CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187465_s0 (101890)

Formula C₁₈H₃₂O₄

MW 312.45

InChIKey RQBBZCMCNSJACV-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.0665

PSA 70.06

MR 90.0706

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.59454

PM7_Total_Energy_ev -3824.44582

PM7_Electronic_Energy_ev -29491.87049

PM7_Dipole_Debye 3.66911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.179

PM7_LUMO_Energy_ev 0.467

PM7_COSMO_Area_square_ang 372.28

PM7_COSMO_Volue_cubic_ang 450.76

PM7_Electron_Affinity_ev -0.467

PM7_Ionization_Energy_ev 10.179

PM7_Energy_Gap_ev 10.646

PM7_Global_Hardness_ev 5.323

PM7_Global_Softness_ev 0.187863986473793

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -1.33075

PM7_Electrophilicity_ev 2.2149855344730414

OPENEYE_Name 8-[(2~{R},3~{R})-3-[(~{E},1~{S})-1-hydroxyoct-2-enyl]oxiran-2-yl]octanoic acid

SMILES C(=CC(C1C(O1)CCCCCCCC(=O)O)O)CCCCC

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

InChI 1/C18H32O4/c1-2-3-4-6-9-12-15(19)18-16(22-18)13-10-7-5-8-11-14-17(20)21/h9,12,15-16,18-19H,2-8,10-11,13-14H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H32O4/c1-2-3-4-6-9-12-15(19)18-16(22-18)13-10-7-5-8-11-14-17(20)21/h9,12,15-16,18-19H,2-8,10-11,13-14H2,1H3,(H,20,21)/b12-9+/t15-,16+,18+/m0/s1

AuxInfo 1/1/N:6,10,14,11,17,7,16,15,1,13,12,2,9,8,18,4,3,5,22,19,21,20/E:(20,21)/F:6,10,14,11,17,7,16,15,1,13,12,2,9,8,18,4,3,5,22,21,19,20/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s1;s3;s4;s6;s7;s8;s9;s10s11;s12;s13;s15s16;s2s5;d3;s4s5;s3;s18;s1;s2;s4;s5;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;s21;s22;/rC:3.0542,1.6674,0;2.8799,.6827,0;-7.5195,2.7307,0;;1,0,0;7.7539,3.3741,0;3.9942,2.0087,0;-6.5796,2.3894,0;-.9399,.3413,0;6.814,3.0327,0;4.9341,2.35,0;-5.6396,2.048,0;-1.8799,.6827,0;5.8741,2.6914,0;-4.6997,1.7067,0;-2.8198,1.024,0;-3.7598,1.3654,0;1.9399,.3413,0;-7.6939,3.7154,0;.5,.8682,0;-8.2851,2.0874,0;2.2813,-.5986,0;2.6715,1.989,0;3.2627,.361,0;-.0866,-.4924,0;1.0866,-.4924,0;7.9246,2.9041,0;7.5833,3.844,0;8.2239,3.5447,0;4.1649,1.5387,0;3.8235,2.4787,0;-6.4089,2.8594,0;-6.7502,1.9194,0;-1.1106,-.1286,0;-.7693,.8113,0;6.6433,3.5027,0;6.9847,2.5628,0;5.1048,1.8801,0;4.7634,2.82,0;-5.469,2.518,0;-5.8103,1.5781,0;-2.0505,.2127,0;-1.7092,1.1527,0;5.7034,3.1614,0;6.0447,2.2214,0;-4.529,2.1767,0;-4.8704,1.2367,0;-2.9905,.5541,0;-2.6491,1.494,0;-3.5891,1.8353,0;-3.9304,.8954,0;1.7693,.8113,0;-8.7551,2.258,0;2.7736,-.6858,0;

Duplicates ChEBI187465_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187465_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187465_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187465_s0.sdf

Formula	C₁₈H₃₂O₄
MW	312.45
InChIKey	RQBBZCMCNSJACV-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.0665
PSA	70.06
MR	90.0706
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.59454
PM7_Total_Energy_ev	-3824.44582
PM7_Electronic_Energy_ev	-29491.87049
PM7_Dipole_Debye	3.66911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.179
PM7_LUMO_Energy_ev	0.467
PM7_COSMO_Area_square_ang	372.28
PM7_COSMO_Volue_cubic_ang	450.76
PM7_Electron_Affinity_ev	-0.467
PM7_Ionization_Energy_ev	10.179
PM7_Energy_Gap_ev	10.646
PM7_Global_Hardness_ev	5.323
PM7_Global_Softness_ev	0.187863986473793
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-1.33075
PM7_Electrophilicity_ev	2.2149855344730414
OPENEYE_Name	8-[(2~{R},3~{R})-3-[(~{E},1~{S})-1-hydroxyoct-2-enyl]oxiran-2-yl]octanoic acid
SMILES	C(=CC(C1C(O1)CCCCCCCC(=O)O)O)CCCCC
Canonical_SMILES	CCCCC/C=C/[C@@H]([C@H]1O[C@@H]1CCCCCCCC(=O)O)O
InChI	1/C18H32O4/c1-2-3-4-6-9-12-15(19)18-16(22-18)13-10-7-5-8-11-14-17(20)21/h9,12,15-16,18-19H,2-8,10-11,13-14H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H32O4/c1-2-3-4-6-9-12-15(19)18-16(22-18)13-10-7-5-8-11-14-17(20)21/h9,12,15-16,18-19H,2-8,10-11,13-14H2,1H3,(H,20,21)/b12-9+/t15-,16+,18+/m0/s1
AuxInfo	1/1/N:6,10,14,11,17,7,16,15,1,13,12,2,9,8,18,4,3,5,22,19,21,20/E:(20,21)/F:6,10,14,11,17,7,16,15,1,13,12,2,9,8,18,4,3,5,22,21,19,20/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s1;s3;s4;s6;s7;s8;s9;s10s11;s12;s13;s15s16;s2s5;d3;s4s5;s3;s18;s1;s2;s4;s5;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;s21;s22;/rC:3.0542,1.6674,0;2.8799,.6827,0;-7.5195,2.7307,0;;1,0,0;7.7539,3.3741,0;3.9942,2.0087,0;-6.5796,2.3894,0;-.9399,.3413,0;6.814,3.0327,0;4.9341,2.35,0;-5.6396,2.048,0;-1.8799,.6827,0;5.8741,2.6914,0;-4.6997,1.7067,0;-2.8198,1.024,0;-3.7598,1.3654,0;1.9399,.3413,0;-7.6939,3.7154,0;.5,.8682,0;-8.2851,2.0874,0;2.2813,-.5986,0;2.6715,1.989,0;3.2627,.361,0;-.0866,-.4924,0;1.0866,-.4924,0;7.9246,2.9041,0;7.5833,3.844,0;8.2239,3.5447,0;4.1649,1.5387,0;3.8235,2.4787,0;-6.4089,2.8594,0;-6.7502,1.9194,0;-1.1106,-.1286,0;-.7693,.8113,0;6.6433,3.5027,0;6.9847,2.5628,0;5.1048,1.8801,0;4.7634,2.82,0;-5.469,2.518,0;-5.8103,1.5781,0;-2.0505,.2127,0;-1.7092,1.1527,0;5.7034,3.1614,0;6.0447,2.2214,0;-4.529,2.1767,0;-4.8704,1.2367,0;-2.9905,.5541,0;-2.6491,1.494,0;-3.5891,1.8353,0;-3.9304,.8954,0;1.7693,.8113,0;-8.7551,2.258,0;2.7736,-.6858,0;
Duplicates	ChEBI187465_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187465_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187465_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187465_s0.sdf