0;3.5973,-1.5014,0;-4.3288,-2.5023,0;5.3288,-2.5023,0;-3.463,-2.0019,0;4.463,-2.0019,0;-7.7923,-3.5042,0;-6.9255,-5.0038,0;.1169,1.1895,0;.8831,1.1895,0;7.6758,-4.4366,0;8.1763,-3.5709,0;8.3589,-4.254,0;-.6155,-.9333,0;-1.116,-.0676,0;1.6155,-.9333,0;2.116,-.0676,0;-6.3105,-3.0704,0;-5.81,-3.9362,0;7.3105,-3.0704,0;6.81,-3.9362,0;-1.4813,-1.4338,0;-1.9817,-.5681,0;2.4813,-1.4338,0;2.9817,-.5681,0;-5.4448,-2.5699,0;-4.9443,-3.4357,0;6.4448,-2.5699,0;5.9443,-3.4357,0;-2.347,-1.9343,0;-2.8475,-1.0685,0;3.347,-1.9343,0;3.8475,-1.0685,0;-4.579,-2.0695,0;-4.0785,-2.9352,0;5.579,-2.0695,0;5.0785,-2.9352,0;-3.2128,-2.4348,0;-3.7133,-1.569,0;4.2128,-2.4348,0;4.7133,-1.569,0;-7.3584,-5.254,0;

Duplicates ChEBI9261

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9261.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9261.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9261.sdf

Formula	C₁₉H₃₄O₂
MW	294.48
InChIKey	PQRKPYLNZGDCFH-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	16
Unbranched_Chain	8
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	5.49
logP	6.2526
PSA	37.3
MR	92.6308
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.52781
PM7_Total_Energy_ev	-3381.75441
PM7_Electronic_Energy_ev	-24113.60084
PM7_Dipole_Debye	3.10254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.157
PM7_LUMO_Energy_ev	-0.097
PM7_COSMO_Area_square_ang	412.72
PM7_COSMO_Volue_cubic_ang	431.04
PM7_Electron_Affinity_ev	0.097
PM7_Ionization_Energy_ev	9.157
PM7_Energy_Gap_ev	9.06
PM7_Global_Hardness_ev	4.53
PM7_Global_Softness_ev	0.22075055187637968
PM7_Chemical_Potential_ev	-4.627
PM7_Electronigativity_ev	4.627
PM7_Back_Donation_Energy_ev	-1.1325
PM7_Electrophilicity_ev	2.3630385209713025
OPENEYE_Name	8-(2-octylcyclopropen-1-yl)octanoic acid
SMILES	C1(=C(C1)CCCCCCCC)CCCCCCCC(=O)O
Canonical_SMILES	CCCCCCCCC1=C(C1)CCCCCCCC(=O)O
InChI	1/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)
AuxInfo	1/1/N:5,9,13,17,19,18,15,14,16,11,10,12,7,6,8,4,2,1,3,20,21/E:(20,21)/F:5,9,13,17,19,18,15,14,16,11,10,12,7,6,8,4,2,1,3,21,20/rA:55nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1s2;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15s17;d3;s3;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;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;1,0,0;-6.926,-4.0038,0;.5,.8682,0;7.926,-4.0038,0;-.8658,-.5005,0;1.8658,-.5005,0;-6.0603,-3.5033,0;7.0603,-3.5033,0;-1.7315,-1.0009,0;2.7315,-1.0009,0;-5.1945,-3.0028,0;6.1945,-3.0028,0;-2.5973,-1.5014,0;3.5973,-1.5014,0;-4.3288,-2.5023,0;5.3288,-2.5023,0;-3.463,-2.0019,0;4.463,-2.0019,0;-7.7923,-3.5042,0;-6.9255,-5.0038,0;.1169,1.1895,0;.8831,1.1895,0;7.6758,-4.4366,0;8.1763,-3.5709,0;8.3589,-4.254,0;-.6155,-.9333,0;-1.116,-.0676,0;1.6155,-.9333,0;2.116,-.0676,0;-6.3105,-3.0704,0;-5.81,-3.9362,0;7.3105,-3.0704,0;6.81,-3.9362,0;-1.4813,-1.4338,0;-1.9817,-.5681,0;2.4813,-1.4338,0;2.9817,-.5681,0;-5.4448,-2.5699,0;-4.9443,-3.4357,0;6.4448,-2.5699,0;5.9443,-3.4357,0;-2.347,-1.9343,0;-2.8475,-1.0685,0;3.347,-1.9343,0;3.8475,-1.0685,0;-4.579,-2.0695,0;-4.0785,-2.9352,0;5.579,-2.0695,0;5.0785,-2.9352,0;-3.2128,-2.4348,0;-3.7133,-1.569,0;4.2128,-2.4348,0;4.7133,-1.569,0;-7.3584,-5.254,0;
Duplicates	ChEBI9261
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9261.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9261.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9261.sdf