CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04064_t0 (4364)

Formula C₂₁H₁₄O₇

MW 378.34

InChIKey QHNJNOBWURJIEK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 2.4061

PSA 117.97

MR 97.6725

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.75036

PM7_Total_Energy_ev -4835.10098

PM7_Electronic_Energy_ev -36963.24623

PM7_Dipole_Debye 3.63557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev -2.195

PM7_COSMO_Area_square_ang 353.93

PM7_COSMO_Volue_cubic_ang 403.74

PM7_Electron_Affinity_ev 2.195

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -5.9205

PM7_Electronigativity_ev 5.9205

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 4.70437796940008

OPENEYE_Name methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3~{H}-tetracene-1-carboxylate

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc4c(c3O)C(=O)CC(=C4C(=O)OC)C)C2=O

Canonical_SMILES COC(=O)C1=C(C)CC(=O)c2c1cc1c(c2O)C(=O)c2c(C1=O)cccc2O

InChI 1/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3

InChI_3D 1S/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3

AuxInfo 1/0/N:20,21,1,2,3,19,4,17,5,7,6,11,16,15,8,10,9,13,14,12,18,26,24,22,23,27,25,28/rA:42nCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;s4;d5;s6;d7;d3s8;d9s10;s5s6;s8s9;s7;s10;d15;s15;s16s17;s17;;d13;d14;d16;d18;s11;s12;s18s21;s1;s2;s3;s4;s19;s19;s20;s20;s20;s21;s21;s21;s26;s27;/rC:;.8679,-.4978,0;0,1.0056,0;4.3422,-.5012,0;1.7371,0,0;3.4738,-.0002,0;5.2104,0,0;1.7358,1.0056,0;3.4735,1.0078,0;5.2154,1.0084,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0765,-.5057,0;6.0865,1.5111,0;6.9531,-.0086,0;6.0702,-1.5057,0;6.958,.9998,0;7.816,-.514,0;5.1947,-3.0002,0;2.6029,-1.4989,0;2.5985,2.5123,0;6.0901,2.5111,0;6.933,-2.0111,0;.8679,2.5134,0;4.3398,2.5149,0;5.201,-2.0002,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2543,0;4.3423,-1.0012,0;7.132,1.4686,0;7.4499,.9102,0;8.0687,-.0826,0;7.5632,-.9455,0;8.2474,-.7668,0;4.6947,-2.997,0;5.6947,-3.0033,0;5.1916,-3.5002,0;.4349,2.7634,0;3.9063,2.7641,0;

Duplicates DB04064_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04064_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04064_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04064_t0.sdf

Formula	C₂₁H₁₄O₇
MW	378.34
InChIKey	QHNJNOBWURJIEK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	2.4061
PSA	117.97
MR	97.6725
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.75036
PM7_Total_Energy_ev	-4835.10098
PM7_Electronic_Energy_ev	-36963.24623
PM7_Dipole_Debye	3.63557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	-2.195
PM7_COSMO_Area_square_ang	353.93
PM7_COSMO_Volue_cubic_ang	403.74
PM7_Electron_Affinity_ev	2.195
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-5.9205
PM7_Electronigativity_ev	5.9205
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	4.70437796940008
OPENEYE_Name	methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3~{H}-tetracene-1-carboxylate
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc4c(c3O)C(=O)CC(=C4C(=O)OC)C)C2=O
Canonical_SMILES	COC(=O)C1=C(C)CC(=O)c2c1cc1c(c2O)C(=O)c2c(C1=O)cccc2O
InChI	1/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3
InChI_3D	1S/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3
AuxInfo	1/0/N:20,21,1,2,3,19,4,17,5,7,6,11,16,15,8,10,9,13,14,12,18,26,24,22,23,27,25,28/rA:42nCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;s4;d5;s6;d7;d3s8;d9s10;s5s6;s8s9;s7;s10;d15;s15;s16s17;s17;;d13;d14;d16;d18;s11;s12;s18s21;s1;s2;s3;s4;s19;s19;s20;s20;s20;s21;s21;s21;s26;s27;/rC:;.8679,-.4978,0;0,1.0056,0;4.3422,-.5012,0;1.7371,0,0;3.4738,-.0002,0;5.2104,0,0;1.7358,1.0056,0;3.4735,1.0078,0;5.2154,1.0084,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0765,-.5057,0;6.0865,1.5111,0;6.9531,-.0086,0;6.0702,-1.5057,0;6.958,.9998,0;7.816,-.514,0;5.1947,-3.0002,0;2.6029,-1.4989,0;2.5985,2.5123,0;6.0901,2.5111,0;6.933,-2.0111,0;.8679,2.5134,0;4.3398,2.5149,0;5.201,-2.0002,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2543,0;4.3423,-1.0012,0;7.132,1.4686,0;7.4499,.9102,0;8.0687,-.0826,0;7.5632,-.9455,0;8.2474,-.7668,0;4.6947,-2.997,0;5.6947,-3.0033,0;5.1916,-3.5002,0;.4349,2.7634,0;3.9063,2.7641,0;
Duplicates	DB04064_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04064_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04064_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04064_t0.sdf