CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186215_s0 (100765)

Formula C₁₄H₂₄O₂

MW 224.34

InChIKey DTHSUAKYTFUSQU-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 8

Chiral_Centers 1

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 3.69

logP 4.158

PSA 37.3

MR 68.5958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.09098

PM7_Total_Energy_ev -2635.32595

PM7_Electronic_Energy_ev -16396.85142

PM7_Dipole_Debye 2.02502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.579

PM7_LUMO_Energy_ev 0.796

PM7_COSMO_Area_square_ang 304.09

PM7_COSMO_Volue_cubic_ang 315.96

PM7_Electron_Affinity_ev -0.796

PM7_Ionization_Energy_ev 9.579

PM7_Energy_Gap_ev 10.375

PM7_Global_Hardness_ev 5.1875

PM7_Global_Softness_ev 0.1927710843373494

PM7_Chemical_Potential_ev -4.3915

PM7_Electronigativity_ev 4.3915

PM7_Back_Donation_Energy_ev -1.296875

PM7_Electrophilicity_ev 1.858821421686747

OPENEYE_Name 9-[(1~{S})-cyclopent-2-en-1-yl]nonanoic acid

SMILES C1=CC(CC1)CCCCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCCC[C@@H]1C=CCC1

InChI 1/C14H24O2/c15-14(16)12-6-4-2-1-3-5-9-13-10-7-8-11-13/h7,10,13H,1-6,8-9,11-12H2,(H,15,16)/f/h15H

InChI_3D 1S/C14H24O2/c15-14(16)12-6-4-2-1-3-5-9-13-10-7-8-11-13/h7,10,13H,1-6,8-9,11-12H2,(H,15,16)/t13-/m1/s1

AuxInfo 1/1/N:14,13,12,11,10,9,1,4,8,2,5,7,6,3,15,16/E:(15,16)/F:14,13,12,11,10,9,1,4,8,2,5,7,6,3,16,15/rA:40cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s2s5;s3;s6;s7;s8;s9;s10;s11;s12s13;d3;s3;s1;s2;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:;-1.0014,0,0;-10.2175,-3.0082,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-9.3037,-2.602,0;-2.9071,.2411,0;-8.3899,-2.1959,0;-3.8209,-.165,0;-7.4761,-1.7897,0;-4.7347,-.5712,0;-6.5623,-1.3835,0;-5.6485,-.9774,0;-11.0261,-2.4199,0;-10.3226,-4.0026,0;.2934,-.4048,0;-1.2958,-.4041,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-9.5067,-2.1451,0;-9.1006,-3.0589,0;-2.704,-.2158,0;-3.1101,.698,0;-8.5929,-1.739,0;-8.1868,-2.6528,0;-3.6178,-.6219,0;-4.0239,.2919,0;-7.6791,-1.3328,0;-7.273,-2.2466,0;-4.5316,-1.0281,0;-4.9377,-.1143,0;-6.7653,-.9266,0;-6.3592,-1.8404,0;-5.4454,-1.4343,0;-5.8515,-.5205,0;-10.7795,-4.2057,0;

Duplicates ChEBI186215_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186215_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186215_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186215_s0.sdf

Formula	C₁₄H₂₄O₂
MW	224.34
InChIKey	DTHSUAKYTFUSQU-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	8
Chiral_Centers	1
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	3.69
logP	4.158
PSA	37.3
MR	68.5958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.09098
PM7_Total_Energy_ev	-2635.32595
PM7_Electronic_Energy_ev	-16396.85142
PM7_Dipole_Debye	2.02502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.579
PM7_LUMO_Energy_ev	0.796
PM7_COSMO_Area_square_ang	304.09
PM7_COSMO_Volue_cubic_ang	315.96
PM7_Electron_Affinity_ev	-0.796
PM7_Ionization_Energy_ev	9.579
PM7_Energy_Gap_ev	10.375
PM7_Global_Hardness_ev	5.1875
PM7_Global_Softness_ev	0.1927710843373494
PM7_Chemical_Potential_ev	-4.3915
PM7_Electronigativity_ev	4.3915
PM7_Back_Donation_Energy_ev	-1.296875
PM7_Electrophilicity_ev	1.858821421686747
OPENEYE_Name	9-[(1~{S})-cyclopent-2-en-1-yl]nonanoic acid
SMILES	C1=CC(CC1)CCCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCCC[C@@H]1C=CCC1
InChI	1/C14H24O2/c15-14(16)12-6-4-2-1-3-5-9-13-10-7-8-11-13/h7,10,13H,1-6,8-9,11-12H2,(H,15,16)/f/h15H
InChI_3D	1S/C14H24O2/c15-14(16)12-6-4-2-1-3-5-9-13-10-7-8-11-13/h7,10,13H,1-6,8-9,11-12H2,(H,15,16)/t13-/m1/s1
AuxInfo	1/1/N:14,13,12,11,10,9,1,4,8,2,5,7,6,3,15,16/E:(15,16)/F:14,13,12,11,10,9,1,4,8,2,5,7,6,3,16,15/rA:40cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s2s5;s3;s6;s7;s8;s9;s10;s11;s12s13;d3;s3;s1;s2;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:;-1.0014,0,0;-10.2175,-3.0082,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-9.3037,-2.602,0;-2.9071,.2411,0;-8.3899,-2.1959,0;-3.8209,-.165,0;-7.4761,-1.7897,0;-4.7347,-.5712,0;-6.5623,-1.3835,0;-5.6485,-.9774,0;-11.0261,-2.4199,0;-10.3226,-4.0026,0;.2934,-.4048,0;-1.2958,-.4041,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-9.5067,-2.1451,0;-9.1006,-3.0589,0;-2.704,-.2158,0;-3.1101,.698,0;-8.5929,-1.739,0;-8.1868,-2.6528,0;-3.6178,-.6219,0;-4.0239,.2919,0;-7.6791,-1.3328,0;-7.273,-2.2466,0;-4.5316,-1.0281,0;-4.9377,-.1143,0;-6.7653,-.9266,0;-6.3592,-1.8404,0;-5.4454,-1.4343,0;-5.8515,-.5205,0;-10.7795,-4.2057,0;
Duplicates	ChEBI186215_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186215_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186215_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186215_s0.sdf