CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8674 (3895)

Formula C₁₂H₁₃N₃

MW 199.25

InChIKey ZLIBICFPKPWGIZ-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.91

PSA 37.81

MR 61.5077

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.97154

PM7_Total_Energy_ev -2207.82073

PM7_Electronic_Energy_ev -13513.08208

PM7_Dipole_Debye 2.2335

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -0.332

PM7_COSMO_Area_square_ang 243

PM7_COSMO_Volue_cubic_ang 249.29

PM7_Electron_Affinity_ev 0.332

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -4.413

PM7_Electronigativity_ev 4.413

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 2.3860045332026463

OPENEYE_Name 4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine

SMILES c1ccc(cc1)Nc2nc(cc(n2)C)C

Canonical_SMILES Cc1cc(C)nc(n1)Nc1ccccc1

InChI 1/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)/f/h15H

InChI_3D 1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,8,9,7,10,13,14,15/E:(1,2)(4,5)(6,7)(9,10)(13,14)/F:m/E:m/rA:28nCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;s8;s9;s8d10;d9s10;s7s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s15;/rC:5.205,-.0101,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;;3.4668,1.0001,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;5.6373,-.2614,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.6037,2.0026,0;

Duplicates ChEBI8674

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8674.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8674.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8674.sdf

Formula	C₁₂H₁₃N₃
MW	199.25
InChIKey	ZLIBICFPKPWGIZ-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.91
PSA	37.81
MR	61.5077
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.97154
PM7_Total_Energy_ev	-2207.82073
PM7_Electronic_Energy_ev	-13513.08208
PM7_Dipole_Debye	2.2335
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-0.332
PM7_COSMO_Area_square_ang	243
PM7_COSMO_Volue_cubic_ang	249.29
PM7_Electron_Affinity_ev	0.332
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-4.413
PM7_Electronigativity_ev	4.413
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	2.3860045332026463
OPENEYE_Name	4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine
SMILES	c1ccc(cc1)Nc2nc(cc(n2)C)C
Canonical_SMILES	Cc1cc(C)nc(n1)Nc1ccccc1
InChI	1/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)/f/h15H
InChI_3D	1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,8,9,7,10,13,14,15/E:(1,2)(4,5)(6,7)(9,10)(13,14)/F:m/E:m/rA:28nCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;s8;s9;s8d10;d9s10;s7s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s15;/rC:5.205,-.0101,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;;3.4668,1.0001,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;5.6373,-.2614,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.6037,2.0026,0;
Duplicates	ChEBI8674
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8674.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8674.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8674.sdf