CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187928 (102302)

Formula C₁₈H₃₂O₃

MW 296.45

InChIKey ITXGIRZCCUTEJX-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 4.9773

PSA 54.37

MR 88.4978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.12919

PM7_Total_Energy_ev -3531.05341

PM7_Electronic_Energy_ev -25623.17364

PM7_Dipole_Debye 1.90023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.851

PM7_LUMO_Energy_ev 0.748

PM7_COSMO_Area_square_ang 381.92

PM7_COSMO_Volue_cubic_ang 411.97

PM7_Electron_Affinity_ev -0.748

PM7_Ionization_Energy_ev 9.851

PM7_Energy_Gap_ev 10.599

PM7_Global_Hardness_ev 5.2995

PM7_Global_Softness_ev 0.18869704689121616

PM7_Chemical_Potential_ev -4.5515

PM7_Electronigativity_ev 4.5515

PM7_Back_Donation_Energy_ev -1.324875

PM7_Electrophilicity_ev 1.9545383762619115

OPENEYE_Name 8-[(1~{R},2~{R})-3-oxo-2-pentyl-cyclopentyl]octanoic acid

SMILES C1(=O)CCC(C1CCCCC)CCCCCCCC(=O)O

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

InChI 1/C18H32O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h15-16H,2-14H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H32O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h15-16H,2-14H2,1H3,(H,20,21)/t15-,16-/m1/s1

AuxInfo 1/1/N:7,11,15,18,17,16,13,14,12,10,9,8,4,3,6,5,1,2,19,20,21/E:(20,21)/F:7,11,15,18,17,16,13,14,12,10,9,8,4,3,6,5,1,2,19,21,20/rA:53cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;;s2;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16s17;d1;d2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;-9.3037,-2.602,0;.3117,.9519,0;-.5007,1.5426,0;-1.0014,0,0;-1.3079,.9519,0;-.4054,-5.719,0;-8.3899,-2.1959,0;-.82,-1.7406,0;-2.9071,.2411,0;-.5091,-4.7244,0;-7.4761,-1.7897,0;-.7164,-2.7352,0;-3.8209,-.165,0;-.6127,-3.7298,0;-6.5623,-1.3835,0;-4.7347,-.5712,0;-5.6485,-.9774,0;.5869,-.8097,0;-10.1123,-2.0137,0;-9.4088,-3.5965,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-1.5585,1.3846,0;-.9027,-5.7709,0;.0919,-5.6672,0;-.3536,-6.2163,0;-8.5929,-1.739,0;-8.1868,-2.6528,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-2.704,-.2158,0;-3.1101,.698,0;-.0118,-4.6726,0;-1.0064,-4.7762,0;-7.6791,-1.3328,0;-7.273,-2.2466,0;-1.2137,-2.787,0;-.2191,-2.6834,0;-3.6178,-.6219,0;-4.0239,.2919,0;-.1154,-3.678,0;-1.11,-3.7816,0;-6.7653,-.9266,0;-6.3592,-1.8404,0;-4.5316,-1.0281,0;-4.9377,-.1143,0;-5.8515,-.5205,0;-5.4454,-1.4343,0;-9.8657,-3.7996,0;

Duplicates ChEBI187928;ChEBI187930

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187928.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187928.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187928.sdf

Formula	C₁₈H₃₂O₃
MW	296.45
InChIKey	ITXGIRZCCUTEJX-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	4.9773
PSA	54.37
MR	88.4978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.12919
PM7_Total_Energy_ev	-3531.05341
PM7_Electronic_Energy_ev	-25623.17364
PM7_Dipole_Debye	1.90023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.851
PM7_LUMO_Energy_ev	0.748
PM7_COSMO_Area_square_ang	381.92
PM7_COSMO_Volue_cubic_ang	411.97
PM7_Electron_Affinity_ev	-0.748
PM7_Ionization_Energy_ev	9.851
PM7_Energy_Gap_ev	10.599
PM7_Global_Hardness_ev	5.2995
PM7_Global_Softness_ev	0.18869704689121616
PM7_Chemical_Potential_ev	-4.5515
PM7_Electronigativity_ev	4.5515
PM7_Back_Donation_Energy_ev	-1.324875
PM7_Electrophilicity_ev	1.9545383762619115
OPENEYE_Name	8-[(1~{R},2~{R})-3-oxo-2-pentyl-cyclopentyl]octanoic acid
SMILES	C1(=O)CCC(C1CCCCC)CCCCCCCC(=O)O
Canonical_SMILES	CCCCC[C@@H]1[C@H](CCCCCCCC(=O)O)CCC1=O
InChI	1/C18H32O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h15-16H,2-14H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H32O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h15-16H,2-14H2,1H3,(H,20,21)/t15-,16-/m1/s1
AuxInfo	1/1/N:7,11,15,18,17,16,13,14,12,10,9,8,4,3,6,5,1,2,19,20,21/E:(20,21)/F:7,11,15,18,17,16,13,14,12,10,9,8,4,3,6,5,1,2,19,21,20/rA:53cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;;s2;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16s17;d1;d2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;-9.3037,-2.602,0;.3117,.9519,0;-.5007,1.5426,0;-1.0014,0,0;-1.3079,.9519,0;-.4054,-5.719,0;-8.3899,-2.1959,0;-.82,-1.7406,0;-2.9071,.2411,0;-.5091,-4.7244,0;-7.4761,-1.7897,0;-.7164,-2.7352,0;-3.8209,-.165,0;-.6127,-3.7298,0;-6.5623,-1.3835,0;-4.7347,-.5712,0;-5.6485,-.9774,0;.5869,-.8097,0;-10.1123,-2.0137,0;-9.4088,-3.5965,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-1.5585,1.3846,0;-.9027,-5.7709,0;.0919,-5.6672,0;-.3536,-6.2163,0;-8.5929,-1.739,0;-8.1868,-2.6528,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-2.704,-.2158,0;-3.1101,.698,0;-.0118,-4.6726,0;-1.0064,-4.7762,0;-7.6791,-1.3328,0;-7.273,-2.2466,0;-1.2137,-2.787,0;-.2191,-2.6834,0;-3.6178,-.6219,0;-4.0239,.2919,0;-.1154,-3.678,0;-1.11,-3.7816,0;-6.7653,-.9266,0;-6.3592,-1.8404,0;-4.5316,-1.0281,0;-4.9377,-.1143,0;-5.8515,-.5205,0;-5.4454,-1.4343,0;-9.8657,-3.7996,0;
Duplicates	ChEBI187928;ChEBI187930
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187928.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187928.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187928.sdf