CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182622_s0 (97655)

Formula C₁₈H₃₂O₄

MW 312.45

InChIKey XWGDYOAIOAADAR-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 17

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 3.01

logP 4.2583

PSA 74.6

MR 91.2996

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.95821

PM7_Total_Energy_ev -3825.70593

PM7_Electronic_Energy_ev -29800.72189

PM7_Dipole_Debye 1.59122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.808

PM7_LUMO_Energy_ev 0.745

PM7_COSMO_Area_square_ang 363.46

PM7_COSMO_Volue_cubic_ang 446.3

PM7_Electron_Affinity_ev -0.745

PM7_Ionization_Energy_ev 9.808

PM7_Energy_Gap_ev 10.553

PM7_Global_Hardness_ev 5.2765

PM7_Global_Softness_ev 0.1895195678953852

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -1.319125

PM7_Electrophilicity_ev 1.9458440490855682

OPENEYE_Name (~{Z},9~{S})-9-hydroxy-12-oxo-octadec-15-enoic acid

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

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

InChI 1/C18H32O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h3-4,17,20H,2,5-15H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H32O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h3-4,17,20H,2,5-15H2,1H3,(H,21,22)/b4-3-/t17-/m0/s1

AuxInfo 1/1/N:5,6,1,2,14,15,13,7,16,12,8,17,10,9,11,3,18,4,19,22,20,21/E:(21,22)/F:5,6,1,2,14,15,13,7,16,12,8,17,10,9,11,3,18,4,19,22,21,20/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s5;s2;s3s7;s3;s4;s9;s10;s12;s13;s14;s15;s16;s11s17;d3;d4;s4;s18;s1;s2;s5;s5;s5;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:;-.5,-.866,0;1,-3.4641,0;12,-3.4641,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;2,-3.4641,0;11,-3.4641,0;3,-3.4641,0;10,-3.4641,0;9,-3.4641,0;8,-3.4641,0;7,-3.4641,0;6,-3.4641,0;5,-3.4641,0;4,-3.4641,0;.5,-4.3301,0;12.5,-4.3301,0;12.5,-2.5981,0;4,-2.4641,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;2,-2.9641,0;2,-3.9641,0;11,-3.9641,0;11,-2.9641,0;3,-2.9641,0;3,-3.9641,0;10,-3.9641,0;10,-2.9641,0;9,-3.9641,0;9,-2.9641,0;8,-3.9641,0;8,-2.9641,0;7,-3.9641,0;7,-2.9641,0;6,-3.9641,0;6,-2.9641,0;5,-3.9641,0;5,-2.9641,0;4,-3.9641,0;13,-2.5981,0;3.567,-2.2141,0;

Duplicates ChEBI182622_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182622_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182622_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182622_s0.sdf

Formula	C₁₈H₃₂O₄
MW	312.45
InChIKey	XWGDYOAIOAADAR-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	17
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	3.01
logP	4.2583
PSA	74.6
MR	91.2996
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.95821
PM7_Total_Energy_ev	-3825.70593
PM7_Electronic_Energy_ev	-29800.72189
PM7_Dipole_Debye	1.59122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.808
PM7_LUMO_Energy_ev	0.745
PM7_COSMO_Area_square_ang	363.46
PM7_COSMO_Volue_cubic_ang	446.3
PM7_Electron_Affinity_ev	-0.745
PM7_Ionization_Energy_ev	9.808
PM7_Energy_Gap_ev	10.553
PM7_Global_Hardness_ev	5.2765
PM7_Global_Softness_ev	0.1895195678953852
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-1.319125
PM7_Electrophilicity_ev	1.9458440490855682
OPENEYE_Name	(~{Z},9~{S})-9-hydroxy-12-oxo-octadec-15-enoic acid
SMILES	C(=CCCC(=O)CCC(CCCCCCCC(=O)O)O)CC
Canonical_SMILES	CC/C=CCCC(=O)CC[C@H](CCCCCCCC(=O)O)O
InChI	1/C18H32O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h3-4,17,20H,2,5-15H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H32O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h3-4,17,20H,2,5-15H2,1H3,(H,21,22)/b4-3-/t17-/m0/s1
AuxInfo	1/1/N:5,6,1,2,14,15,13,7,16,12,8,17,10,9,11,3,18,4,19,22,20,21/E:(21,22)/F:5,6,1,2,14,15,13,7,16,12,8,17,10,9,11,3,18,4,19,22,21,20/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s5;s2;s3s7;s3;s4;s9;s10;s12;s13;s14;s15;s16;s11s17;d3;d4;s4;s18;s1;s2;s5;s5;s5;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:;-.5,-.866,0;1,-3.4641,0;12,-3.4641,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;2,-3.4641,0;11,-3.4641,0;3,-3.4641,0;10,-3.4641,0;9,-3.4641,0;8,-3.4641,0;7,-3.4641,0;6,-3.4641,0;5,-3.4641,0;4,-3.4641,0;.5,-4.3301,0;12.5,-4.3301,0;12.5,-2.5981,0;4,-2.4641,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;2,-2.9641,0;2,-3.9641,0;11,-3.9641,0;11,-2.9641,0;3,-2.9641,0;3,-3.9641,0;10,-3.9641,0;10,-2.9641,0;9,-3.9641,0;9,-2.9641,0;8,-3.9641,0;8,-2.9641,0;7,-3.9641,0;7,-2.9641,0;6,-3.9641,0;6,-2.9641,0;5,-3.9641,0;5,-2.9641,0;4,-3.9641,0;13,-2.5981,0;3.567,-2.2141,0;
Duplicates	ChEBI182622_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182622_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182622_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182622_s0.sdf