CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07324 (6744)

Formula C₁₇H₁₅N₅O₂

MW 321.34

InChIKey ZUJWSOPIDUWELP-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 1.9196

PSA 98.97

MR 89.8811

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.47357

PM7_Total_Energy_ev -3808.68831

PM7_Electronic_Energy_ev -27521.23976

PM7_Dipole_Debye 4.4407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 339.12

PM7_COSMO_Volue_cubic_ang 373.73

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.971

PM7_Electronigativity_ev 4.971

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 3.0590295865313197

OPENEYE_Name 3-[[2-[2-(2-amino-6-methyl-pyrimidin-4-yl)ethynyl]phenyl]methylamino]oxazol-2-one

SMILES C(#Cc1cc(nc(n1)N)C)c2ccccc2CNn3ccoc3=O

Canonical_SMILES Cc1nc(N)nc(c1)C#Cc1ccccc1CNn1ccoc1=O

InChI 1/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)/f/h18H2

InChI_3D 1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)

AuxInfo 1/1/N:16,3,4,5,6,1,2,13,14,7,17,11,8,10,9,12,15,21,22,19,18,20,23,24/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;;s1d5;s2d7;d6s8;s7;;;d13;;s11;s10;s9d12;d11s12;s13s15;s12;s17s20;d15;s14s15;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s21;s21;s22;/rC:-1.7349,2.0001,0;-.8675,1.5026,0;-4.3375,2.4874,0;-4.3462,3.4874,0;-3.47,1.9899,0;-3.4787,3.995,0;;-2.6024,2.4976,0;0,1.0051,0;-2.6023,3.5027,0;.8674,-.4976,0;1.7348,1.0051,0;-1.6962,6.0957,0;-1.3913,7.0482,0;-.0744,6.1054,0;.8674,-1.4976,0;-1.7392,4.0078,0;.8674,1.5126,0;1.7348,0,0;-.882,5.5128,0;3.2529,1.8757,0;-.8762,4.5128,0;.8784,5.8017,0;-.3911,7.0586,0;-4.769,2.2349,0;-4.7811,3.7342,0;-3.4678,1.4899,0;-3.4831,4.495,0;-.4327,-.2506,0;-2.1709,5.9386,0;-1.6882,7.4505,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;-1.9918,4.4393,0;-1.4867,3.5762,0;3.2543,2.3757,0;3.6852,1.6245,0;-.4417,4.2654,0;

Duplicates DB07324

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07324.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07324.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07324.sdf

Formula	C₁₇H₁₅N₅O₂
MW	321.34
InChIKey	ZUJWSOPIDUWELP-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	1.9196
PSA	98.97
MR	89.8811
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.47357
PM7_Total_Energy_ev	-3808.68831
PM7_Electronic_Energy_ev	-27521.23976
PM7_Dipole_Debye	4.4407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	339.12
PM7_COSMO_Volue_cubic_ang	373.73
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.971
PM7_Electronigativity_ev	4.971
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	3.0590295865313197
OPENEYE_Name	3-[[2-[2-(2-amino-6-methyl-pyrimidin-4-yl)ethynyl]phenyl]methylamino]oxazol-2-one
SMILES	C(#Cc1cc(nc(n1)N)C)c2ccccc2CNn3ccoc3=O
Canonical_SMILES	Cc1nc(N)nc(c1)C#Cc1ccccc1CNn1ccoc1=O
InChI	1/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)/f/h18H2
InChI_3D	1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)
AuxInfo	1/1/N:16,3,4,5,6,1,2,13,14,7,17,11,8,10,9,12,15,21,22,19,18,20,23,24/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;;s1d5;s2d7;d6s8;s7;;;d13;;s11;s10;s9d12;d11s12;s13s15;s12;s17s20;d15;s14s15;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s21;s21;s22;/rC:-1.7349,2.0001,0;-.8675,1.5026,0;-4.3375,2.4874,0;-4.3462,3.4874,0;-3.47,1.9899,0;-3.4787,3.995,0;;-2.6024,2.4976,0;0,1.0051,0;-2.6023,3.5027,0;.8674,-.4976,0;1.7348,1.0051,0;-1.6962,6.0957,0;-1.3913,7.0482,0;-.0744,6.1054,0;.8674,-1.4976,0;-1.7392,4.0078,0;.8674,1.5126,0;1.7348,0,0;-.882,5.5128,0;3.2529,1.8757,0;-.8762,4.5128,0;.8784,5.8017,0;-.3911,7.0586,0;-4.769,2.2349,0;-4.7811,3.7342,0;-3.4678,1.4899,0;-3.4831,4.495,0;-.4327,-.2506,0;-2.1709,5.9386,0;-1.6882,7.4505,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;-1.9918,4.4393,0;-1.4867,3.5762,0;3.2543,2.3757,0;3.6852,1.6245,0;-.4417,4.2654,0;
Duplicates	DB07324
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07324.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07324.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07324.sdf