CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4045 (1642)

Formula C₁₄H₁₅N₃

MW 225.29

InChIKey HAORKNGNJCEJBX-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

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 2.04

logP 3.479

PSA 37.81

MR 69.0077

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.1779

PM7_Total_Energy_ev -2479.45266

PM7_Electronic_Energy_ev -16362.21908

PM7_Dipole_Debye 2.13054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 270.45

PM7_COSMO_Volue_cubic_ang 285.92

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -4.413

PM7_Electronigativity_ev 4.413

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 2.393041164905382

OPENEYE_Name 4-cyclopropyl-6-methyl-~{N}-phenyl-pyrimidin-2-amine

SMILES c1ccc(cc1)Nc2nc(cc(n2)C)C3CC3

Canonical_SMILES Cc1nc(Nc2ccccc2)nc(c1)C1CC1

InChI 1/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)/f/h16H

InChI_3D 1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)

AuxInfo 1/1/N:14,1,2,3,4,5,11,12,6,9,13,7,8,10,16,17,15/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;;s11;s8s11s12;s9;s8d10;d9s10;s7s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s14;s14;s17;/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;-.5282,2.4453,0;-1.5126,2.2692,0;-.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;-.5297,2.9453,0;-.0355,2.3601,0;-1.9451,2.0184,0;-1.6846,2.7386,0;-1.188,1.1189,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.6037,2.0026,0;

Duplicates ChEBI4045

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4045.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4045.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4045.sdf

Formula	C₁₄H₁₅N₃
MW	225.29
InChIKey	HAORKNGNJCEJBX-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
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	2.04
logP	3.479
PSA	37.81
MR	69.0077
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.1779
PM7_Total_Energy_ev	-2479.45266
PM7_Electronic_Energy_ev	-16362.21908
PM7_Dipole_Debye	2.13054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	270.45
PM7_COSMO_Volue_cubic_ang	285.92
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-4.413
PM7_Electronigativity_ev	4.413
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	2.393041164905382
OPENEYE_Name	4-cyclopropyl-6-methyl-~{N}-phenyl-pyrimidin-2-amine
SMILES	c1ccc(cc1)Nc2nc(cc(n2)C)C3CC3
Canonical_SMILES	Cc1nc(Nc2ccccc2)nc(c1)C1CC1
InChI	1/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)/f/h16H
InChI_3D	1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
AuxInfo	1/1/N:14,1,2,3,4,5,11,12,6,9,13,7,8,10,16,17,15/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;;s11;s8s11s12;s9;s8d10;d9s10;s7s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s14;s14;s17;/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;-.5282,2.4453,0;-1.5126,2.2692,0;-.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;-.5297,2.9453,0;-.0355,2.3601,0;-1.9451,2.0184,0;-1.6846,2.7386,0;-1.188,1.1189,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.6037,2.0026,0;
Duplicates	ChEBI4045
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4045.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4045.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4045.sdf