CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15201 (12302)

Formula C₂₄H₂₈O₄

MW 380.48

InChIKey ZVKOASAVGLETCT-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 5.7218

PSA 74.6

MR 116.76

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.82426

PM7_Total_Energy_ev -4505.16226

PM7_Electronic_Energy_ev -31299.8682

PM7_Dipole_Debye 1.42844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.319

PM7_LUMO_Energy_ev -1.35

PM7_COSMO_Area_square_ang 483.51

PM7_COSMO_Volue_cubic_ang 507.2

PM7_Electron_Affinity_ev 1.35

PM7_Ionization_Energy_ev 8.319

PM7_Energy_Gap_ev 6.969

PM7_Global_Hardness_ev 3.4845

PM7_Global_Softness_ev 0.2869852202611565

PM7_Chemical_Potential_ev -4.8345

PM7_Electronigativity_ev 4.8345

PM7_Back_Donation_Energy_ev -0.871125

PM7_Electrophilicity_ev 3.353765281962979

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E})-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid

SMILES C(=CC=C(C=CC=C(C=CC(=O)O)C)C)C=C(C=CC=C(C=CC(=O)O)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=CC(=O)O)/C)/C)/C=C/C=C(/C=C/C(=O)O)C

InChI 1/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13+,22-14+

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,11,12,5,6,13,14,7,8,9,10,15,16,17,18,19,20,25,27,26,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)/gE:(1,2)/F:21,22,23,24,1,2,3,4,11,12,5,6,13,14,7,8,9,10,15,16,17,18,19,20,27,25,28,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,27)(26,28)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;s1;s2;s3;s4;s5w11;s6w12;s7w13;s8w14;s9;s10;s15;s16;s17;s18;d19;d20;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s28;/rC:;-.5,-.866,0;-3,0,0;-.5,-4.3301,0;-2,0,0;0,-3.4641,0;-5,-1.7321,0;1.5,-6.0622,0;-6,-1.7321,0;2.5,-6.0622,0;-.5,.866,0;0,-1.7321,0;-3.5,-.866,0;0,-5.1962,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,-.866,0;1,-5.1962,0;-6.5,-2.5981,0;3,-6.9282,0;-2,1.7321,0;-1.5,-2.5981,0;-5,0,0;1.5,-4.3301,0;-6,-3.4641,0;2.5,-7.7942,0;-7.5,-2.5981,0;4,-6.9282,0;.5,0,0;-1,-.866,0;-3.25,.433,0;-1,-4.3301,0;-1.75,-.433,0;.5,-3.4641,0;-4.75,-2.1651,0;1.25,-6.4952,0;-6.25,-1.299,0;2.75,-5.6292,0;-.25,1.299,0;.5,-1.7321,0;-3.25,-1.299,0;-.25,-5.6292,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.25,2.1651,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-5.433,-.25,0;-4.567,.25,0;-5.25,.433,0;1.933,-4.5801,0;1.067,-4.0801,0;1.75,-3.8971,0;-7.75,-3.0311,0;4.25,-7.3612,0;

Duplicates DB15201

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15201.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15201.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15201.sdf

Formula	C₂₄H₂₈O₄
MW	380.48
InChIKey	ZVKOASAVGLETCT-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	5.7218
PSA	74.6
MR	116.76
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.82426
PM7_Total_Energy_ev	-4505.16226
PM7_Electronic_Energy_ev	-31299.8682
PM7_Dipole_Debye	1.42844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.319
PM7_LUMO_Energy_ev	-1.35
PM7_COSMO_Area_square_ang	483.51
PM7_COSMO_Volue_cubic_ang	507.2
PM7_Electron_Affinity_ev	1.35
PM7_Ionization_Energy_ev	8.319
PM7_Energy_Gap_ev	6.969
PM7_Global_Hardness_ev	3.4845
PM7_Global_Softness_ev	0.2869852202611565
PM7_Chemical_Potential_ev	-4.8345
PM7_Electronigativity_ev	4.8345
PM7_Back_Donation_Energy_ev	-0.871125
PM7_Electrophilicity_ev	3.353765281962979
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E})-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid
SMILES	C(=CC=C(C=CC=C(C=CC(=O)O)C)C)C=C(C=CC=C(C=CC(=O)O)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=CC(=O)O)/C)/C)/C=C/C=C(/C=C/C(=O)O)C
InChI	1/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13+,22-14+
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,11,12,5,6,13,14,7,8,9,10,15,16,17,18,19,20,25,27,26,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)/gE:(1,2)/F:21,22,23,24,1,2,3,4,11,12,5,6,13,14,7,8,9,10,15,16,17,18,19,20,27,25,28,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,27)(26,28)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;s1;s2;s3;s4;s5w11;s6w12;s7w13;s8w14;s9;s10;s15;s16;s17;s18;d19;d20;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s28;/rC:;-.5,-.866,0;-3,0,0;-.5,-4.3301,0;-2,0,0;0,-3.4641,0;-5,-1.7321,0;1.5,-6.0622,0;-6,-1.7321,0;2.5,-6.0622,0;-.5,.866,0;0,-1.7321,0;-3.5,-.866,0;0,-5.1962,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,-.866,0;1,-5.1962,0;-6.5,-2.5981,0;3,-6.9282,0;-2,1.7321,0;-1.5,-2.5981,0;-5,0,0;1.5,-4.3301,0;-6,-3.4641,0;2.5,-7.7942,0;-7.5,-2.5981,0;4,-6.9282,0;.5,0,0;-1,-.866,0;-3.25,.433,0;-1,-4.3301,0;-1.75,-.433,0;.5,-3.4641,0;-4.75,-2.1651,0;1.25,-6.4952,0;-6.25,-1.299,0;2.75,-5.6292,0;-.25,1.299,0;.5,-1.7321,0;-3.25,-1.299,0;-.25,-5.6292,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.25,2.1651,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-5.433,-.25,0;-4.567,.25,0;-5.25,.433,0;1.933,-4.5801,0;1.067,-4.0801,0;1.75,-3.8971,0;-7.75,-3.0311,0;4.25,-7.3612,0;
Duplicates	DB15201
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15201.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15201.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15201.sdf