CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01788_s0_p0 (2017)

Formula C₆H₇N₃

MW 121.14

InChIKey AXFPKNUSOMMYRV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP -0.0064

PSA 48.57

MR 45.9807

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.02442

PM7_Total_Energy_ev -1388.10289

PM7_Electronic_Energy_ev -6451.13304

PM7_Dipole_Debye 2.84078

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.044

PM7_LUMO_Energy_ev -1.797

PM7_COSMO_Area_square_ang 157.71

PM7_COSMO_Volue_cubic_ang 151.19

PM7_Electron_Affinity_ev 1.797

PM7_Ionization_Energy_ev 10.044

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -5.9205

PM7_Electronigativity_ev 5.9205

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 4.250311658785013

OPENEYE_Name 2-methyl-5-methylene-pyrimidin-4-imine

SMILES C1=NC(=NC(=N)C1=C)C

Canonical_SMILES CC1=NC(=N)C(=C)C=N1

InChI 1/C6H7N3/c1-4-3-8-5(2)9-6(4)7/h3,7H,1H2,2H3

InChI_3D 1S/C6H7N3/c1-4-3-8-5(2)9-6(4)7/h3,7H,1H2,2H3/b7-6-

AuxInfo 1/0/N:5,6,1,2,4,3,9,7,8/rA:16nCCCCCCNNNHHHHHHH/rB:s1;s2;;d2;s4;d1s4;s3d4;w3;s1;s5;s5;s6;s6;s6;s9;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-.4337,1.2538,0;-.8646,-1.0012,0;-1.2987,-.2518,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;1.3004,-1.7476,0;

Duplicates DB01788_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01788_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01788_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01788_s0_p0.sdf

Formula	C₆H₇N₃
MW	121.14
InChIKey	AXFPKNUSOMMYRV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	-0.0064
PSA	48.57
MR	45.9807
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.02442
PM7_Total_Energy_ev	-1388.10289
PM7_Electronic_Energy_ev	-6451.13304
PM7_Dipole_Debye	2.84078
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.044
PM7_LUMO_Energy_ev	-1.797
PM7_COSMO_Area_square_ang	157.71
PM7_COSMO_Volue_cubic_ang	151.19
PM7_Electron_Affinity_ev	1.797
PM7_Ionization_Energy_ev	10.044
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-5.9205
PM7_Electronigativity_ev	5.9205
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	4.250311658785013
OPENEYE_Name	2-methyl-5-methylene-pyrimidin-4-imine
SMILES	C1=NC(=NC(=N)C1=C)C
Canonical_SMILES	CC1=NC(=N)C(=C)C=N1
InChI	1/C6H7N3/c1-4-3-8-5(2)9-6(4)7/h3,7H,1H2,2H3
InChI_3D	1S/C6H7N3/c1-4-3-8-5(2)9-6(4)7/h3,7H,1H2,2H3/b7-6-
AuxInfo	1/0/N:5,6,1,2,4,3,9,7,8/rA:16nCCCCCCNNNHHHHHHH/rB:s1;s2;;d2;s4;d1s4;s3d4;w3;s1;s5;s5;s6;s6;s6;s9;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-.4337,1.2538,0;-.8646,-1.0012,0;-1.2987,-.2518,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;1.3004,-1.7476,0;
Duplicates	DB01788_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01788_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01788_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01788_s0_p0.sdf