CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190340 (104413)

Formula C₂₁H₃₆O₂

MW 320.51

InChIKey AESHPAQQBZWZMS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 16

Unbranched_Chain 19

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 6.53

logP 6.5291

PSA 26.3

MR 102.924

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.51804

PM7_Total_Energy_ev -3656.33831

PM7_Electronic_Energy_ev -32170.40201

PM7_Dipole_Debye 1.38653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev 0.939

PM7_COSMO_Area_square_ang 366.2

PM7_COSMO_Volue_cubic_ang 476.97

PM7_Electron_Affinity_ev -0.939

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 10.454

PM7_Global_Hardness_ev 5.227

PM7_Global_Softness_ev 0.1913143294432753

PM7_Chemical_Potential_ev -4.288

PM7_Electronigativity_ev 4.288

PM7_Back_Donation_Energy_ev -1.30675

PM7_Electrophilicity_ev 1.7588429309355271

OPENEYE_Name methyl (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate

SMILES C(=CCC=CCCCCCCCC)CC=CCCCC(=O)OC

Canonical_SMILES CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC

InChI 1/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11,13-14,16-17H,3-9,12,15,18-20H2,1-2H3

InChI_3D 1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11,13-14,16-17H,3-9,12,15,18-20H2,1-2H3/b11-10-,14-13-,17-16-

AuxInfo 1/0/N:8,9,15,18,20,21,19,17,13,6,4,11,2,1,10,3,5,12,16,14,7,22,23/rA:59nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5;s6;s7;s8;s12s14;s13;s15;s17;s18;s19s20;d7;s7s9;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-2.5,6.0622,0;-8,-3.4641,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-2,5.1962,0;-7,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-6,-3.4641,0;-3,-3.4641,0;-5,-3.4641,0;-4,-3.4641,0;-2,6.9282,0;-3.5,6.0622,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.25,7.3612,0;-.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;-1.567,5.4462,0;-2.433,4.9462,0;-7,-3.9641,0;-7,-2.9641,0;-1.933,4.0801,0;-1.067,4.5801,0;-2,-2.9641,0;-2,-3.9641,0;-6,-3.9641,0;-6,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;-4,-2.9641,0;-4,-3.9641,0;

Duplicates ChEBI190340

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190340.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190340.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190340.sdf

Formula	C₂₁H₃₆O₂
MW	320.51
InChIKey	AESHPAQQBZWZMS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	16
Unbranched_Chain	19
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	6.53
logP	6.5291
PSA	26.3
MR	102.924
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.51804
PM7_Total_Energy_ev	-3656.33831
PM7_Electronic_Energy_ev	-32170.40201
PM7_Dipole_Debye	1.38653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	0.939
PM7_COSMO_Area_square_ang	366.2
PM7_COSMO_Volue_cubic_ang	476.97
PM7_Electron_Affinity_ev	-0.939
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	10.454
PM7_Global_Hardness_ev	5.227
PM7_Global_Softness_ev	0.1913143294432753
PM7_Chemical_Potential_ev	-4.288
PM7_Electronigativity_ev	4.288
PM7_Back_Donation_Energy_ev	-1.30675
PM7_Electrophilicity_ev	1.7588429309355271
OPENEYE_Name	methyl (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate
SMILES	C(=CCC=CCCCCCCCC)CC=CCCCC(=O)OC
Canonical_SMILES	CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC
InChI	1/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11,13-14,16-17H,3-9,12,15,18-20H2,1-2H3
InChI_3D	1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11,13-14,16-17H,3-9,12,15,18-20H2,1-2H3/b11-10-,14-13-,17-16-
AuxInfo	1/0/N:8,9,15,18,20,21,19,17,13,6,4,11,2,1,10,3,5,12,16,14,7,22,23/rA:59nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5;s6;s7;s8;s12s14;s13;s15;s17;s18;s19s20;d7;s7s9;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-2.5,6.0622,0;-8,-3.4641,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-2,5.1962,0;-7,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-6,-3.4641,0;-3,-3.4641,0;-5,-3.4641,0;-4,-3.4641,0;-2,6.9282,0;-3.5,6.0622,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.25,7.3612,0;-.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;-1.567,5.4462,0;-2.433,4.9462,0;-7,-3.9641,0;-7,-2.9641,0;-1.933,4.0801,0;-1.067,4.5801,0;-2,-2.9641,0;-2,-3.9641,0;-6,-3.9641,0;-6,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;-4,-2.9641,0;-4,-3.9641,0;
Duplicates	ChEBI190340
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190340.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190340.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190340.sdf