CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187958 (102323)

Formula C₂₄H₄₂O₂

MW 362.59

InChIKey FRYDRWKXCKGLSO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 18

Unbranched_Chain 21

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.85

logP 7.5553

PSA 26.3

MR 117.345

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.53948

PM7_Total_Energy_ev -4106.36431

PM7_Electronic_Energy_ev -33713.66501

PM7_Dipole_Debye 2.22665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev 1.006

PM7_COSMO_Area_square_ang 476.21

PM7_COSMO_Volue_cubic_ang 543.62

PM7_Electron_Affinity_ev -1.006

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 10.646

PM7_Global_Hardness_ev 5.323

PM7_Global_Softness_ev 0.187863986473793

PM7_Chemical_Potential_ev -4.317

PM7_Electronigativity_ev 4.317

PM7_Back_Donation_Energy_ev -1.33075

PM7_Electrophilicity_ev 1.7505625587074958

OPENEYE_Name [(11~{Z},14~{Z},17~{Z})-icosa-11,14,17-trienyl] 2-methylpropanoate

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

Canonical_SMILES CC/C=CC/C=CC/C=CCCCCCCCCCCOC(=O)C(C)C

InChI 1/C24H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-24(25)23(2)3/h5-6,8-9,11-12,23H,4,7,10,13-22H2,1-3H3

InChI_3D 1S/C24H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-24(25)23(2)3/h5-6,8-9,11-12,23H,4,7,10,13-22H2,1-3H3/b6-5-,9-8-,12-11-

AuxInfo 1/0/N:8,9,10,13,5,3,11,1,2,12,4,6,14,15,16,17,18,19,20,21,22,23,24,7,25,26/E:(2,3)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5s8;s6;s14;s15;s16;s17;s18;s19;s20;s21;s22;s7s9s10;d7;s7s23;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-11.5,-4.3301,0;-1.5,4.3301,0;-12.5,-5.3301,0;-12.5,-3.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-2,-3.4641,0;-3,-3.4641,0;-4,-3.4641,0;-5,-3.4641,0;-6,-3.4641,0;-7,-3.4641,0;-8,-3.4641,0;-9,-3.4641,0;-10,-3.4641,0;-12.5,-4.3301,0;-11,-5.1962,0;-11,-3.4641,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12,-5.3301,0;-13,-5.3301,0;-12.5,-5.8301,0;-13,-3.3301,0;-12,-3.3301,0;-12.5,-2.8301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-2,-2.9641,0;-2,-3.9641,0;-3,-2.9641,0;-3,-3.9641,0;-4,-2.9641,0;-4,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;-6,-3.9641,0;-6,-2.9641,0;-7,-3.9641,0;-7,-2.9641,0;-8,-3.9641,0;-8,-2.9641,0;-9,-3.9641,0;-9,-2.9641,0;-10,-3.9641,0;-10,-2.9641,0;-13,-4.3301,0;

Duplicates ChEBI187958

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187958.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187958.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187958.sdf

Formula	C₂₄H₄₂O₂
MW	362.59
InChIKey	FRYDRWKXCKGLSO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	18
Unbranched_Chain	21
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.85
logP	7.5553
PSA	26.3
MR	117.345
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.53948
PM7_Total_Energy_ev	-4106.36431
PM7_Electronic_Energy_ev	-33713.66501
PM7_Dipole_Debye	2.22665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	1.006
PM7_COSMO_Area_square_ang	476.21
PM7_COSMO_Volue_cubic_ang	543.62
PM7_Electron_Affinity_ev	-1.006
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	10.646
PM7_Global_Hardness_ev	5.323
PM7_Global_Softness_ev	0.187863986473793
PM7_Chemical_Potential_ev	-4.317
PM7_Electronigativity_ev	4.317
PM7_Back_Donation_Energy_ev	-1.33075
PM7_Electrophilicity_ev	1.7505625587074958
OPENEYE_Name	[(11~{Z},14~{Z},17~{Z})-icosa-11,14,17-trienyl] 2-methylpropanoate
SMILES	C(=CCC=CCCCCCCCCCCOC(=O)C(C)C)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCCCCOC(=O)C(C)C
InChI	1/C24H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-24(25)23(2)3/h5-6,8-9,11-12,23H,4,7,10,13-22H2,1-3H3
InChI_3D	1S/C24H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-24(25)23(2)3/h5-6,8-9,11-12,23H,4,7,10,13-22H2,1-3H3/b6-5-,9-8-,12-11-
AuxInfo	1/0/N:8,9,10,13,5,3,11,1,2,12,4,6,14,15,16,17,18,19,20,21,22,23,24,7,25,26/E:(2,3)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5s8;s6;s14;s15;s16;s17;s18;s19;s20;s21;s22;s7s9s10;d7;s7s23;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-11.5,-4.3301,0;-1.5,4.3301,0;-12.5,-5.3301,0;-12.5,-3.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-2,-3.4641,0;-3,-3.4641,0;-4,-3.4641,0;-5,-3.4641,0;-6,-3.4641,0;-7,-3.4641,0;-8,-3.4641,0;-9,-3.4641,0;-10,-3.4641,0;-12.5,-4.3301,0;-11,-5.1962,0;-11,-3.4641,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12,-5.3301,0;-13,-5.3301,0;-12.5,-5.8301,0;-13,-3.3301,0;-12,-3.3301,0;-12.5,-2.8301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-2,-2.9641,0;-2,-3.9641,0;-3,-2.9641,0;-3,-3.9641,0;-4,-2.9641,0;-4,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;-6,-3.9641,0;-6,-2.9641,0;-7,-3.9641,0;-7,-2.9641,0;-8,-3.9641,0;-8,-2.9641,0;-9,-3.9641,0;-9,-2.9641,0;-10,-3.9641,0;-10,-2.9641,0;-13,-4.3301,0;
Duplicates	ChEBI187958
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187958.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187958.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187958.sdf