CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08690 (8313)

Formula C₁₉H₂₆O₄

MW 318.41

InChIKey SQQWBSBBCSFQGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 4.0419

PSA 52.6

MR 92.007

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.19791

PM7_Total_Energy_ev -3864.08259

PM7_Electronic_Energy_ev -31726.12262

PM7_Dipole_Debye 1.31131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev -1.69

PM7_COSMO_Area_square_ang 323.82

PM7_COSMO_Volue_cubic_ang 429.79

PM7_Electron_Affinity_ev 1.69

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -5.4465

PM7_Electronigativity_ev 5.4465

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 3.948404399041661

OPENEYE_Name 2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone

SMILES C1(=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)C)C

Canonical_SMILES COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CCC=C(C)C)C)C

InChI 1/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3

InChI_3D 1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+

AuxInfo 1/0/N:13,14,12,11,15,16,18,8,19,7,17,10,9,1,2,5,6,3,4,20,21,22,23/E:(1,2)/rA:49nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;w7;d8;s1;s9;s10;s10;;;s2s7;s8;s9s18;d5;d6;s3s15;s4s16;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.2376,2.8676,0;-.2478,6.3347,0;-1.7401,3.7322,0;.7522,6.3376,0;-1.7328,-.0038,0;-2.7401,3.7292,0;1.2548,5.4731,0;1.2497,7.2051,0;1.7313,-1.0038,0;2.3886,3.3732,0;-1.735,2.0001,0;-.7452,5.4672,0;-1.2427,4.5997,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;-.7376,2.8691,0;-.4991,6.767,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.7386,3.2292,0;-2.7416,4.2292,0;-3.2401,3.7278,0;.8225,5.2218,0;1.687,5.7244,0;1.506,5.0408,0;1.6834,6.9564,0;.8159,7.4538,0;1.4984,7.6389,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.9837,1.5664,0;-2.1687,2.2489,0;-.3115,5.2185,0;-1.179,5.7159,0;-1.6764,4.8484,0;-.8089,4.351,0;

Duplicates DB08690

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08690.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08690.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08690.sdf

Formula	C₁₉H₂₆O₄
MW	318.41
InChIKey	SQQWBSBBCSFQGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	4.0419
PSA	52.6
MR	92.007
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.19791
PM7_Total_Energy_ev	-3864.08259
PM7_Electronic_Energy_ev	-31726.12262
PM7_Dipole_Debye	1.31131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	-1.69
PM7_COSMO_Area_square_ang	323.82
PM7_COSMO_Volue_cubic_ang	429.79
PM7_Electron_Affinity_ev	1.69
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-5.4465
PM7_Electronigativity_ev	5.4465
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	3.948404399041661
OPENEYE_Name	2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone
SMILES	C1(=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)C)C
Canonical_SMILES	COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CCC=C(C)C)C)C
InChI	1/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3
InChI_3D	1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+
AuxInfo	1/0/N:13,14,12,11,15,16,18,8,19,7,17,10,9,1,2,5,6,3,4,20,21,22,23/E:(1,2)/rA:49nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;w7;d8;s1;s9;s10;s10;;;s2s7;s8;s9s18;d5;d6;s3s15;s4s16;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.2376,2.8676,0;-.2478,6.3347,0;-1.7401,3.7322,0;.7522,6.3376,0;-1.7328,-.0038,0;-2.7401,3.7292,0;1.2548,5.4731,0;1.2497,7.2051,0;1.7313,-1.0038,0;2.3886,3.3732,0;-1.735,2.0001,0;-.7452,5.4672,0;-1.2427,4.5997,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;-.7376,2.8691,0;-.4991,6.767,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.7386,3.2292,0;-2.7416,4.2292,0;-3.2401,3.7278,0;.8225,5.2218,0;1.687,5.7244,0;1.506,5.0408,0;1.6834,6.9564,0;.8159,7.4538,0;1.4984,7.6389,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.9837,1.5664,0;-2.1687,2.2489,0;-.3115,5.2185,0;-1.179,5.7159,0;-1.6764,4.8484,0;-.8089,4.351,0;
Duplicates	DB08690
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08690.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08690.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08690.sdf