CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194972_p0 (108163)

Formula C₁₂H₁₅N₃

MW 201.27

InChIKey BQLXMVISWVMAID-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.0417

PSA 29.85

MR 60.5507

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.52816

PM7_Total_Energy_ev -2233.4017

PM7_Electronic_Energy_ev -13864.92868

PM7_Dipole_Debye 2.77656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -0.168

PM7_COSMO_Area_square_ang 252.03

PM7_COSMO_Volue_cubic_ang 267.04

PM7_Electron_Affinity_ev 0.168

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 9.051

PM7_Global_Hardness_ev 4.5255

PM7_Global_Softness_ev 0.22097005855706553

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -1.131375

PM7_Electrophilicity_ev 2.4338683294663572

OPENEYE_Name ~{N}-methyl-1-[4-(pyrazol-1-ylmethyl)phenyl]methanamine

SMILES c1cc(ccc1Cn2cccn2)CNC

Canonical_SMILES CNCc1ccc(cc1)Cn1cccn1

InChI 1/C12H15N3/c1-13-9-11-3-5-12(6-4-11)10-15-8-2-7-14-15/h2-8,13H,9-10H2,1H3

InChI_3D 1S/C12H15N3/c1-13-9-11-3-5-12(6-4-11)10-15-8-2-7-14-15/h2-8,13H,9-10H2,1H3

AuxInfo 1/0/N:10,5,3,4,1,2,6,7,12,11,9,8,15,13,14/E:(3,4)(5,6)/rA:30nCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;d5;s1d2;s3d4;;s8;s9;d6;s7s11s13;s10s12;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s12;s12;s15;/rC:3.9566,.8948,0;3.4227,2.5457,0;4.913,1.2041,0;4.3792,2.8549,0;;-.3065,.9518,0;1.0015,0,0;3.2163,1.5672,0;5.1292,2.1857,0;7.2414,3.779,0;2.2648,1.2595,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;7.0321,2.8011,0;3.8512,.406,0;3.0511,2.8802,0;5.2831,.8679,0;4.4824,3.3442,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;7.7303,3.6743,0;6.7525,3.8836,0;7.3461,4.2679,0;2.4186,.7837,0;2.1109,1.7352,0;6.2345,2.0177,0;5.9268,2.9692,0;7.4032,2.466,0;

Duplicates ChEBI194972_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194972_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194972_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194972_p0.sdf

Formula	C₁₂H₁₅N₃
MW	201.27
InChIKey	BQLXMVISWVMAID-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.0417
PSA	29.85
MR	60.5507
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.52816
PM7_Total_Energy_ev	-2233.4017
PM7_Electronic_Energy_ev	-13864.92868
PM7_Dipole_Debye	2.77656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-0.168
PM7_COSMO_Area_square_ang	252.03
PM7_COSMO_Volue_cubic_ang	267.04
PM7_Electron_Affinity_ev	0.168
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	9.051
PM7_Global_Hardness_ev	4.5255
PM7_Global_Softness_ev	0.22097005855706553
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-1.131375
PM7_Electrophilicity_ev	2.4338683294663572
OPENEYE_Name	~{N}-methyl-1-[4-(pyrazol-1-ylmethyl)phenyl]methanamine
SMILES	c1cc(ccc1Cn2cccn2)CNC
Canonical_SMILES	CNCc1ccc(cc1)Cn1cccn1
InChI	1/C12H15N3/c1-13-9-11-3-5-12(6-4-11)10-15-8-2-7-14-15/h2-8,13H,9-10H2,1H3
InChI_3D	1S/C12H15N3/c1-13-9-11-3-5-12(6-4-11)10-15-8-2-7-14-15/h2-8,13H,9-10H2,1H3
AuxInfo	1/0/N:10,5,3,4,1,2,6,7,12,11,9,8,15,13,14/E:(3,4)(5,6)/rA:30nCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;d5;s1d2;s3d4;;s8;s9;d6;s7s11s13;s10s12;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s12;s12;s15;/rC:3.9566,.8948,0;3.4227,2.5457,0;4.913,1.2041,0;4.3792,2.8549,0;;-.3065,.9518,0;1.0015,0,0;3.2163,1.5672,0;5.1292,2.1857,0;7.2414,3.779,0;2.2648,1.2595,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;7.0321,2.8011,0;3.8512,.406,0;3.0511,2.8802,0;5.2831,.8679,0;4.4824,3.3442,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;7.7303,3.6743,0;6.7525,3.8836,0;7.3461,4.2679,0;2.4186,.7837,0;2.1109,1.7352,0;6.2345,2.0177,0;5.9268,2.9692,0;7.4032,2.466,0;
Duplicates	ChEBI194972_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194972_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194972_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194972_p0.sdf