CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184176_s0 (98905)

Formula C₂₁H₄₀O₂

MW 324.55

InChIKey QWGQAJUZRWMSJR-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 18

Unbranched_Chain 16

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 1

XLogP3 0

XLogP 7.52

logP 7.1347

PSA 37.3

MR 104.359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.80397

PM7_Total_Energy_ev -3712.23961

PM7_Electronic_Energy_ev -32409.48328

PM7_Dipole_Debye 1.70831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.69

PM7_LUMO_Energy_ev 0.906

PM7_COSMO_Area_square_ang 406.44

PM7_COSMO_Volue_cubic_ang 498.49

PM7_Electron_Affinity_ev -0.906

PM7_Ionization_Energy_ev 9.69

PM7_Energy_Gap_ev 10.596

PM7_Global_Hardness_ev 5.298

PM7_Global_Softness_ev 0.1887504718761797

PM7_Chemical_Potential_ev -4.392

PM7_Electronigativity_ev 4.392

PM7_Back_Donation_Energy_ev -1.3245

PM7_Electrophilicity_ev 1.820466591166478

OPENEYE_Name (~{Z},2~{R})-2-propyloctadec-9-enoic acid

SMILES C(=CCCCCCCC(C(=O)O)CCC)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCC[C@H](C(=O)O)CCC

InChI 1/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18-4-2)21(22)23/h11-12,20H,3-10,13-19H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18-4-2)21(22)23/h11-12,20H,3-10,13-19H2,1-2H3,(H,22,23)/b12-11-/t20-/m1/s1

AuxInfo 1/1/N:4,5,8,9,12,15,16,13,10,6,1,2,7,11,14,17,18,19,20,21,3,22,23/E:(22,23)/F:4,5,8,9,12,15,16,13,10,6,1,2,7,11,14,17,18,19,20,21,3,23,22/rA:63cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s5;s6;s7;s8;s10;s11;s12;s13s15;s14;s17;s9;s18;s3s19s20;d3;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;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;s23;/rC:;-.5,-.866,0;3.866,-6.4282,0;-4,6.9282,0;4.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;4,-8.6603,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;3.5,-7.7942,0;2.5,-6.0622,0;3,-6.9282,0;4.732,-6.9282,0;3.866,-5.4282,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;3.067,-8.0442,0;3.933,-7.5442,0;2.933,-5.8122,0;2.067,-6.3122,0;2.567,-7.1782,0;4.299,-5.1782,0;

Duplicates ChEBI184176_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184176_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184176_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184176_s0.sdf

Formula	C₂₁H₄₀O₂
MW	324.55
InChIKey	QWGQAJUZRWMSJR-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	18
Unbranched_Chain	16
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	1
XLogP3	0
XLogP	7.52
logP	7.1347
PSA	37.3
MR	104.359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.80397
PM7_Total_Energy_ev	-3712.23961
PM7_Electronic_Energy_ev	-32409.48328
PM7_Dipole_Debye	1.70831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.69
PM7_LUMO_Energy_ev	0.906
PM7_COSMO_Area_square_ang	406.44
PM7_COSMO_Volue_cubic_ang	498.49
PM7_Electron_Affinity_ev	-0.906
PM7_Ionization_Energy_ev	9.69
PM7_Energy_Gap_ev	10.596
PM7_Global_Hardness_ev	5.298
PM7_Global_Softness_ev	0.1887504718761797
PM7_Chemical_Potential_ev	-4.392
PM7_Electronigativity_ev	4.392
PM7_Back_Donation_Energy_ev	-1.3245
PM7_Electrophilicity_ev	1.820466591166478
OPENEYE_Name	(~{Z},2~{R})-2-propyloctadec-9-enoic acid
SMILES	C(=CCCCCCCC(C(=O)O)CCC)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCC[C@H](C(=O)O)CCC
InChI	1/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18-4-2)21(22)23/h11-12,20H,3-10,13-19H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18-4-2)21(22)23/h11-12,20H,3-10,13-19H2,1-2H3,(H,22,23)/b12-11-/t20-/m1/s1
AuxInfo	1/1/N:4,5,8,9,12,15,16,13,10,6,1,2,7,11,14,17,18,19,20,21,3,22,23/E:(22,23)/F:4,5,8,9,12,15,16,13,10,6,1,2,7,11,14,17,18,19,20,21,3,23,22/rA:63cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s5;s6;s7;s8;s10;s11;s12;s13s15;s14;s17;s9;s18;s3s19s20;d3;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;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;s23;/rC:;-.5,-.866,0;3.866,-6.4282,0;-4,6.9282,0;4.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;4,-8.6603,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;3.5,-7.7942,0;2.5,-6.0622,0;3,-6.9282,0;4.732,-6.9282,0;3.866,-5.4282,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;3.067,-8.0442,0;3.933,-7.5442,0;2.933,-5.8122,0;2.067,-6.3122,0;2.567,-7.1782,0;4.299,-5.1782,0;
Duplicates	ChEBI184176_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184176_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184176_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184176_s0.sdf