CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195001_p0 (108205)

Formula C₁₂H₁₃N₃

MW 199.25

InChIKey DIWVUAYHEYROLA-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 1.74

logP 2.2539

PSA 37.81

MR 60.0427

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.93989

PM7_Total_Energy_ev -2207.00742

PM7_Electronic_Energy_ev -13240.53975

PM7_Dipole_Debye 1.58925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 243.76

PM7_COSMO_Volue_cubic_ang 251.74

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 3.0651795987430503

OPENEYE_Name ~{N}-methyl-1-(4-pyrimidin-2-ylphenyl)methanamine

SMILES c1cc(ccc1c2ncccn2)CNC

Canonical_SMILES CNCc1ccc(cc1)c1ncccn1

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

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

AuxInfo 1/0/N:11,5,3,4,1,2,6,7,12,9,8,10,15,13,14/E:(3,4)(5,6)(7,8)(14,15)/rA:28nCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;s8;;s9;s6d10;d7s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s15;/rC:3.4654,.9976,0;2.6023,2.5026,0;4.3374,1.4977,0;3.4742,3.0027,0;;0,1.0051,0;.8674,-.4976,0;2.6023,1.5026,0;4.3462,2.5028,0;1.7348,1.0051,0;6.084,4.4977,0;5.2137,3.0003,0;.8674,1.5126,0;1.7348,0,0;6.0812,3.4977,0;3.4632,.4976,0;2.1696,2.7532,0;4.7689,1.2451,0;3.4742,3.5027,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;6.584,4.4963,0;5.584,4.4992,0;6.0855,4.9977,0;5.4624,2.5665,0;4.9649,3.434,0;6.5134,3.2465,0;

Duplicates ChEBI195001_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195001_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195001_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195001_p0.sdf

Formula	C₁₂H₁₃N₃
MW	199.25
InChIKey	DIWVUAYHEYROLA-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	1.74
logP	2.2539
PSA	37.81
MR	60.0427
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.93989
PM7_Total_Energy_ev	-2207.00742
PM7_Electronic_Energy_ev	-13240.53975
PM7_Dipole_Debye	1.58925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	243.76
PM7_COSMO_Volue_cubic_ang	251.74
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	3.0651795987430503
OPENEYE_Name	~{N}-methyl-1-(4-pyrimidin-2-ylphenyl)methanamine
SMILES	c1cc(ccc1c2ncccn2)CNC
Canonical_SMILES	CNCc1ccc(cc1)c1ncccn1
InChI	1/C12H13N3/c1-13-9-10-3-5-11(6-4-10)12-14-7-2-8-15-12/h2-8,13H,9H2,1H3
InChI_3D	1S/C12H13N3/c1-13-9-10-3-5-11(6-4-10)12-14-7-2-8-15-12/h2-8,13H,9H2,1H3
AuxInfo	1/0/N:11,5,3,4,1,2,6,7,12,9,8,10,15,13,14/E:(3,4)(5,6)(7,8)(14,15)/rA:28nCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;s8;;s9;s6d10;d7s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s15;/rC:3.4654,.9976,0;2.6023,2.5026,0;4.3374,1.4977,0;3.4742,3.0027,0;;0,1.0051,0;.8674,-.4976,0;2.6023,1.5026,0;4.3462,2.5028,0;1.7348,1.0051,0;6.084,4.4977,0;5.2137,3.0003,0;.8674,1.5126,0;1.7348,0,0;6.0812,3.4977,0;3.4632,.4976,0;2.1696,2.7532,0;4.7689,1.2451,0;3.4742,3.5027,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;6.584,4.4963,0;5.584,4.4992,0;6.0855,4.9977,0;5.4624,2.5665,0;4.9649,3.434,0;6.5134,3.2465,0;
Duplicates	ChEBI195001_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195001_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195001_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195001_p0.sdf