CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193239_s0 (106605)

Formula C₂₁H₃₈O₂

MW 322.53

InChIKey YVHOHNBOYSRAMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 17

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.44

logP 6.1399

PSA 37.3

MR 103.475

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.24179

PM7_Total_Energy_ev -3684.11136

PM7_Electronic_Energy_ev -27403.62472

PM7_Dipole_Debye 4.51681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 453.11

PM7_COSMO_Volue_cubic_ang 473.38

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 9.009

PM7_Global_Hardness_ev 4.5045

PM7_Global_Softness_ev 0.22200022200022201

PM7_Chemical_Potential_ev -5.1875

PM7_Electronigativity_ev 5.1875

PM7_Back_Donation_Energy_ev -1.126125

PM7_Electrophilicity_ev 2.987030330780331

OPENEYE_Name (6~{S},7~{E},9~{E})-6-hydroxyhenicosa-7,9-dien-11-one

SMILES C(=CC(=O)CCCCCCCCCC)C=CC(CCCCC)O

Canonical_SMILES CCCCCCCCCCC(=O)/C=C/C=C/[C@H](CCCCC)O

InChI 1/C21H38O2/c1-3-5-7-8-9-10-11-13-17-21(23)19-15-14-18-20(22)16-12-6-4-2/h14-15,18-20,22H,3-13,16-17H2,1-2H3

InChI_3D 1S/C21H38O2/c1-3-5-7-8-9-10-11-13-17-21(23)19-15-14-18-20(22)16-12-6-4-2/h14-15,18-20,22H,3-13,16-17H2,1-2H3/b18-14+,19-15+/t20-/m0/s1

AuxInfo 1/0/N:6,7,9,10,12,13,15,17,18,16,14,19,11,3,1,20,8,4,2,21,5,23,22/rA:61cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;;s5;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16s17;s13;s19;s4s20;d5;s21;s1;s2;s3;s4;s6;s6;s6;s7;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;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;-8.2942,1.9019,0;-4.5,6.0622,0;-.5,-2.5981,0;-7.4282,1.4019,0;-4,5.1962,0;-1.366,-2.0981,0;-6.5622,.9019,0;-3.5,4.3301,0;-2.2321,-1.5981,0;-5.6962,.4019,0;-3.0981,-1.0981,0;-4.8301,-.0981,0;-3.9641,-.5981,0;-3,3.4641,0;-2.5,2.5981,0;-2,1.7321,0;1,-1.7321,0;-1.134,2.2321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;-8.5442,1.4689,0;-8.0442,2.3349,0;-8.7272,2.1519,0;-4.067,6.3122,0;-4.933,5.8122,0;-4.75,6.4952,0;-.75,-3.0311,0;-.067,-2.8481,0;-7.1782,1.8349,0;-7.6782,.9689,0;-4.433,4.9462,0;-3.567,5.4462,0;-1.616,-2.5311,0;-1.116,-1.6651,0;-6.3122,1.3349,0;-6.8122,.4689,0;-3.933,4.0801,0;-3.067,4.5801,0;-2.4821,-2.0311,0;-1.9821,-1.1651,0;-5.4462,.8349,0;-5.9462,-.0311,0;-3.3481,-1.5311,0;-2.8481,-.6651,0;-4.5801,.3349,0;-5.0801,-.5311,0;-4.2141,-1.0311,0;-3.7141,-.1651,0;-3.433,3.2141,0;-2.567,3.7141,0;-2.933,2.3481,0;-2.067,2.8481,0;-2.433,1.4821,0;-1.134,2.7321,0;

Duplicates ChEBI193239_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193239_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193239_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193239_s0.sdf

Formula	C₂₁H₃₈O₂
MW	322.53
InChIKey	YVHOHNBOYSRAMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	17
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.44
logP	6.1399
PSA	37.3
MR	103.475
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.24179
PM7_Total_Energy_ev	-3684.11136
PM7_Electronic_Energy_ev	-27403.62472
PM7_Dipole_Debye	4.51681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	453.11
PM7_COSMO_Volue_cubic_ang	473.38
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	9.009
PM7_Global_Hardness_ev	4.5045
PM7_Global_Softness_ev	0.22200022200022201
PM7_Chemical_Potential_ev	-5.1875
PM7_Electronigativity_ev	5.1875
PM7_Back_Donation_Energy_ev	-1.126125
PM7_Electrophilicity_ev	2.987030330780331
OPENEYE_Name	(6~{S},7~{E},9~{E})-6-hydroxyhenicosa-7,9-dien-11-one
SMILES	C(=CC(=O)CCCCCCCCCC)C=CC(CCCCC)O
Canonical_SMILES	CCCCCCCCCCC(=O)/C=C/C=C/[C@H](CCCCC)O
InChI	1/C21H38O2/c1-3-5-7-8-9-10-11-13-17-21(23)19-15-14-18-20(22)16-12-6-4-2/h14-15,18-20,22H,3-13,16-17H2,1-2H3
InChI_3D	1S/C21H38O2/c1-3-5-7-8-9-10-11-13-17-21(23)19-15-14-18-20(22)16-12-6-4-2/h14-15,18-20,22H,3-13,16-17H2,1-2H3/b18-14+,19-15+/t20-/m0/s1
AuxInfo	1/0/N:6,7,9,10,12,13,15,17,18,16,14,19,11,3,1,20,8,4,2,21,5,23,22/rA:61cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;;s5;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16s17;s13;s19;s4s20;d5;s21;s1;s2;s3;s4;s6;s6;s6;s7;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;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;-8.2942,1.9019,0;-4.5,6.0622,0;-.5,-2.5981,0;-7.4282,1.4019,0;-4,5.1962,0;-1.366,-2.0981,0;-6.5622,.9019,0;-3.5,4.3301,0;-2.2321,-1.5981,0;-5.6962,.4019,0;-3.0981,-1.0981,0;-4.8301,-.0981,0;-3.9641,-.5981,0;-3,3.4641,0;-2.5,2.5981,0;-2,1.7321,0;1,-1.7321,0;-1.134,2.2321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;-8.5442,1.4689,0;-8.0442,2.3349,0;-8.7272,2.1519,0;-4.067,6.3122,0;-4.933,5.8122,0;-4.75,6.4952,0;-.75,-3.0311,0;-.067,-2.8481,0;-7.1782,1.8349,0;-7.6782,.9689,0;-4.433,4.9462,0;-3.567,5.4462,0;-1.616,-2.5311,0;-1.116,-1.6651,0;-6.3122,1.3349,0;-6.8122,.4689,0;-3.933,4.0801,0;-3.067,4.5801,0;-2.4821,-2.0311,0;-1.9821,-1.1651,0;-5.4462,.8349,0;-5.9462,-.0311,0;-3.3481,-1.5311,0;-2.8481,-.6651,0;-4.5801,.3349,0;-5.0801,-.5311,0;-4.2141,-1.0311,0;-3.7141,-.1651,0;-3.433,3.2141,0;-2.567,3.7141,0;-2.933,2.3481,0;-2.067,2.8481,0;-2.433,1.4821,0;-1.134,2.7321,0;
Duplicates	ChEBI193239_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193239_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193239_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193239_s0.sdf