CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182960_s0 (97853)

Formula C₁₈H₃₀O₄

MW 310.43

InChIKey AAJBIBPYWAVKOQ-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 16

Unbranched_Chain 7

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 3.17

logP 4.0343

PSA 74.6

MR 90.8256

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.72497

PM7_Total_Energy_ev -3797.89267

PM7_Electronic_Energy_ev -30658.11435

PM7_Dipole_Debye 5.21277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.674

PM7_LUMO_Energy_ev -0.189

PM7_COSMO_Area_square_ang 334.24

PM7_COSMO_Volue_cubic_ang 434.1

PM7_Electron_Affinity_ev 0.189

PM7_Ionization_Energy_ev 9.674

PM7_Energy_Gap_ev 9.485

PM7_Global_Hardness_ev 4.7425

PM7_Global_Softness_ev 0.21085925144965736

PM7_Chemical_Potential_ev -4.9315

PM7_Electronigativity_ev 4.9315

PM7_Back_Donation_Energy_ev -1.185625

PM7_Electrophilicity_ev 2.564016051660517

OPENEYE_Name (9~{S},10~{E},15~{Z})-9-hydroxy-12-oxo-octadeca-10,15-dienoic acid

SMILES C(=CC(CCCCCCCC(=O)O)O)C(=O)CCC=CCC

Canonical_SMILES CC/C=CCCC(=O)/C=C/[C@H](CCCCCCCC(=O)O)O

InChI 1/C18H30O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h3-4,14-15,17,20H,2,5-13H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H30O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h3-4,14-15,17,20H,2,5-13H2,1H3,(H,21,22)/b4-3-,15-14+/t17-/m0/s1

AuxInfo 1/1/N:7,8,3,4,14,15,13,9,16,12,10,17,11,1,2,5,18,6,19,22,20,21/E:(21,22)/F:7,8,3,4,14,15,13,9,16,12,10,17,11,1,2,5,18,6,19,22,21,20/rA:52cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;s3s7;s4;s5s9;s6;s11;s12;s13;s14;s15;s16;s2s17;d5;d6;s6;s18;s1;s2;s3;s4;s7;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:;-.5,-.866,0;2,3.4641,0;1,3.4641,0;-.5,.866,0;4,-8.6603,0;3,1.732,0;2.5,2.5981,0;.5,2.5981,0;0,1.7321,0;3.5,-7.7942,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;-1.5,.866,0;5,-8.6603,0;3.5,-9.5263,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;2.25,3.8971,0;.75,3.8971,0;2.567,1.482,0;3.433,1.982,0;3.25,1.299,0;2.067,2.3481,0;2.933,2.8481,0;.933,2.3481,0;.067,2.8481,0;-.433,1.9821,0;.433,1.4821,0;3.933,-7.5442,0;3.067,-8.0442,0;3.433,-6.6782,0;2.567,-7.1782,0;2.933,-5.8122,0;2.067,-6.3122,0;2.433,-4.9462,0;1.567,-5.4462,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;3.75,-9.9593,0;-1.299,-1.9821,0;

Duplicates ChEBI182960_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182960_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182960_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182960_s0.sdf

Formula	C₁₈H₃₀O₄
MW	310.43
InChIKey	AAJBIBPYWAVKOQ-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	16
Unbranched_Chain	7
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	3.17
logP	4.0343
PSA	74.6
MR	90.8256
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.72497
PM7_Total_Energy_ev	-3797.89267
PM7_Electronic_Energy_ev	-30658.11435
PM7_Dipole_Debye	5.21277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.674
PM7_LUMO_Energy_ev	-0.189
PM7_COSMO_Area_square_ang	334.24
PM7_COSMO_Volue_cubic_ang	434.1
PM7_Electron_Affinity_ev	0.189
PM7_Ionization_Energy_ev	9.674
PM7_Energy_Gap_ev	9.485
PM7_Global_Hardness_ev	4.7425
PM7_Global_Softness_ev	0.21085925144965736
PM7_Chemical_Potential_ev	-4.9315
PM7_Electronigativity_ev	4.9315
PM7_Back_Donation_Energy_ev	-1.185625
PM7_Electrophilicity_ev	2.564016051660517
OPENEYE_Name	(9~{S},10~{E},15~{Z})-9-hydroxy-12-oxo-octadeca-10,15-dienoic acid
SMILES	C(=CC(CCCCCCCC(=O)O)O)C(=O)CCC=CCC
Canonical_SMILES	CC/C=CCCC(=O)/C=C/[C@H](CCCCCCCC(=O)O)O
InChI	1/C18H30O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h3-4,14-15,17,20H,2,5-13H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H30O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h3-4,14-15,17,20H,2,5-13H2,1H3,(H,21,22)/b4-3-,15-14+/t17-/m0/s1
AuxInfo	1/1/N:7,8,3,4,14,15,13,9,16,12,10,17,11,1,2,5,18,6,19,22,20,21/E:(21,22)/F:7,8,3,4,14,15,13,9,16,12,10,17,11,1,2,5,18,6,19,22,21,20/rA:52cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;s3s7;s4;s5s9;s6;s11;s12;s13;s14;s15;s16;s2s17;d5;d6;s6;s18;s1;s2;s3;s4;s7;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:;-.5,-.866,0;2,3.4641,0;1,3.4641,0;-.5,.866,0;4,-8.6603,0;3,1.732,0;2.5,2.5981,0;.5,2.5981,0;0,1.7321,0;3.5,-7.7942,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;-1.5,.866,0;5,-8.6603,0;3.5,-9.5263,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;2.25,3.8971,0;.75,3.8971,0;2.567,1.482,0;3.433,1.982,0;3.25,1.299,0;2.067,2.3481,0;2.933,2.8481,0;.933,2.3481,0;.067,2.8481,0;-.433,1.9821,0;.433,1.4821,0;3.933,-7.5442,0;3.067,-8.0442,0;3.433,-6.6782,0;2.567,-7.1782,0;2.933,-5.8122,0;2.067,-6.3122,0;2.433,-4.9462,0;1.567,-5.4462,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;3.75,-9.9593,0;-1.299,-1.9821,0;
Duplicates	ChEBI182960_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182960_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182960_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182960_s0.sdf