CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195567_s0 (108601)

Formula C₂₀H₄₀O₃

MW 328.53

InChIKey XNLLZTFHLRSAPS-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 20

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.8

logP 6.0835

PSA 57.53

MR 101.188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.31281

PM7_Total_Energy_ev -3885.31766

PM7_Electronic_Energy_ev -28877.19972

PM7_Dipole_Debye 2.99935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.425

PM7_LUMO_Energy_ev 0.816

PM7_COSMO_Area_square_ang 453.47

PM7_COSMO_Volue_cubic_ang 479.73

PM7_Electron_Affinity_ev -0.816

PM7_Ionization_Energy_ev 10.425

PM7_Energy_Gap_ev 11.241

PM7_Global_Hardness_ev 5.6205

PM7_Global_Softness_ev 0.17792011386887288

PM7_Chemical_Potential_ev -4.8045

PM7_Electronigativity_ev 4.8045

PM7_Back_Donation_Energy_ev -1.405125

PM7_Electrophilicity_ev 2.053484587670136

OPENEYE_Name (12~{R})-12-hydroxyicosanoic acid

SMILES C(=O)(CCCCCCCCCCC(CCCCCCCC)O)O

Canonical_SMILES CCCCCCCC[C@H](CCCCCCCCCCC(=O)O)O

InChI 1/C20H40O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H40O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)/t19-/m1/s1

AuxInfo 1/1/N:2,4,6,8,10,12,11,13,9,14,15,7,16,17,5,18,19,3,20,1,23,21,22/E:(22,23)/F:2,4,6,8,10,12,11,13,9,14,15,7,16,17,5,18,19,3,20,1,23,22,21/rA:63cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s10;s13;s14;s15;s16;s17;s18s19;d1;s1;s20;s2;s2;s2;s3;s3;s4;s4;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;s22;s23;/rC:;13.7224,-10.2321,0;-.5,-.866,0;12.8564,-9.7321,0;-1,-1.7321,0;11.9904,-9.2321,0;-.134,-2.2321,0;11.1243,-8.7321,0;.7321,-2.7321,0;10.2583,-8.2321,0;1.5981,-3.2321,0;2.4641,-3.7321,0;3.3301,-4.2321,0;9.3923,-7.7321,0;4.1962,-4.7321,0;8.5263,-7.2321,0;5.0622,-5.2321,0;7.6603,-6.7321,0;5.9282,-5.7321,0;6.7942,-6.2321,0;1,0,0;-.5,.866,0;6.2942,-7.0981,0;13.9724,-9.799,0;13.4724,-10.6651,0;14.1554,-10.4821,0;-.067,-1.116,0;-.933,-.616,0;12.6064,-10.1651,0;13.1064,-9.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;11.7404,-9.6651,0;12.2404,-8.799,0;.116,-1.799,0;-.384,-2.6651,0;10.8743,-9.1651,0;11.3743,-8.299,0;.9821,-2.299,0;.4821,-3.1651,0;10.0083,-8.6651,0;10.5083,-7.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;2.7141,-3.299,0;2.2141,-4.1651,0;3.5801,-3.799,0;3.0801,-4.6651,0;9.1423,-8.1651,0;9.6423,-7.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;8.2763,-7.6651,0;8.7763,-6.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;7.4102,-7.1651,0;7.9103,-6.299,0;6.1782,-5.299,0;5.6782,-6.1651,0;7.0442,-5.799,0;-.25,1.299,0;6.5442,-7.5311,0;

Duplicates ChEBI195567_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195567_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195567_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195567_s0.sdf

Formula	C₂₀H₄₀O₃
MW	328.53
InChIKey	XNLLZTFHLRSAPS-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	20
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.8
logP	6.0835
PSA	57.53
MR	101.188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.31281
PM7_Total_Energy_ev	-3885.31766
PM7_Electronic_Energy_ev	-28877.19972
PM7_Dipole_Debye	2.99935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.425
PM7_LUMO_Energy_ev	0.816
PM7_COSMO_Area_square_ang	453.47
PM7_COSMO_Volue_cubic_ang	479.73
PM7_Electron_Affinity_ev	-0.816
PM7_Ionization_Energy_ev	10.425
PM7_Energy_Gap_ev	11.241
PM7_Global_Hardness_ev	5.6205
PM7_Global_Softness_ev	0.17792011386887288
PM7_Chemical_Potential_ev	-4.8045
PM7_Electronigativity_ev	4.8045
PM7_Back_Donation_Energy_ev	-1.405125
PM7_Electrophilicity_ev	2.053484587670136
OPENEYE_Name	(12~{R})-12-hydroxyicosanoic acid
SMILES	C(=O)(CCCCCCCCCCC(CCCCCCCC)O)O
Canonical_SMILES	CCCCCCCC[C@H](CCCCCCCCCCC(=O)O)O
InChI	1/C20H40O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H40O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)/t19-/m1/s1
AuxInfo	1/1/N:2,4,6,8,10,12,11,13,9,14,15,7,16,17,5,18,19,3,20,1,23,21,22/E:(22,23)/F:2,4,6,8,10,12,11,13,9,14,15,7,16,17,5,18,19,3,20,1,23,22,21/rA:63cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s10;s13;s14;s15;s16;s17;s18s19;d1;s1;s20;s2;s2;s2;s3;s3;s4;s4;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;s22;s23;/rC:;13.7224,-10.2321,0;-.5,-.866,0;12.8564,-9.7321,0;-1,-1.7321,0;11.9904,-9.2321,0;-.134,-2.2321,0;11.1243,-8.7321,0;.7321,-2.7321,0;10.2583,-8.2321,0;1.5981,-3.2321,0;2.4641,-3.7321,0;3.3301,-4.2321,0;9.3923,-7.7321,0;4.1962,-4.7321,0;8.5263,-7.2321,0;5.0622,-5.2321,0;7.6603,-6.7321,0;5.9282,-5.7321,0;6.7942,-6.2321,0;1,0,0;-.5,.866,0;6.2942,-7.0981,0;13.9724,-9.799,0;13.4724,-10.6651,0;14.1554,-10.4821,0;-.067,-1.116,0;-.933,-.616,0;12.6064,-10.1651,0;13.1064,-9.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;11.7404,-9.6651,0;12.2404,-8.799,0;.116,-1.799,0;-.384,-2.6651,0;10.8743,-9.1651,0;11.3743,-8.299,0;.9821,-2.299,0;.4821,-3.1651,0;10.0083,-8.6651,0;10.5083,-7.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;2.7141,-3.299,0;2.2141,-4.1651,0;3.5801,-3.799,0;3.0801,-4.6651,0;9.1423,-8.1651,0;9.6423,-7.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;8.2763,-7.6651,0;8.7763,-6.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;7.4102,-7.1651,0;7.9103,-6.299,0;6.1782,-5.299,0;5.6782,-6.1651,0;7.0442,-5.799,0;-.25,1.299,0;6.5442,-7.5311,0;
Duplicates	ChEBI195567_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195567_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195567_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195567_s0.sdf