CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184921 (99608)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey PRCVOEPTHWOJMX-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 16

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 3.77

logP 3.6055

PSA 77.76

MR 99.0894

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.38254

PM7_Total_Energy_ev -4041.76455

PM7_Electronic_Energy_ev -30860.28493

PM7_Dipole_Debye 2.18651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 398.81

PM7_COSMO_Volue_cubic_ang 471.19

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 2.934189753263864

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

SMILES C(#CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCCCC

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

InChI 1/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,14-10+,15-11-/t18-,19-/m1/s1

AuxInfo 1/1/N:10,14,17,15,11,1,3,4,2,5,6,16,12,7,8,18,13,19,20,9,23,24,21,22/E:(23,24)/F:10,14,17,15,11,1,3,4,2,5,6,16,12,7,8,18,13,19,20,9,23,24,22,21/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;s3;s4;w5;w6;;;s1;s2;s9;s10;s11;s13;s14s15;s16;s7s12;s8s18;d9;s9;s19;s20;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:;1,0,0;5.5,.866,0;6,1.7321,0;4.5,.866,0;7,1.7321,0;4,0,0;7.5,2.5981,0;12.5,2.5981,0;-2,3,0;-1,0,0;2,0,0;11.5,2.5981,0;-2,2,0;-2,0,0;10.5,2.5981,0;-2,1,0;9.5,2.5981,0;3,0,0;8.5,2.5981,0;13,1.7321,0;13,3.4641,0;3,-1,0;8.5,3.5981,0;5.75,.433,0;5.75,2.1651,0;4.25,1.299,0;7.25,1.299,0;4.25,-.433,0;7.25,3.0311,0;-2.5,3,0;-1.5,3,0;-2,3.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;11.5,2.0981,0;11.5,3.0981,0;-1.5,2,0;-2.5,2,0;-2.5,0,0;-2,-.5,0;10.5,2.0981,0;10.5,3.0981,0;-1.5,1,0;-2.5,1,0;9.5,2.0981,0;9.5,3.0981,0;3,.5,0;8.5,2.0981,0;13.5,3.4641,0;3.433,-1.25,0;8.067,3.8481,0;

Duplicates ChEBI184921

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184921.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184921.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184921.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	PRCVOEPTHWOJMX-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	16
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	3.77
logP	3.6055
PSA	77.76
MR	99.0894
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.38254
PM7_Total_Energy_ev	-4041.76455
PM7_Electronic_Energy_ev	-30860.28493
PM7_Dipole_Debye	2.18651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	398.81
PM7_COSMO_Volue_cubic_ang	471.19
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	2.934189753263864
OPENEYE_Name	(5~{S},6~{Z},8~{E},10~{E},12~{R})-5,12-dihydroxyicosa-6,8,10-trien-14-ynoic acid
SMILES	C(#CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCCCC
Canonical_SMILES	CCCCCC#CC[C@H](/C=C/C=C/C=C[C@H](CCCC(=O)O)O)O
InChI	1/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,14-10+,15-11-/t18-,19-/m1/s1
AuxInfo	1/1/N:10,14,17,15,11,1,3,4,2,5,6,16,12,7,8,18,13,19,20,9,23,24,21,22/E:(23,24)/F:10,14,17,15,11,1,3,4,2,5,6,16,12,7,8,18,13,19,20,9,23,24,22,21/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;s3;s4;w5;w6;;;s1;s2;s9;s10;s11;s13;s14s15;s16;s7s12;s8s18;d9;s9;s19;s20;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:;1,0,0;5.5,.866,0;6,1.7321,0;4.5,.866,0;7,1.7321,0;4,0,0;7.5,2.5981,0;12.5,2.5981,0;-2,3,0;-1,0,0;2,0,0;11.5,2.5981,0;-2,2,0;-2,0,0;10.5,2.5981,0;-2,1,0;9.5,2.5981,0;3,0,0;8.5,2.5981,0;13,1.7321,0;13,3.4641,0;3,-1,0;8.5,3.5981,0;5.75,.433,0;5.75,2.1651,0;4.25,1.299,0;7.25,1.299,0;4.25,-.433,0;7.25,3.0311,0;-2.5,3,0;-1.5,3,0;-2,3.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;11.5,2.0981,0;11.5,3.0981,0;-1.5,2,0;-2.5,2,0;-2.5,0,0;-2,-.5,0;10.5,2.0981,0;10.5,3.0981,0;-1.5,1,0;-2.5,1,0;9.5,2.0981,0;9.5,3.0981,0;3,.5,0;8.5,2.0981,0;13.5,3.4641,0;3.433,-1.25,0;8.067,3.8481,0;
Duplicates	ChEBI184921
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184921.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184921.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184921.sdf