CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12592_s0 (10365)

Formula C₃₉H₇₀O₆

MW 634.98

InChIKey GAKUNXBDVGLOFS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 114

Rotat_Bonds 36

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 12.97

logP 11.2993

PSA 78.9

MR 192.494

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -389.75298

PM7_Total_Energy_ev -7510.52735

PM7_Electronic_Energy_ev -92367.57571

PM7_Dipole_Debye 3.78068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.653

PM7_LUMO_Energy_ev 0.814

PM7_COSMO_Area_square_ang 647.06

PM7_COSMO_Volue_cubic_ang 963.48

PM7_Electron_Affinity_ev -0.814

PM7_Ionization_Energy_ev 9.653

PM7_Energy_Gap_ev 10.467

PM7_Global_Hardness_ev 5.2335

PM7_Global_Softness_ev 0.19107671730199674

PM7_Chemical_Potential_ev -4.4195

PM7_Electronigativity_ev 4.4195

PM7_Back_Donation_Energy_ev -1.308375

PM7_Electrophilicity_ev 1.866053334288717

OPENEYE_Name [(1~{R})-1-(acetoxymethyl)-2-hexadecanoyloxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)C)COC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)COC(=O)C

InChI 1/C39H70O6/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3

InChI_3D 1S/C39H70O6/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3/b14-12-,19-18-/t37-/m1/s1

AuxInfo 1/0/N:9,10,8,16,17,22,23,18,27,12,30,3,32,1,34,11,36,2,4,35,13,33,19,31,24,29,28,25,26,20,21,14,15,37,38,5,39,6,7,40,41,42,43,44,45/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s5;;;s1s2;s3;s4;s6;s7;s9;s10;s12;s13;s14;s15;s16s18;s17;s19;s20;s21;s23;s24s26;s25;s27;s29;s30;s31;s32;s33;s34s35;;;s37s38;d5;d6;d7;s5s37;s6s38;s7s39;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-8.5981,9.8923,0;-3.4019,10.8923,0;-6,8.6603,0;-9.4641,9.3923,0;2,-5.1962,0;9.5884,18.3923,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-2.5359,11.3923,0;-5.5,7.7942,0;1.5,-4.3301,0;8.7224,17.8923,0;.5,-2.5981,0;-3,3.4641,0;-1.6699,11.8923,0;-5,6.9282,0;1,-3.4641,0;7.8564,17.3923,0;-3.5,4.3301,0;-.8038,12.3923,0;-4.5,6.0622,0;6.9904,16.8923,0;-4,5.1962,0;.0622,12.8923,0;6.1243,16.3923,0;.9282,13.3923,0;5.2583,15.8923,0;1.7942,13.8923,0;4.3923,15.3923,0;2.6603,14.3923,0;3.5263,14.8923,0;-6.866,9.8923,0;-5.134,10.8923,0;-6,10.3923,0;-8.5981,10.8923,0;-3.4019,9.8923,0;-7,8.6603,0;-7.732,9.3923,0;-4.268,11.3923,0;-5.5,9.5263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;-9.7141,9.8253,0;-9.2141,8.9593,0;-9.8971,9.1423,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;9.8384,17.9593,0;9.3384,18.8253,0;10.0215,18.6423,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.2859,10.9593,0;-2.7859,11.8253,0;-5.933,7.5442,0;-5.067,8.0442,0;1.933,-4.0801,0;1.067,-4.5801,0;8.4724,18.3253,0;8.9724,17.4593,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-1.4199,11.4593,0;-1.9199,12.3253,0;-5.433,6.6782,0;-4.567,7.1782,0;1.433,-3.2141,0;.567,-3.7141,0;7.6064,17.8253,0;8.1064,16.9593,0;-3.067,4.5801,0;-3.933,4.0801,0;-.5538,11.9593,0;-1.0538,12.8253,0;-4.933,5.8122,0;-4.067,6.3122,0;6.7404,17.3253,0;7.2404,16.4593,0;-3.567,5.4462,0;-4.433,4.9462,0;.3122,12.4593,0;-.1878,13.3253,0;5.8743,16.8253,0;6.3743,15.9593,0;1.1782,12.9593,0;.6782,13.8253,0;5.0083,16.3253,0;5.5083,15.4593,0;2.0442,13.4593,0;1.5442,14.3253,0;4.1423,15.8253,0;4.6423,14.9593,0;2.9103,13.9593,0;2.4102,14.8253,0;3.2763,15.3253,0;3.7763,14.4593,0;-7.116,10.3253,0;-6.616,9.4593,0;-4.884,10.4593,0;-5.384,11.3253,0;-6.25,10.8253,0;

Duplicates DB12592_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12592_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12592_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12592_s0.sdf

Formula	C₃₉H₇₀O₆
MW	634.98
InChIKey	GAKUNXBDVGLOFS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	114
Rotat_Bonds	36
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	12.97
logP	11.2993
PSA	78.9
MR	192.494
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-389.75298
PM7_Total_Energy_ev	-7510.52735
PM7_Electronic_Energy_ev	-92367.57571
PM7_Dipole_Debye	3.78068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.653
PM7_LUMO_Energy_ev	0.814
PM7_COSMO_Area_square_ang	647.06
PM7_COSMO_Volue_cubic_ang	963.48
PM7_Electron_Affinity_ev	-0.814
PM7_Ionization_Energy_ev	9.653
PM7_Energy_Gap_ev	10.467
PM7_Global_Hardness_ev	5.2335
PM7_Global_Softness_ev	0.19107671730199674
PM7_Chemical_Potential_ev	-4.4195
PM7_Electronigativity_ev	4.4195
PM7_Back_Donation_Energy_ev	-1.308375
PM7_Electrophilicity_ev	1.866053334288717
OPENEYE_Name	[(1~{R})-1-(acetoxymethyl)-2-hexadecanoyloxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)C)COC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)COC(=O)C
InChI	1/C39H70O6/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3
InChI_3D	1S/C39H70O6/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3/b14-12-,19-18-/t37-/m1/s1
AuxInfo	1/0/N:9,10,8,16,17,22,23,18,27,12,30,3,32,1,34,11,36,2,4,35,13,33,19,31,24,29,28,25,26,20,21,14,15,37,38,5,39,6,7,40,41,42,43,44,45/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s5;;;s1s2;s3;s4;s6;s7;s9;s10;s12;s13;s14;s15;s16s18;s17;s19;s20;s21;s23;s24s26;s25;s27;s29;s30;s31;s32;s33;s34s35;;;s37s38;d5;d6;d7;s5s37;s6s38;s7s39;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-8.5981,9.8923,0;-3.4019,10.8923,0;-6,8.6603,0;-9.4641,9.3923,0;2,-5.1962,0;9.5884,18.3923,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-2.5359,11.3923,0;-5.5,7.7942,0;1.5,-4.3301,0;8.7224,17.8923,0;.5,-2.5981,0;-3,3.4641,0;-1.6699,11.8923,0;-5,6.9282,0;1,-3.4641,0;7.8564,17.3923,0;-3.5,4.3301,0;-.8038,12.3923,0;-4.5,6.0622,0;6.9904,16.8923,0;-4,5.1962,0;.0622,12.8923,0;6.1243,16.3923,0;.9282,13.3923,0;5.2583,15.8923,0;1.7942,13.8923,0;4.3923,15.3923,0;2.6603,14.3923,0;3.5263,14.8923,0;-6.866,9.8923,0;-5.134,10.8923,0;-6,10.3923,0;-8.5981,10.8923,0;-3.4019,9.8923,0;-7,8.6603,0;-7.732,9.3923,0;-4.268,11.3923,0;-5.5,9.5263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;-9.7141,9.8253,0;-9.2141,8.9593,0;-9.8971,9.1423,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;9.8384,17.9593,0;9.3384,18.8253,0;10.0215,18.6423,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.2859,10.9593,0;-2.7859,11.8253,0;-5.933,7.5442,0;-5.067,8.0442,0;1.933,-4.0801,0;1.067,-4.5801,0;8.4724,18.3253,0;8.9724,17.4593,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-1.4199,11.4593,0;-1.9199,12.3253,0;-5.433,6.6782,0;-4.567,7.1782,0;1.433,-3.2141,0;.567,-3.7141,0;7.6064,17.8253,0;8.1064,16.9593,0;-3.067,4.5801,0;-3.933,4.0801,0;-.5538,11.9593,0;-1.0538,12.8253,0;-4.933,5.8122,0;-4.067,6.3122,0;6.7404,17.3253,0;7.2404,16.4593,0;-3.567,5.4462,0;-4.433,4.9462,0;.3122,12.4593,0;-.1878,13.3253,0;5.8743,16.8253,0;6.3743,15.9593,0;1.1782,12.9593,0;.6782,13.8253,0;5.0083,16.3253,0;5.5083,15.4593,0;2.0442,13.4593,0;1.5442,14.3253,0;4.1423,15.8253,0;4.6423,14.9593,0;2.9103,13.9593,0;2.4102,14.8253,0;3.2763,15.3253,0;3.7763,14.4593,0;-7.116,10.3253,0;-6.616,9.4593,0;-4.884,10.4593,0;-5.384,11.3253,0;-6.25,10.8253,0;
Duplicates	DB12592_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12592_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12592_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12592_s0.sdf