CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07640 (7123)

Formula C₁₉H₃₀O₄

MW 322.44

InChIKey VMEGFMNVSYVVOM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 10

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 4.93

logP 4.4899

PSA 52.6

MR 92.955

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.58083

PM7_Total_Energy_ev -3919.27672

PM7_Electronic_Energy_ev -29167.37394

PM7_Dipole_Debye 1.81252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.888

PM7_LUMO_Energy_ev -1.761

PM7_COSMO_Area_square_ang 396.53

PM7_COSMO_Volue_cubic_ang 431.25

PM7_Electron_Affinity_ev 1.761

PM7_Ionization_Energy_ev 9.888

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -5.8245

PM7_Electronigativity_ev 5.8245

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 4.174332502768549

OPENEYE_Name 2-decyl-5,6-dimethoxy-3-methyl-1,4-benzoquinone

SMILES C1(=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCC)C

Canonical_SMILES CCCCCCCCCCC1=C(C)C(=O)C(=C(C1=O)OC)OC

InChI 1/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3

InChI_3D 1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3

AuxInfo 1/0/N:8,7,9,10,12,14,16,18,19,17,15,13,11,1,2,5,6,3,4,20,21,22,23/rA:53nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;s1;;;;s2;s8;s11;s12;s13;s14;s15;s16;s17s18;d5;d6;s3s9;s4s10;s7;s7;s7;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;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7328,-.0038,0;-9.5425,6.4771,0;1.7313,-1.0038,0;2.3886,3.3732,0;-1.735,2.0001,0;-8.675,5.9797,0;-2.6025,2.4976,0;-7.8075,5.4822,0;-3.47,2.995,0;-6.94,4.9848,0;-4.3375,3.4925,0;-6.0725,4.4874,0;-5.205,3.9899,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-9.7912,6.0434,0;-9.2937,6.9109,0;-9.9762,6.7259,0;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;-1.4863,2.4339,0;-8.4262,6.4134,0;-8.9237,5.5459,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-7.5588,5.916,0;-8.0562,5.0485,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-6.6913,5.4185,0;-7.1887,4.5511,0;-4.5862,3.0587,0;-4.0888,3.9262,0;-5.8238,4.9211,0;-6.3212,4.0536,0;-5.4537,3.5562,0;-4.9563,4.4237,0;

Duplicates DB07640

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07640.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07640.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07640.sdf

Formula	C₁₉H₃₀O₄
MW	322.44
InChIKey	VMEGFMNVSYVVOM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	10
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	4.93
logP	4.4899
PSA	52.6
MR	92.955
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.58083
PM7_Total_Energy_ev	-3919.27672
PM7_Electronic_Energy_ev	-29167.37394
PM7_Dipole_Debye	1.81252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.888
PM7_LUMO_Energy_ev	-1.761
PM7_COSMO_Area_square_ang	396.53
PM7_COSMO_Volue_cubic_ang	431.25
PM7_Electron_Affinity_ev	1.761
PM7_Ionization_Energy_ev	9.888
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-5.8245
PM7_Electronigativity_ev	5.8245
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	4.174332502768549
OPENEYE_Name	2-decyl-5,6-dimethoxy-3-methyl-1,4-benzoquinone
SMILES	C1(=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCC)C
Canonical_SMILES	CCCCCCCCCCC1=C(C)C(=O)C(=C(C1=O)OC)OC
InChI	1/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3
InChI_3D	1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3
AuxInfo	1/0/N:8,7,9,10,12,14,16,18,19,17,15,13,11,1,2,5,6,3,4,20,21,22,23/rA:53nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;s1;;;;s2;s8;s11;s12;s13;s14;s15;s16;s17s18;d5;d6;s3s9;s4s10;s7;s7;s7;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;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7328,-.0038,0;-9.5425,6.4771,0;1.7313,-1.0038,0;2.3886,3.3732,0;-1.735,2.0001,0;-8.675,5.9797,0;-2.6025,2.4976,0;-7.8075,5.4822,0;-3.47,2.995,0;-6.94,4.9848,0;-4.3375,3.4925,0;-6.0725,4.4874,0;-5.205,3.9899,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-9.7912,6.0434,0;-9.2937,6.9109,0;-9.9762,6.7259,0;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;-1.4863,2.4339,0;-8.4262,6.4134,0;-8.9237,5.5459,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-7.5588,5.916,0;-8.0562,5.0485,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-6.6913,5.4185,0;-7.1887,4.5511,0;-4.5862,3.0587,0;-4.0888,3.9262,0;-5.8238,4.9211,0;-6.3212,4.0536,0;-5.4537,3.5562,0;-4.9563,4.4237,0;
Duplicates	DB07640
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07640.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07640.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07640.sdf