CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03500 (3782)

Formula C₂₃H₄₆O₂

MW 354.62

InChIKey XEZVDURJDFGERA-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 70

Rotat_Bonds 22

Unbranched_Chain 22

Chiral_Centers 0

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 9.64

logP 8.283

PSA 37.3

MR 114.447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.58153

PM7_Total_Energy_ev -4040.00399

PM7_Electronic_Energy_ev -30317.42668

PM7_Dipole_Debye 1.88433

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.828

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 510.68

PM7_COSMO_Volue_cubic_ang 532.33

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 10.828

PM7_Energy_Gap_ev 11.63

PM7_Global_Hardness_ev 5.815

PM7_Global_Softness_ev 0.17196904557179707

PM7_Chemical_Potential_ev -5.013

PM7_Electronigativity_ev 5.013

PM7_Back_Donation_Energy_ev -1.45375

PM7_Electrophilicity_ev 2.160805588993981

OPENEYE_Name tricosanoic acid

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCC(=O)O

InChI 1/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,18,20,22,23,21,19,17,15,13,11,9,7,5,3,1,24,25/E:(24,25)/F:2,4,6,8,10,12,14,16,18,20,22,23,21,19,17,15,13,11,9,7,5,3,1,25,24/rA:71nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;d1;s1;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;s20;s21;s21;s22;s22;s23;s23;s25;/rC:;13.5884,-12.4641,0;-.5,-.866,0;12.7224,-11.9641,0;-1,-1.7321,0;11.8564,-11.4641,0;-1.5,-2.5981,0;10.9904,-10.9641,0;-2,-3.4641,0;10.1243,-10.4641,0;-1.134,-3.9641,0;9.2583,-9.9641,0;-.268,-4.4641,0;8.3923,-9.4641,0;.5981,-4.9641,0;7.5263,-8.9641,0;1.4641,-5.4641,0;6.6602,-8.4641,0;2.3301,-5.9641,0;5.7942,-7.9641,0;3.1961,-6.4641,0;4.9282,-7.4641,0;4.0622,-6.9641,0;1,0,0;-.5,.866,0;13.8384,-12.0311,0;13.3384,-12.8971,0;14.0215,-12.7141,0;-.067,-1.116,0;-.933,-.616,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-2.433,-3.2141,0;-2.25,-3.8971,0;9.8743,-10.8971,0;10.3743,-10.0311,0;-.884,-3.5311,0;-1.384,-4.3971,0;9.0083,-10.3971,0;9.5083,-9.5311,0;-.018,-4.0311,0;-.518,-4.8971,0;8.1423,-9.8971,0;8.6423,-9.0311,0;.8481,-4.5311,0;.3481,-5.3971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;1.7141,-5.0311,0;1.2141,-5.8971,0;6.4102,-8.8971,0;6.9102,-8.0311,0;2.5801,-5.5311,0;2.0801,-6.3971,0;5.5442,-8.3971,0;6.0442,-7.5311,0;3.4461,-6.0311,0;2.9461,-6.8971,0;4.6782,-7.8971,0;5.1782,-7.0311,0;4.3122,-6.5311,0;3.8122,-7.3971,0;-.25,1.299,0;

Duplicates DB03500

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03500.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03500.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03500.sdf

Formula	C₂₃H₄₆O₂
MW	354.62
InChIKey	XEZVDURJDFGERA-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	70
Rotat_Bonds	22
Unbranched_Chain	22
Chiral_Centers	0
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	9.64
logP	8.283
PSA	37.3
MR	114.447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.58153
PM7_Total_Energy_ev	-4040.00399
PM7_Electronic_Energy_ev	-30317.42668
PM7_Dipole_Debye	1.88433
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.828
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	510.68
PM7_COSMO_Volue_cubic_ang	532.33
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	10.828
PM7_Energy_Gap_ev	11.63
PM7_Global_Hardness_ev	5.815
PM7_Global_Softness_ev	0.17196904557179707
PM7_Chemical_Potential_ev	-5.013
PM7_Electronigativity_ev	5.013
PM7_Back_Donation_Energy_ev	-1.45375
PM7_Electrophilicity_ev	2.160805588993981
OPENEYE_Name	tricosanoic acid
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI	1/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,18,20,22,23,21,19,17,15,13,11,9,7,5,3,1,24,25/E:(24,25)/F:2,4,6,8,10,12,14,16,18,20,22,23,21,19,17,15,13,11,9,7,5,3,1,25,24/rA:71nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;d1;s1;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;s20;s21;s21;s22;s22;s23;s23;s25;/rC:;13.5884,-12.4641,0;-.5,-.866,0;12.7224,-11.9641,0;-1,-1.7321,0;11.8564,-11.4641,0;-1.5,-2.5981,0;10.9904,-10.9641,0;-2,-3.4641,0;10.1243,-10.4641,0;-1.134,-3.9641,0;9.2583,-9.9641,0;-.268,-4.4641,0;8.3923,-9.4641,0;.5981,-4.9641,0;7.5263,-8.9641,0;1.4641,-5.4641,0;6.6602,-8.4641,0;2.3301,-5.9641,0;5.7942,-7.9641,0;3.1961,-6.4641,0;4.9282,-7.4641,0;4.0622,-6.9641,0;1,0,0;-.5,.866,0;13.8384,-12.0311,0;13.3384,-12.8971,0;14.0215,-12.7141,0;-.067,-1.116,0;-.933,-.616,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-2.433,-3.2141,0;-2.25,-3.8971,0;9.8743,-10.8971,0;10.3743,-10.0311,0;-.884,-3.5311,0;-1.384,-4.3971,0;9.0083,-10.3971,0;9.5083,-9.5311,0;-.018,-4.0311,0;-.518,-4.8971,0;8.1423,-9.8971,0;8.6423,-9.0311,0;.8481,-4.5311,0;.3481,-5.3971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;1.7141,-5.0311,0;1.2141,-5.8971,0;6.4102,-8.8971,0;6.9102,-8.0311,0;2.5801,-5.5311,0;2.0801,-6.3971,0;5.5442,-8.3971,0;6.0442,-7.5311,0;3.4461,-6.0311,0;2.9461,-6.8971,0;4.6782,-7.8971,0;5.1782,-7.0311,0;4.3122,-6.5311,0;3.8122,-7.3971,0;-.25,1.299,0;
Duplicates	DB03500
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03500.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03500.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03500.sdf