CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194999_p0 (108203)

Formula C₁₂H₁₃N₃

MW 199.25

InChIKey AKANTTBTKVSRKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.2539

PSA 37.81

MR 60.0427

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.69884

PM7_Total_Energy_ev -2207.1005

PM7_Electronic_Energy_ev -13215.67668

PM7_Dipole_Debye 4.44721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 244.25

PM7_COSMO_Volue_cubic_ang 254.4

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 8.438

PM7_Global_Hardness_ev 4.219

PM7_Global_Softness_ev 0.23702299123014933

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -1.05475

PM7_Electrophilicity_ev 3.0523376392510073

OPENEYE_Name ~{N}-methyl-1-(4-pyrimidin-5-ylphenyl)methanamine

SMILES c1cc(ccc1c2cncnc2)CNC

Canonical_SMILES CNCc1ccc(cc1)c1cncnc1

InChI 1/C12H13N3/c1-13-6-10-2-4-11(5-3-10)12-7-14-9-15-8-12/h2-5,7-9,13H,6H2,1H3

InChI_3D 1S/C12H13N3/c1-13-6-10-2-4-11(5-3-10)12-7-14-9-15-8-12/h2-5,7-9,13H,6H2,1H3

AuxInfo 1/0/N:11,3,4,1,2,12,5,6,7,10,8,9,15,13,14/E:(2,3)(4,5)(7,8)(14,15)/rA:28nCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;;s10;s5d7;d6s7;s11s12;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s15;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;;-2.605,-1.5088,0;-4.3343,-3.5112,0;-3.4703,-2.01,0;.8674,1.5126,0;1.7348,0,0;-4.3357,-2.5112,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-4.8343,-3.5119,0;-3.8343,-3.5105,0;-4.3336,-4.0112,0;-3.7209,-1.5773,0;-3.2197,-2.4427,0;-4.769,-2.2618,0;

Duplicates ChEBI194999_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194999_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194999_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194999_p0.sdf

Formula	C₁₂H₁₃N₃
MW	199.25
InChIKey	AKANTTBTKVSRKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.2539
PSA	37.81
MR	60.0427
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.69884
PM7_Total_Energy_ev	-2207.1005
PM7_Electronic_Energy_ev	-13215.67668
PM7_Dipole_Debye	4.44721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	244.25
PM7_COSMO_Volue_cubic_ang	254.4
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	8.438
PM7_Global_Hardness_ev	4.219
PM7_Global_Softness_ev	0.23702299123014933
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-1.05475
PM7_Electrophilicity_ev	3.0523376392510073
OPENEYE_Name	~{N}-methyl-1-(4-pyrimidin-5-ylphenyl)methanamine
SMILES	c1cc(ccc1c2cncnc2)CNC
Canonical_SMILES	CNCc1ccc(cc1)c1cncnc1
InChI	1/C12H13N3/c1-13-6-10-2-4-11(5-3-10)12-7-14-9-15-8-12/h2-5,7-9,13H,6H2,1H3
InChI_3D	1S/C12H13N3/c1-13-6-10-2-4-11(5-3-10)12-7-14-9-15-8-12/h2-5,7-9,13H,6H2,1H3
AuxInfo	1/0/N:11,3,4,1,2,12,5,6,7,10,8,9,15,13,14/E:(2,3)(4,5)(7,8)(14,15)/rA:28nCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;;s10;s5d7;d6s7;s11s12;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s15;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;;-2.605,-1.5088,0;-4.3343,-3.5112,0;-3.4703,-2.01,0;.8674,1.5126,0;1.7348,0,0;-4.3357,-2.5112,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-4.8343,-3.5119,0;-3.8343,-3.5105,0;-4.3336,-4.0112,0;-3.7209,-1.5773,0;-3.2197,-2.4427,0;-4.769,-2.2618,0;
Duplicates	ChEBI194999_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194999_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194999_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194999_p0.sdf