CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12961 (10727)

Formula C₂₀H₃₂O₄

MW 336.47

InChIKey VNYSSYRCGWBHLG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 17

Unbranched_Chain 8

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 3.65

logP 4.1583

PSA 77.76

MR 100.453

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.16086

PM7_Total_Energy_ev -4069.75213

PM7_Electronic_Energy_ev -28963.72435

PM7_Dipole_Debye 4.47239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 440.6

PM7_COSMO_Volue_cubic_ang 468.82

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 3.020438895558223

OPENEYE_Name (5~{S},6~{Z},8~{E},10~{E},12~{R},14~{Z})-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid

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

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

InChI 1/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1

AuxInfo 1/1/N:10,14,17,15,11,7,1,2,8,3,4,16,12,5,6,18,13,19,20,9,23,24,21,22/E:(23,24)/F:10,14,17,15,11,7,1,2,8,3,4,16,12,5,6,18,13,19,20,9,23,24,22,21/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;s7;s8;s9;s10;s11;s13;s14s15;s16;s5s12;s6s18;d9;s9;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s23;s24;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-1,5.1962,0;-1.5,4.3301,0;2,-6.9282,0;-3.5,9.5263,0;-1.5,6.0622,0;-1,3.4641,0;1.5,-6.0622,0;-3,8.6603,0;-2,6.9282,0;1,-5.1962,0;-2.5,7.7942,0;.5,-4.3301,0;-.5,2.5981,0;0,-3.4641,0;3,-6.9282,0;1.5,-7.7942,0;.366,3.0981,0;-.866,-3.9641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-.5,5.1962,0;-2,4.3301,0;-3.933,9.2763,0;-3.067,9.7763,0;-3.75,9.9593,0;-1.933,5.8122,0;-1.067,6.3122,0;-.567,3.7141,0;-1.433,3.2141,0;1.933,-5.8122,0;1.067,-6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-2.433,6.6782,0;-1.567,7.1782,0;1.433,-4.9462,0;.567,-5.4462,0;-2.067,8.0442,0;-2.933,7.5442,0;.933,-4.0801,0;.067,-4.5801,0;-.933,2.3481,0;.433,-3.2141,0;1.75,-8.2272,0;.799,2.8481,0;-1.299,-3.7141,0;

Duplicates DB12961

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12961.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12961.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12961.sdf

Formula	C₂₀H₃₂O₄
MW	336.47
InChIKey	VNYSSYRCGWBHLG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	17
Unbranched_Chain	8
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	3.65
logP	4.1583
PSA	77.76
MR	100.453
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.16086
PM7_Total_Energy_ev	-4069.75213
PM7_Electronic_Energy_ev	-28963.72435
PM7_Dipole_Debye	4.47239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	440.6
PM7_COSMO_Volue_cubic_ang	468.82
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	3.020438895558223
OPENEYE_Name	(5~{S},6~{Z},8~{E},10~{E},12~{R},14~{Z})-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
SMILES	C(=CC=CC(CCCC(=O)O)O)C=CC(CC=CCCCCC)O
Canonical_SMILES	CCCCC/C=CC[C@H](/C=C/C=C/C=C[C@H](CCCC(=O)O)O)O
InChI	1/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
AuxInfo	1/1/N:10,14,17,15,11,7,1,2,8,3,4,16,12,5,6,18,13,19,20,9,23,24,21,22/E:(23,24)/F:10,14,17,15,11,7,1,2,8,3,4,16,12,5,6,18,13,19,20,9,23,24,22,21/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;s7;s8;s9;s10;s11;s13;s14s15;s16;s5s12;s6s18;d9;s9;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s23;s24;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-1,5.1962,0;-1.5,4.3301,0;2,-6.9282,0;-3.5,9.5263,0;-1.5,6.0622,0;-1,3.4641,0;1.5,-6.0622,0;-3,8.6603,0;-2,6.9282,0;1,-5.1962,0;-2.5,7.7942,0;.5,-4.3301,0;-.5,2.5981,0;0,-3.4641,0;3,-6.9282,0;1.5,-7.7942,0;.366,3.0981,0;-.866,-3.9641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-.5,5.1962,0;-2,4.3301,0;-3.933,9.2763,0;-3.067,9.7763,0;-3.75,9.9593,0;-1.933,5.8122,0;-1.067,6.3122,0;-.567,3.7141,0;-1.433,3.2141,0;1.933,-5.8122,0;1.067,-6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-2.433,6.6782,0;-1.567,7.1782,0;1.433,-4.9462,0;.567,-5.4462,0;-2.067,8.0442,0;-2.933,7.5442,0;.933,-4.0801,0;.067,-4.5801,0;-.933,2.3481,0;.433,-3.2141,0;1.75,-8.2272,0;.799,2.8481,0;-1.299,-3.7141,0;
Duplicates	DB12961
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12961.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12961.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12961.sdf