CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08242 (7816)

Formula C₂₀H₁₈N₆O

MW 358.4

InChIKey OYTBZXSFNNAVKU-ULDHRCHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.691

PSA 84.73

MR 104.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.43738

PM7_Total_Energy_ev -4110.30875

PM7_Electronic_Energy_ev -32091.41446

PM7_Dipole_Debye 3.70429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 378.66

PM7_COSMO_Volue_cubic_ang 420.05

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -4.978

PM7_Electronigativity_ev 4.978

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 3.2199173596673596

OPENEYE_Name ~{N},4-dimethyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)amino]benzamide

SMILES c1ccc(cc1)n2c3c(cn2)c(ncn3)Nc4cc(ccc4C)C(=O)NC

Canonical_SMILES CNC(=O)c1ccc(c(c1)Nc1ncnc2c1cnn2c1ccccc1)C

InChI 1/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25)/f/h21,25H

InChI_3D 1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25)

AuxInfo 1/1/N:19,20,1,2,3,6,7,5,4,8,9,10,13,12,14,11,15,17,16,18,26,23,22,21,25,24,27/E:(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;s9;s4d8;s5;d6s7;s8d13;d11;s11;s12;s13;;d9;d10s16;s10d17;s14s16s21;s15s17;s18s20;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s25;s26;/rC:2.7559,-4.6894,0;1.7772,-4.4843,0;3.4273,-3.9482,0;-2.6071,2.5052,0;-1.7425,3.0077,0;1.4666,-3.5283,0;3.1167,-2.9922,0;-1.7395,1.0026,0;1.8258,-.1969,0;-.868,-1.5137,0;.868,-.5079,0;-2.61,1.5052,0;-.872,2.5051,0;2.1348,-2.7774,0;-.866,1.5,0;.868,-1.515,0;;-4.1268,.6324,0;-.0074,3.0077,0;-4.9906,2.1336,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-4.9921,1.1336,0;-4.1282,-.3676,0;2.9104,-5.1649,0;1.4431,-4.8563,0;3.9162,-4.0529,0;-3.0401,2.7552,0;-1.7432,3.5077,0;.9772,-3.4257,0;3.4524,-2.6216,0;-1.7409,.5026,0;1.9803,.2786,0;-1.3007,-1.7643,0;-.2587,3.44,0;.2439,2.5754,0;.4249,3.259,0;-4.4906,2.1329,0;-5.4906,2.1344,0;-4.9899,2.6336,0;.433,1.25,0;-5.4255,.8843,0;

Duplicates DB08242

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08242.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08242.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08242.sdf

Formula	C₂₀H₁₈N₆O
MW	358.4
InChIKey	OYTBZXSFNNAVKU-ULDHRCHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.691
PSA	84.73
MR	104.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.43738
PM7_Total_Energy_ev	-4110.30875
PM7_Electronic_Energy_ev	-32091.41446
PM7_Dipole_Debye	3.70429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	378.66
PM7_COSMO_Volue_cubic_ang	420.05
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-4.978
PM7_Electronigativity_ev	4.978
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	3.2199173596673596
OPENEYE_Name	~{N},4-dimethyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)amino]benzamide
SMILES	c1ccc(cc1)n2c3c(cn2)c(ncn3)Nc4cc(ccc4C)C(=O)NC
Canonical_SMILES	CNC(=O)c1ccc(c(c1)Nc1ncnc2c1cnn2c1ccccc1)C
InChI	1/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25)/f/h21,25H
InChI_3D	1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25)
AuxInfo	1/1/N:19,20,1,2,3,6,7,5,4,8,9,10,13,12,14,11,15,17,16,18,26,23,22,21,25,24,27/E:(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;s9;s4d8;s5;d6s7;s8d13;d11;s11;s12;s13;;d9;d10s16;s10d17;s14s16s21;s15s17;s18s20;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s25;s26;/rC:2.7559,-4.6894,0;1.7772,-4.4843,0;3.4273,-3.9482,0;-2.6071,2.5052,0;-1.7425,3.0077,0;1.4666,-3.5283,0;3.1167,-2.9922,0;-1.7395,1.0026,0;1.8258,-.1969,0;-.868,-1.5137,0;.868,-.5079,0;-2.61,1.5052,0;-.872,2.5051,0;2.1348,-2.7774,0;-.866,1.5,0;.868,-1.515,0;;-4.1268,.6324,0;-.0074,3.0077,0;-4.9906,2.1336,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-4.9921,1.1336,0;-4.1282,-.3676,0;2.9104,-5.1649,0;1.4431,-4.8563,0;3.9162,-4.0529,0;-3.0401,2.7552,0;-1.7432,3.5077,0;.9772,-3.4257,0;3.4524,-2.6216,0;-1.7409,.5026,0;1.9803,.2786,0;-1.3007,-1.7643,0;-.2587,3.44,0;.2439,2.5754,0;.4249,3.259,0;-4.4906,2.1329,0;-5.4906,2.1344,0;-4.9899,2.6336,0;.433,1.25,0;-5.4255,.8843,0;
Duplicates	DB08242
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08242.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08242.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08242.sdf