CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12079 (9811)

Formula C₂₇H₄₄O₂

MW 400.64

InChIKey ZPACYDRSPFRDHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 72

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

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 0

XLogP3 0

XLogP 4.95

logP 8.4217

PSA 26.3

MR 130.818

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.45086

PM7_Total_Energy_ev -4501.44331

PM7_Electronic_Energy_ev -45442.16385

PM7_Dipole_Debye 3.06463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev 0.973

PM7_COSMO_Area_square_ang 437.72

PM7_COSMO_Volue_cubic_ang 605.08

PM7_Electron_Affinity_ev -0.973

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 9.938

PM7_Global_Hardness_ev 4.969

PM7_Global_Softness_ev 0.2012477359629704

PM7_Chemical_Potential_ev -3.996

PM7_Electronigativity_ev 3.996

PM7_Back_Donation_Energy_ev -1.24225

PM7_Electrophilicity_ev 1.6067635339102435

OPENEYE_Name [(2~{E})-3,7-dimethylocta-2,6-dienyl] (4~{E},8~{E})-5,9,13-trimethyltetradeca-4,8,12-trienoate

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=O)OCC=C(C)CCC=C(C)C)C)C

Canonical_SMILES C/C(=CCCC(=O)OC/C=C(/CCC=C(C)C)C)/CC/C=C(/CCC=C(C)C)C

InChI 1/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3

InChI_3D 1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+

AuxInfo 1/0/N:12,13,14,15,16,17,18,19,20,21,22,1,2,24,26,3,25,4,27,5,23,6,7,8,9,10,11,28,29/E:(1,2)(3,4)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;w3;w4;w5;;s6;s6;s7;s7;s8;s9;s10;s1;s2;s3;s4;s5;s8s19;s9s21;s10s20;s11s22;d11;s11s23;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;2.5,9.5263,0;-1,3.4641,0;-2,6.9282,0;3.5,6.0622,0;-.5,-.866,0;3,10.3923,0;-1.5,2.5981,0;-2.5,6.0622,0;4,6.9282,0;1,6.9282,0;0,-1.7321,0;-1.5,-.866,0;2.5,11.2583,0;4,10.3923,0;-2.5,2.5981,0;-3.5,6.0622,0;5,6.9282,0;-.5,.866,0;3,8.6603,0;-1.5,4.3301,0;-1,6.9282,0;2.5,6.0622,0;-1,1.7321,0;-2,5.1962,0;3.5,7.7942,0;0,6.9282,0;1.5,7.7942,0;1.5,6.0622,0;.5,0,0;2,9.5263,0;-.5,3.4641,0;-2.25,7.3612,0;3.75,5.6292,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;2.933,11.5083,0;2.067,11.0083,0;2.25,11.6913,0;4,10.8923,0;4,9.8923,0;4.5,10.3923,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;5,6.4282,0;5,7.4282,0;5.5,6.9282,0;-.067,1.116,0;-.933,.616,0;2.567,8.4103,0;3.433,8.9103,0;-1.067,4.5801,0;-1.933,4.0801,0;-1,6.4282,0;-1,7.4282,0;2.5,6.5622,0;2.5,5.5622,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,4.9462,0;-1.567,5.4462,0;3.933,8.0442,0;3.067,7.5442,0;0,7.4282,0;0,6.4282,0;

Duplicates DB12079

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12079.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12079.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12079.sdf

Formula	C₂₇H₄₄O₂
MW	400.64
InChIKey	ZPACYDRSPFRDHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	72
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
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	0
XLogP3	0
XLogP	4.95
logP	8.4217
PSA	26.3
MR	130.818
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.45086
PM7_Total_Energy_ev	-4501.44331
PM7_Electronic_Energy_ev	-45442.16385
PM7_Dipole_Debye	3.06463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	0.973
PM7_COSMO_Area_square_ang	437.72
PM7_COSMO_Volue_cubic_ang	605.08
PM7_Electron_Affinity_ev	-0.973
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	9.938
PM7_Global_Hardness_ev	4.969
PM7_Global_Softness_ev	0.2012477359629704
PM7_Chemical_Potential_ev	-3.996
PM7_Electronigativity_ev	3.996
PM7_Back_Donation_Energy_ev	-1.24225
PM7_Electrophilicity_ev	1.6067635339102435
OPENEYE_Name	[(2~{E})-3,7-dimethylocta-2,6-dienyl] (4~{E},8~{E})-5,9,13-trimethyltetradeca-4,8,12-trienoate
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=O)OCC=C(C)CCC=C(C)C)C)C
Canonical_SMILES	C/C(=CCCC(=O)OC/C=C(/CCC=C(C)C)C)/CC/C=C(/CCC=C(C)C)C
InChI	1/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3
InChI_3D	1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+
AuxInfo	1/0/N:12,13,14,15,16,17,18,19,20,21,22,1,2,24,26,3,25,4,27,5,23,6,7,8,9,10,11,28,29/E:(1,2)(3,4)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;w3;w4;w5;;s6;s6;s7;s7;s8;s9;s10;s1;s2;s3;s4;s5;s8s19;s9s21;s10s20;s11s22;d11;s11s23;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;2.5,9.5263,0;-1,3.4641,0;-2,6.9282,0;3.5,6.0622,0;-.5,-.866,0;3,10.3923,0;-1.5,2.5981,0;-2.5,6.0622,0;4,6.9282,0;1,6.9282,0;0,-1.7321,0;-1.5,-.866,0;2.5,11.2583,0;4,10.3923,0;-2.5,2.5981,0;-3.5,6.0622,0;5,6.9282,0;-.5,.866,0;3,8.6603,0;-1.5,4.3301,0;-1,6.9282,0;2.5,6.0622,0;-1,1.7321,0;-2,5.1962,0;3.5,7.7942,0;0,6.9282,0;1.5,7.7942,0;1.5,6.0622,0;.5,0,0;2,9.5263,0;-.5,3.4641,0;-2.25,7.3612,0;3.75,5.6292,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;2.933,11.5083,0;2.067,11.0083,0;2.25,11.6913,0;4,10.8923,0;4,9.8923,0;4.5,10.3923,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;5,6.4282,0;5,7.4282,0;5.5,6.9282,0;-.067,1.116,0;-.933,.616,0;2.567,8.4103,0;3.433,8.9103,0;-1.067,4.5801,0;-1.933,4.0801,0;-1,6.4282,0;-1,7.4282,0;2.5,6.5622,0;2.5,5.5622,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,4.9462,0;-1.567,5.4462,0;3.933,8.0442,0;3.067,7.5442,0;0,7.4282,0;0,6.4282,0;
Duplicates	DB12079
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12079.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12079.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12079.sdf