CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11349_s0 (9125)

Formula C₂₄H₄₈O₂

MW 368.64

InChIKey XJNUECKWDBNFJV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 21

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 10.22

logP 8.2273

PSA 26.3

MR 118.767

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.71639

PM7_Total_Energy_ev -4189.62521

PM7_Electronic_Energy_ev -36349.30921

PM7_Dipole_Debye 2.17181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.404

PM7_LUMO_Energy_ev 1.163

PM7_COSMO_Area_square_ang 490.36

PM7_COSMO_Volue_cubic_ang 561.8

PM7_Electron_Affinity_ev -1.163

PM7_Ionization_Energy_ev 10.404

PM7_Energy_Gap_ev 11.567

PM7_Global_Hardness_ev 5.7835

PM7_Global_Softness_ev 0.1729056799515864

PM7_Chemical_Potential_ev -4.6205

PM7_Electronigativity_ev 4.6205

PM7_Back_Donation_Energy_ev -1.445875

PM7_Electrophilicity_ev 1.8456834313132187

OPENEYE_Name hexadecyl (2~{R})-2-ethylhexanoate

SMILES C(=O)(C(CC)CCCC)OCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCOC(=O)[C@@H](CCCC)CC

InChI 1/C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25)23(6-3)21-8-5-2/h23H,4-22H2,1-3H3

InChI_3D 1S/C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25)23(6-3)21-8-5-2/h23H,4-22H2,1-3H3/t23-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,1,25,26/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s5;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s9;s21;s1s7s22;d1;s1s23;s2;s2;s2;s3;s3;s3;s4;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;s24;/rC:;7.5,14.7224,0;-3.9641,1.134,0;1.2321,-1.866,0;7,13.8564,0;-3.0981,.634,0;.366,-1.366,0;6.5,12.9904,0;-2.2321,.134,0;6,12.1244,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;-1.366,-.366,0;0,1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;7.933,14.4724,0;7.067,14.9724,0;7.75,15.1554,0;-4.2141,.701,0;-3.7141,1.567,0;-4.3971,1.384,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;6.567,14.1064,0;7.433,13.6064,0;-2.8481,1.067,0;-3.3481,.201,0;.116,-1.799,0;.616,-.933,0;6.067,13.2404,0;6.933,12.7404,0;-1.9821,.567,0;-2.4821,-.299,0;5.567,12.3744,0;6.433,11.8744,0;5.067,11.5083,0;5.933,11.0083,0;5.433,10.1423,0;4.567,10.6423,0;4.933,9.2763,0;4.067,9.7763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;-1.116,.067,0;-1.616,-.799,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;

Duplicates DB11349_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11349_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11349_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11349_s0.sdf

Formula	C₂₄H₄₈O₂
MW	368.64
InChIKey	XJNUECKWDBNFJV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	21
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	10.22
logP	8.2273
PSA	26.3
MR	118.767
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.71639
PM7_Total_Energy_ev	-4189.62521
PM7_Electronic_Energy_ev	-36349.30921
PM7_Dipole_Debye	2.17181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.404
PM7_LUMO_Energy_ev	1.163
PM7_COSMO_Area_square_ang	490.36
PM7_COSMO_Volue_cubic_ang	561.8
PM7_Electron_Affinity_ev	-1.163
PM7_Ionization_Energy_ev	10.404
PM7_Energy_Gap_ev	11.567
PM7_Global_Hardness_ev	5.7835
PM7_Global_Softness_ev	0.1729056799515864
PM7_Chemical_Potential_ev	-4.6205
PM7_Electronigativity_ev	4.6205
PM7_Back_Donation_Energy_ev	-1.445875
PM7_Electrophilicity_ev	1.8456834313132187
OPENEYE_Name	hexadecyl (2~{R})-2-ethylhexanoate
SMILES	C(=O)(C(CC)CCCC)OCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCOC(=O)[C@@H](CCCC)CC
InChI	1/C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25)23(6-3)21-8-5-2/h23H,4-22H2,1-3H3
InChI_3D	1S/C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25)23(6-3)21-8-5-2/h23H,4-22H2,1-3H3/t23-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,1,25,26/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s5;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s9;s21;s1s7s22;d1;s1s23;s2;s2;s2;s3;s3;s3;s4;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;s24;/rC:;7.5,14.7224,0;-3.9641,1.134,0;1.2321,-1.866,0;7,13.8564,0;-3.0981,.634,0;.366,-1.366,0;6.5,12.9904,0;-2.2321,.134,0;6,12.1244,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;-1.366,-.366,0;0,1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;7.933,14.4724,0;7.067,14.9724,0;7.75,15.1554,0;-4.2141,.701,0;-3.7141,1.567,0;-4.3971,1.384,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;6.567,14.1064,0;7.433,13.6064,0;-2.8481,1.067,0;-3.3481,.201,0;.116,-1.799,0;.616,-.933,0;6.067,13.2404,0;6.933,12.7404,0;-1.9821,.567,0;-2.4821,-.299,0;5.567,12.3744,0;6.433,11.8744,0;5.067,11.5083,0;5.933,11.0083,0;5.433,10.1423,0;4.567,10.6423,0;4.933,9.2763,0;4.067,9.7763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;-1.116,.067,0;-1.616,-.799,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;
Duplicates	DB11349_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11349_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11349_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11349_s0.sdf