CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194734_p0 (107911)

Formula C₁₂H₁₅N₃

MW 201.27

InChIKey PARNNKGLJSIUFI-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 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.6481

PSA 43.84

MR 61.1694

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.00849

PM7_Total_Energy_ev -2233.97815

PM7_Electronic_Energy_ev -14080.3936

PM7_Dipole_Debye 2.69555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 247.82

PM7_COSMO_Volue_cubic_ang 258.64

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -4.694

PM7_Electronigativity_ev 4.694

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 2.632453524492234

OPENEYE_Name [4-(3,5-dimethylpyrazol-1-yl)phenyl]methanamine

SMILES c1cc(ccc1CN)n2c(cc(n2)C)C

Canonical_SMILES NCc1ccc(cc1)n1nc(cc1C)C

InChI 1/C12H15N3/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12/h3-7H,8,13H2,1-2H3

InChI_3D 1S/C12H15N3/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12/h3-7H,8,13H2,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,4,5,12,8,9,6,7,15,13,14/E:(3,4)(5,6)/rA:30nCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;s9;s6;d8;s7s9s13;s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;/rC:3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;;4.1777,1.8781,0;2.2648,1.2595,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.5883,-.8097,0;5.1292,2.1857,0;.5008,1.5426,0;1.3133,.9518,0;6.0806,2.4934,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;5.283,1.71,0;4.9753,2.6615,0;6.4517,2.1583,0;6.1853,2.9823,0;

Duplicates ChEBI194734_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194734_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194734_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194734_p0.sdf

Formula	C₁₂H₁₅N₃
MW	201.27
InChIKey	PARNNKGLJSIUFI-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	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.6481
PSA	43.84
MR	61.1694
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.00849
PM7_Total_Energy_ev	-2233.97815
PM7_Electronic_Energy_ev	-14080.3936
PM7_Dipole_Debye	2.69555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	247.82
PM7_COSMO_Volue_cubic_ang	258.64
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-4.694
PM7_Electronigativity_ev	4.694
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	2.632453524492234
OPENEYE_Name	[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanamine
SMILES	c1cc(ccc1CN)n2c(cc(n2)C)C
Canonical_SMILES	NCc1ccc(cc1)n1nc(cc1C)C
InChI	1/C12H15N3/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12/h3-7H,8,13H2,1-2H3
InChI_3D	1S/C12H15N3/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12/h3-7H,8,13H2,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,4,5,12,8,9,6,7,15,13,14/E:(3,4)(5,6)/rA:30nCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;s9;s6;d8;s7s9s13;s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;/rC:3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;;4.1777,1.8781,0;2.2648,1.2595,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.5883,-.8097,0;5.1292,2.1857,0;.5008,1.5426,0;1.3133,.9518,0;6.0806,2.4934,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;5.283,1.71,0;4.9753,2.6615,0;6.4517,2.1583,0;6.1853,2.9823,0;
Duplicates	ChEBI194734_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194734_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194734_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194734_p0.sdf