CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187946 (102312)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey XQIKRXUJLGQAKM-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 7

Chiral_Centers 1

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 0

XLogP3 0

XLogP 4.53

logP 5.9285

PSA 37.3

MR 98.1298

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.90017

PM7_Total_Energy_ev -3479.40104

PM7_Electronic_Energy_ev -28908.4105

PM7_Dipole_Debye 2.25575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -0.112

PM7_COSMO_Area_square_ang 358.67

PM7_COSMO_Volue_cubic_ang 455.77

PM7_Electron_Affinity_ev 0.112

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 8.624

PM7_Global_Hardness_ev 4.312

PM7_Global_Softness_ev 0.23191094619666047

PM7_Chemical_Potential_ev -4.424

PM7_Electronigativity_ev 4.424

PM7_Back_Donation_Energy_ev -1.078

PM7_Electrophilicity_ev 2.2694545454545456

OPENEYE_Name (2~{E},5~{R},10~{E},12~{E})-3,5,15-trimethyl-7-methylene-hexadeca-2,10,12-trienoic acid

SMILES C=C(CCC=CC=CCC(C)C)CC(C)CC(=CC(=O)O)C

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

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

InChI_3D 1S/C20H32O2/c1-16(2)11-9-7-6-8-10-12-17(3)13-18(4)14-19(5)15-20(21)22/h6-9,15-16,18H,3,10-14H2,1-2,4-5H3,(H,21,22)/b8-6+,9-7+,19-15+/t18-/m1/s1

AuxInfo 1/1/N:11,12,1,13,10,2,3,5,6,14,15,16,17,18,4,19,7,20,8,9,21,22/E:(1,2)(21,22)/F:11,12,1,13,10,2,3,5,6,14,15,16,17,18,4,19,7,20,8,9,22,21/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;w2;w3;d1;w4;s4;s8;;;;s5;s6;s7s14;s7;s8;s11s12s15;s13s17s18;d9;s9;s1;s1;s2;s3;s4;s5;s6;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:;2,3.4641,0;2.5,4.3301,0;2.5,-4.3301,0;2.5,2.5981,0;2,5.1962,0;1,0,0;3,-3.4641,0;1.5,-4.3301,0;4,-3.4641,0;0,4.1962,0;-1,5.1962,0;2.866,-1.2321,0;2,1.7321,0;1,5.1962,0;1.5,.866,0;1.5,-.866,0;2.5,-2.5981,0;0,5.1962,0;2,-1.7321,0;1,-3.4641,0;1,-5.1962,0;-.25,-.433,0;-.25,.433,0;1.5,3.4641,0;3,4.3301,0;2.75,-4.7631,0;3,2.5981,0;2.25,5.6292,0;4,-3.9641,0;4,-2.9641,0;4.5,-3.4641,0;.5,4.1962,0;-.5,4.1962,0;0,3.6962,0;-1,4.6962,0;-1,5.6962,0;-1.5,5.1962,0;3.116,-1.6651,0;2.616,-.799,0;3.299,-.9821,0;2.433,1.4821,0;1.567,1.9821,0;1,4.6962,0;1,5.6962,0;1.067,1.116,0;1.933,.616,0;1.067,-1.116,0;1.933,-.616,0;2.933,-2.3481,0;2.067,-2.8481,0;0,5.6962,0;1.567,-1.9821,0;.5,-5.1962,0;

Duplicates ChEBI187946

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187946.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187946.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187946.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	XQIKRXUJLGQAKM-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	7
Chiral_Centers	1
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	0
XLogP3	0
XLogP	4.53
logP	5.9285
PSA	37.3
MR	98.1298
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.90017
PM7_Total_Energy_ev	-3479.40104
PM7_Electronic_Energy_ev	-28908.4105
PM7_Dipole_Debye	2.25575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-0.112
PM7_COSMO_Area_square_ang	358.67
PM7_COSMO_Volue_cubic_ang	455.77
PM7_Electron_Affinity_ev	0.112
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	8.624
PM7_Global_Hardness_ev	4.312
PM7_Global_Softness_ev	0.23191094619666047
PM7_Chemical_Potential_ev	-4.424
PM7_Electronigativity_ev	4.424
PM7_Back_Donation_Energy_ev	-1.078
PM7_Electrophilicity_ev	2.2694545454545456
OPENEYE_Name	(2~{E},5~{R},10~{E},12~{E})-3,5,15-trimethyl-7-methylene-hexadeca-2,10,12-trienoic acid
SMILES	C=C(CCC=CC=CCC(C)C)CC(C)CC(=CC(=O)O)C
Canonical_SMILES	C[C@@H](C/C(=C/C(=O)O)/C)CC(=C)CC/C=C/C=C/CC(C)C
InChI	1/C20H32O2/c1-16(2)11-9-7-6-8-10-12-17(3)13-18(4)14-19(5)15-20(21)22/h6-9,15-16,18H,3,10-14H2,1-2,4-5H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H32O2/c1-16(2)11-9-7-6-8-10-12-17(3)13-18(4)14-19(5)15-20(21)22/h6-9,15-16,18H,3,10-14H2,1-2,4-5H3,(H,21,22)/b8-6+,9-7+,19-15+/t18-/m1/s1
AuxInfo	1/1/N:11,12,1,13,10,2,3,5,6,14,15,16,17,18,4,19,7,20,8,9,21,22/E:(1,2)(21,22)/F:11,12,1,13,10,2,3,5,6,14,15,16,17,18,4,19,7,20,8,9,22,21/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;w2;w3;d1;w4;s4;s8;;;;s5;s6;s7s14;s7;s8;s11s12s15;s13s17s18;d9;s9;s1;s1;s2;s3;s4;s5;s6;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:;2,3.4641,0;2.5,4.3301,0;2.5,-4.3301,0;2.5,2.5981,0;2,5.1962,0;1,0,0;3,-3.4641,0;1.5,-4.3301,0;4,-3.4641,0;0,4.1962,0;-1,5.1962,0;2.866,-1.2321,0;2,1.7321,0;1,5.1962,0;1.5,.866,0;1.5,-.866,0;2.5,-2.5981,0;0,5.1962,0;2,-1.7321,0;1,-3.4641,0;1,-5.1962,0;-.25,-.433,0;-.25,.433,0;1.5,3.4641,0;3,4.3301,0;2.75,-4.7631,0;3,2.5981,0;2.25,5.6292,0;4,-3.9641,0;4,-2.9641,0;4.5,-3.4641,0;.5,4.1962,0;-.5,4.1962,0;0,3.6962,0;-1,4.6962,0;-1,5.6962,0;-1.5,5.1962,0;3.116,-1.6651,0;2.616,-.799,0;3.299,-.9821,0;2.433,1.4821,0;1.567,1.9821,0;1,4.6962,0;1,5.6962,0;1.067,1.116,0;1.933,.616,0;1.067,-1.116,0;1.933,-.616,0;2.933,-2.3481,0;2.067,-2.8481,0;0,5.6962,0;1.567,-1.9821,0;.5,-5.1962,0;
Duplicates	ChEBI187946
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187946.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187946.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187946.sdf