CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188020_s0 (102380)

Formula C₂₃H₄₂O₂

MW 350.58

InChIKey GAAXOKKROCNDSI-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 17

Unbranched_Chain 9

Chiral_Centers 2

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 6.97

logP 7.4027

PSA 37.3

MR 113.499

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.92824

PM7_Total_Energy_ev -3984.36336

PM7_Electronic_Energy_ev -38174.65059

PM7_Dipole_Debye 1.45642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev 0.822

PM7_COSMO_Area_square_ang 394.73

PM7_COSMO_Volue_cubic_ang 538.72

PM7_Electron_Affinity_ev -0.822

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 10.352

PM7_Global_Hardness_ev 5.176

PM7_Global_Softness_ev 0.19319938176197837

PM7_Chemical_Potential_ev -4.354

PM7_Electronigativity_ev 4.354

PM7_Back_Donation_Energy_ev -1.294

PM7_Electrophilicity_ev 1.8312708655332304

OPENEYE_Name (5~{Z},9~{Z},11~{R},15~{R})-11,15,19-trimethylicosa-5,9-dienoic acid

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

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

InChI 1/C23H42O2/c1-20(2)14-12-16-22(4)18-13-17-21(3)15-10-8-6-5-7-9-11-19-23(24)25/h5,7,10,15,20-22H,6,8-9,11-14,16-19H2,1-4H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H42O2/c1-20(2)14-12-16-22(4)18-13-17-21(3)15-10-8-6-5-7-9-11-19-23(24)25/h5,7,10,15,20-22H,6,8-9,11-14,16-19H2,1-4H3,(H,24,25)/b7-5-,15-10-/t21-,22+/m0/s1

AuxInfo 1/1/N:7,8,6,9,1,10,2,11,12,3,14,16,15,19,4,20,17,18,13,22,21,23,5,24,25/E:(1,2)(24,25)/F:7,8,6,9,1,10,2,11,12,3,14,16,15,19,4,20,17,18,13,22,21,23,5,25,24/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;s1;s3s10;s2;s5;s12s13;;;s15;s15;s16;s16;s4s6s17;s7s8s19;s9s18s20;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;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;s22;s23;s25;/rC:;-.5,-.866,0;-1.5,2.5981,0;-2.5,2.5981,0;1.5,-4.3301,0;-3.866,2.9641,0;3.4282,8.3301,0;4.7942,7.9641,0;.9641,4.5981,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;-1.2679,4.4641,0;2.1962,6.4641,0;-2.134,3.9641,0;-.4019,4.9641,0;3.0622,6.9641,0;1.3301,5.9641,0;-3,3.4641,0;3.9282,7.4641,0;.4641,5.4641,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-1,-.866,0;-1.25,3.0311,0;-2.75,2.1651,0;-3.616,2.5311,0;-4.116,3.3971,0;-4.299,2.7141,0;2.9952,8.0801,0;3.8612,8.5801,0;3.1782,8.7631,0;4.5442,8.3971,0;5.0442,7.5311,0;5.2272,8.2141,0;1.3971,4.8481,0;1.2141,4.1651,0;.5311,4.3481,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;-1.5179,4.8971,0;-1.0179,4.0311,0;2.4462,6.0311,0;1.9462,6.8971,0;-1.884,3.5311,0;-2.384,4.3971,0;-.6519,5.3971,0;-.1519,4.5311,0;2.8122,7.3971,0;3.3122,6.5311,0;1.5801,5.5311,0;1.0801,6.3971,0;-3.25,3.8971,0;4.1782,7.0311,0;.2141,5.8971,0;2.75,-4.7631,0;

Duplicates ChEBI188020_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188020_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188020_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188020_s0.sdf

Formula	C₂₃H₄₂O₂
MW	350.58
InChIKey	GAAXOKKROCNDSI-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	17
Unbranched_Chain	9
Chiral_Centers	2
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	6.97
logP	7.4027
PSA	37.3
MR	113.499
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.92824
PM7_Total_Energy_ev	-3984.36336
PM7_Electronic_Energy_ev	-38174.65059
PM7_Dipole_Debye	1.45642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	0.822
PM7_COSMO_Area_square_ang	394.73
PM7_COSMO_Volue_cubic_ang	538.72
PM7_Electron_Affinity_ev	-0.822
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	10.352
PM7_Global_Hardness_ev	5.176
PM7_Global_Softness_ev	0.19319938176197837
PM7_Chemical_Potential_ev	-4.354
PM7_Electronigativity_ev	4.354
PM7_Back_Donation_Energy_ev	-1.294
PM7_Electrophilicity_ev	1.8312708655332304
OPENEYE_Name	(5~{Z},9~{Z},11~{R},15~{R})-11,15,19-trimethylicosa-5,9-dienoic acid
SMILES	C(=CCCCC(=O)O)CCC=CC(C)CCCC(C)CCCC(C)C
Canonical_SMILES	C[C@H](CCC[C@@H](CCCC(C)C)C)/C=CCC/C=CCCCC(=O)O
InChI	1/C23H42O2/c1-20(2)14-12-16-22(4)18-13-17-21(3)15-10-8-6-5-7-9-11-19-23(24)25/h5,7,10,15,20-22H,6,8-9,11-14,16-19H2,1-4H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H42O2/c1-20(2)14-12-16-22(4)18-13-17-21(3)15-10-8-6-5-7-9-11-19-23(24)25/h5,7,10,15,20-22H,6,8-9,11-14,16-19H2,1-4H3,(H,24,25)/b7-5-,15-10-/t21-,22+/m0/s1
AuxInfo	1/1/N:7,8,6,9,1,10,2,11,12,3,14,16,15,19,4,20,17,18,13,22,21,23,5,24,25/E:(1,2)(24,25)/F:7,8,6,9,1,10,2,11,12,3,14,16,15,19,4,20,17,18,13,22,21,23,5,25,24/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;s1;s3s10;s2;s5;s12s13;;;s15;s15;s16;s16;s4s6s17;s7s8s19;s9s18s20;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;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;s22;s23;s25;/rC:;-.5,-.866,0;-1.5,2.5981,0;-2.5,2.5981,0;1.5,-4.3301,0;-3.866,2.9641,0;3.4282,8.3301,0;4.7942,7.9641,0;.9641,4.5981,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;-1.2679,4.4641,0;2.1962,6.4641,0;-2.134,3.9641,0;-.4019,4.9641,0;3.0622,6.9641,0;1.3301,5.9641,0;-3,3.4641,0;3.9282,7.4641,0;.4641,5.4641,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-1,-.866,0;-1.25,3.0311,0;-2.75,2.1651,0;-3.616,2.5311,0;-4.116,3.3971,0;-4.299,2.7141,0;2.9952,8.0801,0;3.8612,8.5801,0;3.1782,8.7631,0;4.5442,8.3971,0;5.0442,7.5311,0;5.2272,8.2141,0;1.3971,4.8481,0;1.2141,4.1651,0;.5311,4.3481,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;-1.5179,4.8971,0;-1.0179,4.0311,0;2.4462,6.0311,0;1.9462,6.8971,0;-1.884,3.5311,0;-2.384,4.3971,0;-.6519,5.3971,0;-.1519,4.5311,0;2.8122,7.3971,0;3.3122,6.5311,0;1.5801,5.5311,0;1.0801,6.3971,0;-3.25,3.8971,0;4.1782,7.0311,0;.2141,5.8971,0;2.75,-4.7631,0;
Duplicates	ChEBI188020_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188020_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188020_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188020_s0.sdf