CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15658 (5063)

Formula C₁₈H₃₂O₄

MW 312.45

InChIKey NMONGVDUESEHOK-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 10

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.8261

PSA 77.76

MR 91.7874

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.37184

PM7_Total_Energy_ev -3825.11367

PM7_Electronic_Energy_ev -30294.79069

PM7_Dipole_Debye 3.84961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.995

PM7_LUMO_Energy_ev 0.564

PM7_COSMO_Area_square_ang 363.06

PM7_COSMO_Volue_cubic_ang 439.64

PM7_Electron_Affinity_ev -0.564

PM7_Ionization_Energy_ev 9.995

PM7_Energy_Gap_ev 10.559

PM7_Global_Hardness_ev 5.2795

PM7_Global_Softness_ev 0.189411876124633

PM7_Chemical_Potential_ev -4.7155

PM7_Electronigativity_ev 4.7155

PM7_Back_Donation_Energy_ev -1.319875

PM7_Electrophilicity_ev 2.1058755800738704

OPENEYE_Name (7~{S},8~{S},9~{Z},12~{Z})-7,8-dihydroxyoctadeca-9,12-dienoic acid

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

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

InChI 1/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10-/t16-,17-/m0/s1

AuxInfo 1/1/N:6,10,13,11,8,3,1,7,14,2,15,12,4,16,9,17,18,5,21,22,19,20/E:(21,22)/F:6,10,13,11,8,3,1,7,14,2,15,12,4,16,9,17,18,5,21,22,20,19/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s5;s6;s8;s9;s10s11;s12;s14;s15;s4;s16s17;d5;s5;s17;s18;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-4,8.6603,0;1.5,-4.3301,0;.5,-2.5981,0;-3.5,7.7942,0;1,-3.4641,0;-3,6.9282,0;-2.5,6.0622,0;-2,5.1962,0;-1,3.4641,0;-1.5,4.3301,0;-5.5,9.5263,0;-4,10.3923,0;-.134,3.9641,0;-2.366,3.8301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.433,8.4103,0;-3.567,8.9103,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-3.933,7.5442,0;-3.067,8.0442,0;1.433,-3.2141,0;.567,-3.7141,0;-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;-1.433,3.2141,0;-1.067,4.5801,0;-4.25,10.8253,0;.299,3.7141,0;-2.799,4.0801,0;

Duplicates ChEBI15658

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15658.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15658.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15658.sdf

Formula	C₁₈H₃₂O₄
MW	312.45
InChIKey	NMONGVDUESEHOK-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	10
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.8261
PSA	77.76
MR	91.7874
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.37184
PM7_Total_Energy_ev	-3825.11367
PM7_Electronic_Energy_ev	-30294.79069
PM7_Dipole_Debye	3.84961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.995
PM7_LUMO_Energy_ev	0.564
PM7_COSMO_Area_square_ang	363.06
PM7_COSMO_Volue_cubic_ang	439.64
PM7_Electron_Affinity_ev	-0.564
PM7_Ionization_Energy_ev	9.995
PM7_Energy_Gap_ev	10.559
PM7_Global_Hardness_ev	5.2795
PM7_Global_Softness_ev	0.189411876124633
PM7_Chemical_Potential_ev	-4.7155
PM7_Electronigativity_ev	4.7155
PM7_Back_Donation_Energy_ev	-1.319875
PM7_Electrophilicity_ev	2.1058755800738704
OPENEYE_Name	(7~{S},8~{S},9~{Z},12~{Z})-7,8-dihydroxyoctadeca-9,12-dienoic acid
SMILES	C(=CCCCCC)CC=CC(C(CCCCCC(=O)O)O)O
Canonical_SMILES	CCCCC/C=CC/C=C[C@@H]([C@H](CCCCCC(=O)O)O)O
InChI	1/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10-/t16-,17-/m0/s1
AuxInfo	1/1/N:6,10,13,11,8,3,1,7,14,2,15,12,4,16,9,17,18,5,21,22,19,20/E:(21,22)/F:6,10,13,11,8,3,1,7,14,2,15,12,4,16,9,17,18,5,21,22,20,19/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s5;s6;s8;s9;s10s11;s12;s14;s15;s4;s16s17;d5;s5;s17;s18;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-4,8.6603,0;1.5,-4.3301,0;.5,-2.5981,0;-3.5,7.7942,0;1,-3.4641,0;-3,6.9282,0;-2.5,6.0622,0;-2,5.1962,0;-1,3.4641,0;-1.5,4.3301,0;-5.5,9.5263,0;-4,10.3923,0;-.134,3.9641,0;-2.366,3.8301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.433,8.4103,0;-3.567,8.9103,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-3.933,7.5442,0;-3.067,8.0442,0;1.433,-3.2141,0;.567,-3.7141,0;-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;-1.433,3.2141,0;-1.067,4.5801,0;-4.25,10.8253,0;.299,3.7141,0;-2.799,4.0801,0;
Duplicates	ChEBI15658
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15658.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15658.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15658.sdf