CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187938 (102306)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey KVMAVNKSYPGPGY-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 12

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.61

logP 5.9285

PSA 37.3

MR 98.1298

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.77322

PM7_Total_Energy_ev -3479.37668

PM7_Electronic_Energy_ev -26327.3402

PM7_Dipole_Debye 2.99243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 398.36

PM7_COSMO_Volue_cubic_ang 444.88

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev -4.804

PM7_Electronigativity_ev 4.804

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 2.824084189916789

OPENEYE_Name (2~{E},4~{E},8~{R},9~{E},11~{E},15~{R})-8,10,15-trimethylheptadeca-2,4,9,11-tetraenoic acid

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

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

InChI 1/C20H32O2/c1-5-17(2)12-10-11-14-19(4)16-18(3)13-8-6-7-9-15-20(21)22/h6-7,9,11,14-18H,5,8,10,12-13H2,1-4H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H32O2/c1-5-17(2)12-10-11-14-19(4)16-18(3)13-8-6-7-9-15-20(21)22/h6-7,9,11,14-18H,5,8,10,12-13H2,1-4H3,(H,21,22)/b7-6+,14-11+,15-9+,19-16+/t17-,18-/m1/s1

AuxInfo 1/1/N:11,13,12,10,16,5,3,14,1,15,6,18,17,4,2,7,20,19,8,9,21,22/E:(21,22)/F:11,13,12,10,16,5,3,14,1,15,6,18,17,4,2,7,20,19,8,9,22,21/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;w3;w4;;s4w7;s2;s8;;;;s5;s6;s11;s14;s15;s7s12s17;s13s16s18;d9;s9;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;/rC:;-.5,-.866,0;-.5,.866,0;0,5.4641,0;0,1.7321,0;-.5,6.3301,0;0,3.7321,0;-.5,4.5981,0;0,-1.7321,0;-1.5,4.5981,0;2,10.6603,0;2,3.732,0;1.866,8.4282,0;1,1.7321,0;0,7.1962,0;1.5,9.7942,0;1,2.7321,0;.5,8.0622,0;1,3.7321,0;1,8.9282,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,5.4641,0;-.25,2.1651,0;-1,6.3301,0;-.25,3.299,0;-1.5,4.0981,0;-1.5,5.0981,0;-2,4.5981,0;2.433,10.4103,0;1.567,10.9103,0;2.25,11.0933,0;2,3.232,0;2.5,3.732,0;2,4.232,0;1.616,7.9952,0;2.116,8.8612,0;2.299,8.1782,0;1.5,1.7321,0;1,1.2321,0;.433,6.9462,0;-.433,7.4462,0;1.067,10.0442,0;1.933,9.5442,0;.5,2.7321,0;1.5,2.7321,0;.933,7.8122,0;.067,8.3122,0;1,4.2321,0;.567,9.1782,0;-.25,-3.0311,0;

Duplicates ChEBI187938

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187938.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187938.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187938.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	KVMAVNKSYPGPGY-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	12
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.61
logP	5.9285
PSA	37.3
MR	98.1298
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.77322
PM7_Total_Energy_ev	-3479.37668
PM7_Electronic_Energy_ev	-26327.3402
PM7_Dipole_Debye	2.99243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	398.36
PM7_COSMO_Volue_cubic_ang	444.88
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	-4.804
PM7_Electronigativity_ev	4.804
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	2.824084189916789
OPENEYE_Name	(2~{E},4~{E},8~{R},9~{E},11~{E},15~{R})-8,10,15-trimethylheptadeca-2,4,9,11-tetraenoic acid
SMILES	C(=CC(=O)O)C=CCCC(C=C(C=CCCC(C)CC)C)C
Canonical_SMILES	CC[C@H](CC/C=C/C(=C/[C@@H](CC/C=C/C=C/C(=O)O)C)/C)C
InChI	1/C20H32O2/c1-5-17(2)12-10-11-14-19(4)16-18(3)13-8-6-7-9-15-20(21)22/h6-7,9,11,14-18H,5,8,10,12-13H2,1-4H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H32O2/c1-5-17(2)12-10-11-14-19(4)16-18(3)13-8-6-7-9-15-20(21)22/h6-7,9,11,14-18H,5,8,10,12-13H2,1-4H3,(H,21,22)/b7-6+,14-11+,15-9+,19-16+/t17-,18-/m1/s1
AuxInfo	1/1/N:11,13,12,10,16,5,3,14,1,15,6,18,17,4,2,7,20,19,8,9,21,22/E:(21,22)/F:11,13,12,10,16,5,3,14,1,15,6,18,17,4,2,7,20,19,8,9,22,21/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;w3;w4;;s4w7;s2;s8;;;;s5;s6;s11;s14;s15;s7s12s17;s13s16s18;d9;s9;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;/rC:;-.5,-.866,0;-.5,.866,0;0,5.4641,0;0,1.7321,0;-.5,6.3301,0;0,3.7321,0;-.5,4.5981,0;0,-1.7321,0;-1.5,4.5981,0;2,10.6603,0;2,3.732,0;1.866,8.4282,0;1,1.7321,0;0,7.1962,0;1.5,9.7942,0;1,2.7321,0;.5,8.0622,0;1,3.7321,0;1,8.9282,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,5.4641,0;-.25,2.1651,0;-1,6.3301,0;-.25,3.299,0;-1.5,4.0981,0;-1.5,5.0981,0;-2,4.5981,0;2.433,10.4103,0;1.567,10.9103,0;2.25,11.0933,0;2,3.232,0;2.5,3.732,0;2,4.232,0;1.616,7.9952,0;2.116,8.8612,0;2.299,8.1782,0;1.5,1.7321,0;1,1.2321,0;.433,6.9462,0;-.433,7.4462,0;1.067,10.0442,0;1.933,9.5442,0;.5,2.7321,0;1.5,2.7321,0;.933,7.8122,0;.067,8.3122,0;1,4.2321,0;.567,9.1782,0;-.25,-3.0311,0;
Duplicates	ChEBI187938
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187938.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187938.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187938.sdf