CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07606 (7078)

Formula C₂₀H₁₅Cl₃N₄O₃

MW 465.72

InChIKey OPRAIFVPXXVXDL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.6334

PSA 104.03

MR 117.788

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.31077

PM7_Total_Energy_ev -5089.35352

PM7_Electronic_Energy_ev -41489.64362

PM7_Dipole_Debye 4.32229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 412.6

PM7_COSMO_Volue_cubic_ang 489.56

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -5.2695

PM7_Electronigativity_ev 5.2695

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 3.563150295136661

OPENEYE_Name 6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5~{H}-pyrazolo[5,4-d]pyrimidin-4-one

SMILES c1cc(c(cc1Cc2nc3c(c(nn3c4c(cc(cc4Cl)Cl)Cl)CC)c(=O)[nH]2)O)O

Canonical_SMILES CCc1nn(c2c1c(=O)[nH]c(n2)Cc1ccc(c(c1)O)O)c1c(Cl)cc(cc1Cl)Cl

InChI 1/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)/f/h25H

InChI_3D 1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)

AuxInfo 1/1/N:18,20,1,2,3,19,4,5,7,11,12,13,14,9,10,17,6,8,15,16,28,29,30,22,24,21,23,26,27,25/E:(7,8)(11,12)(22,23)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNOOOClClClHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;;s2;s3d9;d4s5;s4d8;d5s8;s6;d6;s6;;;s7s17;s14s18;d14;s15d17;s8s15s21;s16s17;d16;s9;s10;s11;s12;s13;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s20;s20;s24;s26;s27;/rC:-2.5987,-3.5162,0;-3.4619,-4.0212,0;-3.4706,-2.016,0;3.4276,-3.9346,0;1.779,-4.4755,0;.868,-.5079,0;-2.5986,-2.5161,0;2.1348,-2.7774,0;-4.3338,-3.521,0;-4.3426,-2.5159,0;2.7628,-4.6816,0;3.1186,-2.9835,0;1.46,-3.5223,0;1.8258,-.1969,0;.868,-1.515,0;;-.868,-1.5137,0;2.4439,1.7052,0;-1.7333,-2.0149,0;2.1348,.7541,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;-5.1969,-4.0261,0;-5.2101,-2.0184,0;3.076,-5.6313,0;3.7867,-2.2394,0;.4812,-3.3172,0;-2.165,-3.7649,0;-3.4597,-4.5211,0;-3.4706,-1.516,0;3.917,-4.0371,0;1.4466,-4.849,0;1.9684,1.8597,0;2.9194,1.5507,0;2.5984,2.1807,0;-1.9839,-1.5823,0;-1.4827,-2.4476,0;1.6593,.9087,0;2.6104,.5996,0;-1.3017,-.2592,0;-5.194,-4.526,0;-5.6424,-2.2696,0;

Duplicates DB07606

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07606.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07606.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07606.sdf

Formula	C₂₀H₁₅Cl₃N₄O₃
MW	465.72
InChIKey	OPRAIFVPXXVXDL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.6334
PSA	104.03
MR	117.788
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.31077
PM7_Total_Energy_ev	-5089.35352
PM7_Electronic_Energy_ev	-41489.64362
PM7_Dipole_Debye	4.32229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	412.6
PM7_COSMO_Volue_cubic_ang	489.56
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-5.2695
PM7_Electronigativity_ev	5.2695
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	3.563150295136661
OPENEYE_Name	6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5~{H}-pyrazolo[5,4-d]pyrimidin-4-one
SMILES	c1cc(c(cc1Cc2nc3c(c(nn3c4c(cc(cc4Cl)Cl)Cl)CC)c(=O)[nH]2)O)O
Canonical_SMILES	CCc1nn(c2c1c(=O)[nH]c(n2)Cc1ccc(c(c1)O)O)c1c(Cl)cc(cc1Cl)Cl
InChI	1/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)/f/h25H
InChI_3D	1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)
AuxInfo	1/1/N:18,20,1,2,3,19,4,5,7,11,12,13,14,9,10,17,6,8,15,16,28,29,30,22,24,21,23,26,27,25/E:(7,8)(11,12)(22,23)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNOOOClClClHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;;s2;s3d9;d4s5;s4d8;d5s8;s6;d6;s6;;;s7s17;s14s18;d14;s15d17;s8s15s21;s16s17;d16;s9;s10;s11;s12;s13;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s20;s20;s24;s26;s27;/rC:-2.5987,-3.5162,0;-3.4619,-4.0212,0;-3.4706,-2.016,0;3.4276,-3.9346,0;1.779,-4.4755,0;.868,-.5079,0;-2.5986,-2.5161,0;2.1348,-2.7774,0;-4.3338,-3.521,0;-4.3426,-2.5159,0;2.7628,-4.6816,0;3.1186,-2.9835,0;1.46,-3.5223,0;1.8258,-.1969,0;.868,-1.515,0;;-.868,-1.5137,0;2.4439,1.7052,0;-1.7333,-2.0149,0;2.1348,.7541,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;-5.1969,-4.0261,0;-5.2101,-2.0184,0;3.076,-5.6313,0;3.7867,-2.2394,0;.4812,-3.3172,0;-2.165,-3.7649,0;-3.4597,-4.5211,0;-3.4706,-1.516,0;3.917,-4.0371,0;1.4466,-4.849,0;1.9684,1.8597,0;2.9194,1.5507,0;2.5984,2.1807,0;-1.9839,-1.5823,0;-1.4827,-2.4476,0;1.6593,.9087,0;2.6104,.5996,0;-1.3017,-.2592,0;-5.194,-4.526,0;-5.6424,-2.2696,0;
Duplicates	DB07606
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07606.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07606.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07606.sdf