CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180763_t0 (96544)

Formula C₁₈H₂₈O₄

MW 308.42

InChIKey DASVGFACDRAZQR-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.8103

PSA 74.6

MR 90.3516

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.16716

PM7_Total_Energy_ev -3770.2325

PM7_Electronic_Energy_ev -28233.53285

PM7_Dipole_Debye 1.18268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.504

PM7_LUMO_Energy_ev -0.361

PM7_COSMO_Area_square_ang 363.06

PM7_COSMO_Volue_cubic_ang 439.58

PM7_Electron_Affinity_ev 0.361

PM7_Ionization_Energy_ev 9.504

PM7_Energy_Gap_ev 9.143

PM7_Global_Hardness_ev 4.5715

PM7_Global_Softness_ev 0.21874658208465492

PM7_Chemical_Potential_ev -4.9325

PM7_Electronigativity_ev 4.9325

PM7_Back_Donation_Energy_ev -1.142875

PM7_Electrophilicity_ev 2.661003636661927

OPENEYE_Name (6~{E},8~{E},10~{R},12~{Z})-10-hydroxy-3-oxo-octadeca-6,8,12-trienoic acid

SMILES C(=CCCC(=O)CC(=O)O)C=CC(CC=CCCCCC)O

Canonical_SMILES CCCCC/C=CC[C@H](/C=C/C=C/CCC(=O)CC(=O)O)O

InChI 1/C18H28O4/c1-2-3-4-5-6-9-12-16(19)13-10-7-8-11-14-17(20)15-18(21)22/h6-10,13,16,19H,2-5,11-12,14-15H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H28O4/c1-2-3-4-5-6-9-12-16(19)13-10-7-8-11-14-17(20)15-18(21)22/h6-10,13,16,19H,2-5,11-12,14-15H2,1H3,(H,21,22)/b8-7+,9-6-,13-10+/t16-/m1/s1

AuxInfo 1/1/N:9,15,17,16,11,5,1,3,6,2,10,12,4,14,13,18,7,8,22,19,20,21/E:(21,22)/F:9,15,17,16,11,5,1,3,6,2,10,12,4,14,13,18,7,8,22,19,21,20/rA:50cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;s3;s5;s6;s7s8;s7s10;s9;s11;s15s16;s4s12;d7;d8;s8;s18;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,-4.3301,0;-3,-3.4641,0;1,3.4641,0;3,3.4641,0;-5,-8.6603,0;0,1.7321,0;-3,-5.1962,0;-2.5,-2.5981,0;2,3.4641,0;.5,2.5981,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-2,-1.7321,0;.5,4.3301,0;3.5,2.5981,0;3.5,4.3301,0;-2.866,-1.2321,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;-2,-4.3301,0;-3.5,-3.4641,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.433,1.9821,0;.433,1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-2.8481,0;-2.933,-2.3481,0;2,3.9641,0;2,2.9641,0;.933,2.3481,0;.067,2.8481,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-1.9821,0;4,4.3301,0;-2.866,-.7321,0;

Duplicates ChEBI180763_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180763_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180763_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180763_t0.sdf

Formula	C₁₈H₂₈O₄
MW	308.42
InChIKey	DASVGFACDRAZQR-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.8103
PSA	74.6
MR	90.3516
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.16716
PM7_Total_Energy_ev	-3770.2325
PM7_Electronic_Energy_ev	-28233.53285
PM7_Dipole_Debye	1.18268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.504
PM7_LUMO_Energy_ev	-0.361
PM7_COSMO_Area_square_ang	363.06
PM7_COSMO_Volue_cubic_ang	439.58
PM7_Electron_Affinity_ev	0.361
PM7_Ionization_Energy_ev	9.504
PM7_Energy_Gap_ev	9.143
PM7_Global_Hardness_ev	4.5715
PM7_Global_Softness_ev	0.21874658208465492
PM7_Chemical_Potential_ev	-4.9325
PM7_Electronigativity_ev	4.9325
PM7_Back_Donation_Energy_ev	-1.142875
PM7_Electrophilicity_ev	2.661003636661927
OPENEYE_Name	(6~{E},8~{E},10~{R},12~{Z})-10-hydroxy-3-oxo-octadeca-6,8,12-trienoic acid
SMILES	C(=CCCC(=O)CC(=O)O)C=CC(CC=CCCCCC)O
Canonical_SMILES	CCCCC/C=CC[C@H](/C=C/C=C/CCC(=O)CC(=O)O)O
InChI	1/C18H28O4/c1-2-3-4-5-6-9-12-16(19)13-10-7-8-11-14-17(20)15-18(21)22/h6-10,13,16,19H,2-5,11-12,14-15H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H28O4/c1-2-3-4-5-6-9-12-16(19)13-10-7-8-11-14-17(20)15-18(21)22/h6-10,13,16,19H,2-5,11-12,14-15H2,1H3,(H,21,22)/b8-7+,9-6-,13-10+/t16-/m1/s1
AuxInfo	1/1/N:9,15,17,16,11,5,1,3,6,2,10,12,4,14,13,18,7,8,22,19,20,21/E:(21,22)/F:9,15,17,16,11,5,1,3,6,2,10,12,4,14,13,18,7,8,22,19,21,20/rA:50cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;s3;s5;s6;s7s8;s7s10;s9;s11;s15s16;s4s12;d7;d8;s8;s18;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,-4.3301,0;-3,-3.4641,0;1,3.4641,0;3,3.4641,0;-5,-8.6603,0;0,1.7321,0;-3,-5.1962,0;-2.5,-2.5981,0;2,3.4641,0;.5,2.5981,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-2,-1.7321,0;.5,4.3301,0;3.5,2.5981,0;3.5,4.3301,0;-2.866,-1.2321,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;-2,-4.3301,0;-3.5,-3.4641,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.433,1.9821,0;.433,1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-2.8481,0;-2.933,-2.3481,0;2,3.9641,0;2,2.9641,0;.933,2.3481,0;.067,2.8481,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-1.9821,0;4,4.3301,0;-2.866,-.7321,0;
Duplicates	ChEBI180763_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180763_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180763_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180763_t0.sdf