CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06739_s0 (6067)

Formula C₂₂H₂₆O₄

MW 354.45

InChIKey ZBVKEHDGYSLCCC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.61

PSA 71.44

MR 102.623

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.33025

PM7_Total_Energy_ev -4234.62614

PM7_Electronic_Energy_ev -33980.90917

PM7_Dipole_Debye 1.95447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.579

PM7_LUMO_Energy_ev -1.587

PM7_COSMO_Area_square_ang 392.75

PM7_COSMO_Volue_cubic_ang 451.93

PM7_Electron_Affinity_ev 1.587

PM7_Ionization_Energy_ev 9.579

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -5.583

PM7_Electronigativity_ev 5.583

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 3.9001362612612613

OPENEYE_Name (7~{S})-7-phenyl-7-(2,4,5-trimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)heptanoic acid

SMILES c1ccc(cc1)C(C2=C(C(=O)C(=C(C2=O)C)C)C)CCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCC[C@H](C1=C(C)C(=O)C(=C(C1=O)C)C)c1ccccc1

InChI 1/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)/t18-/m0/s1

AuxInfo 1/1/N:14,15,16,1,19,2,3,20,18,4,5,21,17,7,8,9,6,22,13,10,11,12,25,26,23,24/E:(6,7)(10,11)(23,24)/F:14,15,16,1,19,2,3,20,18,4,5,21,17,7,8,9,6,22,13,10,11,12,26,25,23,24/E:(6,7)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;s7s9;s8s10;;s7;s8;s9;s13;s17;s18;s19;s20;s6s10s21;d11;d12;d13;s13;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.0089,6.0155,0;-.8631,5.5155,0;.872,4.5104,0;0,4.0104,0;.8721,5.5105,0;-.872,4.5104,0;-6,3.0104,0;.0133,7.0155,0;-2.3734,6.3994,0;1.7373,4.0091,0;-5,3.0104,0;-4,3.0104,0;-3,3.0104,0;-2,3.0104,0;-1,3.0104,0;0,3.0104,0;1.7396,6.0079,0;-1.7395,4.013,0;-6.5,3.8764,0;-6.5,2.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5133,7.0133,0;-.4866,7.0177,0;.0155,7.5155,0;-2.1209,6.831,0;-2.626,5.9679,0;-2.8049,6.652,0;1.4866,3.5765,0;1.9879,4.4418,0;2.1699,3.7585,0;-5,3.5104,0;-5,2.5104,0;-4,3.5104,0;-4,2.5104,0;-3,3.5104,0;-3,2.5104,0;-2,3.5104,0;-2,2.5104,0;-1,3.5104,0;-1,2.5104,0;.5,3.0104,0;-7,2.1444,0;

Duplicates DB06739_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06739_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06739_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06739_s0.sdf

Formula	C₂₂H₂₆O₄
MW	354.45
InChIKey	ZBVKEHDGYSLCCC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.61
PSA	71.44
MR	102.623
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.33025
PM7_Total_Energy_ev	-4234.62614
PM7_Electronic_Energy_ev	-33980.90917
PM7_Dipole_Debye	1.95447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.579
PM7_LUMO_Energy_ev	-1.587
PM7_COSMO_Area_square_ang	392.75
PM7_COSMO_Volue_cubic_ang	451.93
PM7_Electron_Affinity_ev	1.587
PM7_Ionization_Energy_ev	9.579
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-5.583
PM7_Electronigativity_ev	5.583
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	3.9001362612612613
OPENEYE_Name	(7~{S})-7-phenyl-7-(2,4,5-trimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)heptanoic acid
SMILES	c1ccc(cc1)C(C2=C(C(=O)C(=C(C2=O)C)C)C)CCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCC[C@H](C1=C(C)C(=O)C(=C(C1=O)C)C)c1ccccc1
InChI	1/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)/t18-/m0/s1
AuxInfo	1/1/N:14,15,16,1,19,2,3,20,18,4,5,21,17,7,8,9,6,22,13,10,11,12,25,26,23,24/E:(6,7)(10,11)(23,24)/F:14,15,16,1,19,2,3,20,18,4,5,21,17,7,8,9,6,22,13,10,11,12,26,25,23,24/E:(6,7)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;s7s9;s8s10;;s7;s8;s9;s13;s17;s18;s19;s20;s6s10s21;d11;d12;d13;s13;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.0089,6.0155,0;-.8631,5.5155,0;.872,4.5104,0;0,4.0104,0;.8721,5.5105,0;-.872,4.5104,0;-6,3.0104,0;.0133,7.0155,0;-2.3734,6.3994,0;1.7373,4.0091,0;-5,3.0104,0;-4,3.0104,0;-3,3.0104,0;-2,3.0104,0;-1,3.0104,0;0,3.0104,0;1.7396,6.0079,0;-1.7395,4.013,0;-6.5,3.8764,0;-6.5,2.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5133,7.0133,0;-.4866,7.0177,0;.0155,7.5155,0;-2.1209,6.831,0;-2.626,5.9679,0;-2.8049,6.652,0;1.4866,3.5765,0;1.9879,4.4418,0;2.1699,3.7585,0;-5,3.5104,0;-5,2.5104,0;-4,3.5104,0;-4,2.5104,0;-3,3.5104,0;-3,2.5104,0;-2,3.5104,0;-2,2.5104,0;-1,3.5104,0;-1,2.5104,0;.5,3.0104,0;-7,2.1444,0;
Duplicates	DB06739_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06739_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06739_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06739_s0.sdf