CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182577 (97629)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey USXGDFAHMRCBBX-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 5.1891

PSA 57.53

MR 99.2916

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.15524

PM7_Total_Energy_ev -3774.64023

PM7_Electronic_Energy_ev -31374.57324

PM7_Dipole_Debye 3.16321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.049

PM7_LUMO_Energy_ev 0.34

PM7_COSMO_Area_square_ang 363.84

PM7_COSMO_Volue_cubic_ang 461.2

PM7_Electron_Affinity_ev -0.34

PM7_Ionization_Energy_ev 9.049

PM7_Energy_Gap_ev 9.389

PM7_Global_Hardness_ev 4.6945

PM7_Global_Softness_ev 0.2130152305889871

PM7_Chemical_Potential_ev -4.3545

PM7_Electronigativity_ev 4.3545

PM7_Back_Donation_Energy_ev -1.173625

PM7_Electrophilicity_ev 2.0195622803280435

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

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

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

InChI 1/C20H32O3/c1-16(2)8-5-12-19(20(22)23)13-7-11-17(3)9-6-10-18(4)14-15-21/h8-9,13-14,21H,5-7,10-12,15H2,1-4H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H32O3/c1-16(2)8-5-12-19(20(22)23)13-7-11-17(3)9-6-10-18(4)14-15-21/h8-9,13-14,21H,5-7,10-12,15H2,1-4H3,(H,22,23)/b17-9+,18-14+,19-13-

AuxInfo 1/1/N:10,11,12,13,15,16,14,2,3,20,19,18,1,4,17,6,7,8,5,9,23,21,22/E:(1,2)(22,23)/F:10,11,12,13,15,16,14,2,3,20,19,18,1,4,17,6,7,8,5,9,23,22,21/E:(1,2)/rA:55nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;d2;w3;w4;s5;s6;s6;s7;s8;s1;s2;s3;s4;s5s15;s7s14;s8s16;d9;s9;s17;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:;1,-3.4641,0;-2.5,2.5981,0;-3.5,6.0622,0;-.5,-.866,0;2,-3.4641,0;-1.5,2.5981,0;-4,5.1962,0;-1.5,-.866,0;2.5,-2.5981,0;2.5,-4.3301,0;-1,3.4641,0;-5,5.1962,0;-.5,.866,0;.5,-2.5981,0;-3,3.4641,0;-2.5,6.0622,0;0,-1.7321,0;-1,1.7321,0;-3.5,4.3301,0;-2,-1.7321,0;-2,0,0;-1.5,6.0622,0;.5,0,0;.75,-3.8971,0;-2.75,2.1651,0;-3.75,6.4952,0;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;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-.067,1.116,0;-.933,.616,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,3.7141,0;-3.433,3.2141,0;-2.5,5.5622,0;-2.5,6.5622,0;-.433,-1.9821,0;.433,-1.4821,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;-2.5,0,0;-1.25,5.6292,0;

Duplicates ChEBI182577

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182577.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182577.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182577.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	USXGDFAHMRCBBX-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	5.1891
PSA	57.53
MR	99.2916
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.15524
PM7_Total_Energy_ev	-3774.64023
PM7_Electronic_Energy_ev	-31374.57324
PM7_Dipole_Debye	3.16321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.049
PM7_LUMO_Energy_ev	0.34
PM7_COSMO_Area_square_ang	363.84
PM7_COSMO_Volue_cubic_ang	461.2
PM7_Electron_Affinity_ev	-0.34
PM7_Ionization_Energy_ev	9.049
PM7_Energy_Gap_ev	9.389
PM7_Global_Hardness_ev	4.6945
PM7_Global_Softness_ev	0.2130152305889871
PM7_Chemical_Potential_ev	-4.3545
PM7_Electronigativity_ev	4.3545
PM7_Back_Donation_Energy_ev	-1.173625
PM7_Electrophilicity_ev	2.0195622803280435
OPENEYE_Name	(2~{Z},6~{E},10~{E})-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
SMILES	C(=C(C(=O)O)CCC=C(C)C)CCC(=CCCC(=CCO)C)C
Canonical_SMILES	OC/C=C(/CC/C=C(/CC/C=C(C(=O)O)/CCC=C(C)C)C)C
InChI	1/C20H32O3/c1-16(2)8-5-12-19(20(22)23)13-7-11-17(3)9-6-10-18(4)14-15-21/h8-9,13-14,21H,5-7,10-12,15H2,1-4H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H32O3/c1-16(2)8-5-12-19(20(22)23)13-7-11-17(3)9-6-10-18(4)14-15-21/h8-9,13-14,21H,5-7,10-12,15H2,1-4H3,(H,22,23)/b17-9+,18-14+,19-13-
AuxInfo	1/1/N:10,11,12,13,15,16,14,2,3,20,19,18,1,4,17,6,7,8,5,9,23,21,22/E:(1,2)(22,23)/F:10,11,12,13,15,16,14,2,3,20,19,18,1,4,17,6,7,8,5,9,23,22,21/E:(1,2)/rA:55nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;d2;w3;w4;s5;s6;s6;s7;s8;s1;s2;s3;s4;s5s15;s7s14;s8s16;d9;s9;s17;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:;1,-3.4641,0;-2.5,2.5981,0;-3.5,6.0622,0;-.5,-.866,0;2,-3.4641,0;-1.5,2.5981,0;-4,5.1962,0;-1.5,-.866,0;2.5,-2.5981,0;2.5,-4.3301,0;-1,3.4641,0;-5,5.1962,0;-.5,.866,0;.5,-2.5981,0;-3,3.4641,0;-2.5,6.0622,0;0,-1.7321,0;-1,1.7321,0;-3.5,4.3301,0;-2,-1.7321,0;-2,0,0;-1.5,6.0622,0;.5,0,0;.75,-3.8971,0;-2.75,2.1651,0;-3.75,6.4952,0;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;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-.067,1.116,0;-.933,.616,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,3.7141,0;-3.433,3.2141,0;-2.5,5.5622,0;-2.5,6.5622,0;-.433,-1.9821,0;.433,-1.4821,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;-2.5,0,0;-1.25,5.6292,0;
Duplicates	ChEBI182577
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182577.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182577.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182577.sdf