CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182839 (97785)

Formula C₂₀H₃₂O₄

MW 336.47

InChIKey GWVCYAYKRPLWGK-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

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 0.86

logP 4.1615

PSA 77.76

MR 100.453

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.17731

PM7_Total_Energy_ev -4069.7567

PM7_Electronic_Energy_ev -35095.52242

PM7_Dipole_Debye 2.45791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev 0.228

PM7_COSMO_Area_square_ang 360.32

PM7_COSMO_Volue_cubic_ang 462.62

PM7_Electron_Affinity_ev -0.228

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 9.236

PM7_Global_Hardness_ev 4.618

PM7_Global_Softness_ev 0.21654395842355997

PM7_Chemical_Potential_ev -4.39

PM7_Electronigativity_ev 4.39

PM7_Back_Donation_Energy_ev -1.1545

PM7_Electrophilicity_ev 2.086628410567345

OPENEYE_Name (2~{E},6~{E},10~{Z})-12-hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid

SMILES C(=C(C(=O)O)CCC=C(C)C)CCC(=CCCC(=CCO)CO)C

Canonical_SMILES OC/C=C(/CC/C=C(/CC/C=C(/C(=O)O)CCC=C(C)C)C)CO

InChI 1/C20H32O4/c1-16(2)7-4-11-19(20(23)24)12-6-9-17(3)8-5-10-18(15-22)13-14-21/h7-8,12-13,21-22H,4-6,9-11,14-15H2,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H32O4/c1-16(2)7-4-11-19(20(23)24)12-6-9-17(3)8-5-10-18(15-22)13-14-21/h7-8,12-13,21-22H,4-6,9-11,14-15H2,1-3H3,(H,23,24)/b17-8+,18-13-,19-12+

AuxInfo 1/1/N:10,11,12,14,15,13,2,3,18,19,17,1,4,16,20,6,7,8,5,9,23,24,21,22/E:(1,2)(23,24)/F:10,11,12,14,15,13,2,3,18,19,17,1,4,16,20,6,7,8,5,9,23,24,22,21/E:(1,2)/rA:56nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;d2;w3;w4;s5;s6;s6;s7;s1;s2;s3;s4;s5s14;s7s13;s8s15;s8;d9;s9;s16;s20;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;/rC:;1,-3.4641,0;-1,3.4641,0;2.5,4.3301,0;-.5,-.866,0;2,-3.4641,0;-1.5,2.5981,0;2,3.4641,0;-1.5,-.866,0;2.5,-2.5981,0;2.5,-4.3301,0;-2.5,2.5981,0;-.5,.866,0;.5,-2.5981,0;0,3.4641,0;3.5,4.3301,0;0,-1.7321,0;-1,1.7321,0;1,3.4641,0;2.5,2.5981,0;-2,-1.7321,0;-2,0,0;4.5,4.3301,0;3,1.7321,0;.5,0,0;.75,-3.8971,0;-1.25,3.8971,0;2.25,4.7631,0;2.067,-2.3481,0;2.933,-2.8481,0;2.75,-2.1651,0;2.933,-4.0801,0;2.067,-4.5801,0;2.75,-4.7631,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;.933,-2.3481,0;.067,-2.8481,0;0,2.9641,0;0,3.9641,0;3.5,3.8301,0;3.5,4.8301,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;1,3.9641,0;1,2.9641,0;2.067,2.3481,0;2.933,2.8481,0;-2.5,0,0;4.75,3.8971,0;2.75,1.299,0;

Duplicates ChEBI182839

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182839.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182839.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182839.sdf

Formula	C₂₀H₃₂O₄
MW	336.47
InChIKey	GWVCYAYKRPLWGK-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
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	0.86
logP	4.1615
PSA	77.76
MR	100.453
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.17731
PM7_Total_Energy_ev	-4069.7567
PM7_Electronic_Energy_ev	-35095.52242
PM7_Dipole_Debye	2.45791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	0.228
PM7_COSMO_Area_square_ang	360.32
PM7_COSMO_Volue_cubic_ang	462.62
PM7_Electron_Affinity_ev	-0.228
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	9.236
PM7_Global_Hardness_ev	4.618
PM7_Global_Softness_ev	0.21654395842355997
PM7_Chemical_Potential_ev	-4.39
PM7_Electronigativity_ev	4.39
PM7_Back_Donation_Energy_ev	-1.1545
PM7_Electrophilicity_ev	2.086628410567345
OPENEYE_Name	(2~{E},6~{E},10~{Z})-12-hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
SMILES	C(=C(C(=O)O)CCC=C(C)C)CCC(=CCCC(=CCO)CO)C
Canonical_SMILES	OC/C=C(/CC/C=C(/CC/C=C(/C(=O)O)CCC=C(C)C)C)CO
InChI	1/C20H32O4/c1-16(2)7-4-11-19(20(23)24)12-6-9-17(3)8-5-10-18(15-22)13-14-21/h7-8,12-13,21-22H,4-6,9-11,14-15H2,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H32O4/c1-16(2)7-4-11-19(20(23)24)12-6-9-17(3)8-5-10-18(15-22)13-14-21/h7-8,12-13,21-22H,4-6,9-11,14-15H2,1-3H3,(H,23,24)/b17-8+,18-13-,19-12+
AuxInfo	1/1/N:10,11,12,14,15,13,2,3,18,19,17,1,4,16,20,6,7,8,5,9,23,24,21,22/E:(1,2)(23,24)/F:10,11,12,14,15,13,2,3,18,19,17,1,4,16,20,6,7,8,5,9,23,24,22,21/E:(1,2)/rA:56nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;d2;w3;w4;s5;s6;s6;s7;s1;s2;s3;s4;s5s14;s7s13;s8s15;s8;d9;s9;s16;s20;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;/rC:;1,-3.4641,0;-1,3.4641,0;2.5,4.3301,0;-.5,-.866,0;2,-3.4641,0;-1.5,2.5981,0;2,3.4641,0;-1.5,-.866,0;2.5,-2.5981,0;2.5,-4.3301,0;-2.5,2.5981,0;-.5,.866,0;.5,-2.5981,0;0,3.4641,0;3.5,4.3301,0;0,-1.7321,0;-1,1.7321,0;1,3.4641,0;2.5,2.5981,0;-2,-1.7321,0;-2,0,0;4.5,4.3301,0;3,1.7321,0;.5,0,0;.75,-3.8971,0;-1.25,3.8971,0;2.25,4.7631,0;2.067,-2.3481,0;2.933,-2.8481,0;2.75,-2.1651,0;2.933,-4.0801,0;2.067,-4.5801,0;2.75,-4.7631,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;.933,-2.3481,0;.067,-2.8481,0;0,2.9641,0;0,3.9641,0;3.5,3.8301,0;3.5,4.8301,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;1,3.9641,0;1,2.9641,0;2.067,2.3481,0;2.933,2.8481,0;-2.5,0,0;4.75,3.8971,0;2.75,1.299,0;
Duplicates	ChEBI182839
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182839.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182839.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182839.sdf