CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194972_p7 (108164)

Formula C₁₂H₁₆N₃

MW 202.28

InChIKey BQLXMVISWVMAID-DZPPOALKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 0.6246

PSA 34.43

MR 61.8084

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 220.56193

PM7_Total_Energy_ev -2240.43128

PM7_Electronic_Energy_ev -14209.13997

PM7_Dipole_Debye 16.49043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.879

PM7_LUMO_Energy_ev -4.309

PM7_COSMO_Area_square_ang 255.07

PM7_COSMO_Volue_cubic_ang 268.75

PM7_Electron_Affinity_ev 4.309

PM7_Ionization_Energy_ev 11.879

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -8.094

PM7_Electronigativity_ev 8.094

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 8.654271598414795

OPENEYE_Name methyl-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]ammonium

SMILES c1cc(ccc1Cn2cccn2)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1ccc(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/p+1/fC12H16N3/h13H/q+1

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/p+1

AuxInfo 1/1/N:10,5,3,4,1,2,6,7,12,11,9,8,15,13,14/E:(3,4)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHH/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;s15;/rC:3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;;-.3065,.9518,0;1.0015,0,0;3.2163,1.5672,0;5.1292,2.1857,0;7.9836,3.1088,0;2.2648,1.2595,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;7.0321,2.8011,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;7.8298,3.5845,0;8.1375,2.633,0;8.4594,3.2626,0;2.4186,.7837,0;2.1109,1.7352,0;5.9268,2.9692,0;6.2345,2.0177,0;7.186,2.3254,0;6.8783,3.2768,0;

Duplicates ChEBI194972_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194972_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194972_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194972_p7.sdf

Formula	C₁₂H₁₆N₃
MW	202.28
InChIKey	BQLXMVISWVMAID-DZPPOALKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	0.6246
PSA	34.43
MR	61.8084
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	220.56193
PM7_Total_Energy_ev	-2240.43128
PM7_Electronic_Energy_ev	-14209.13997
PM7_Dipole_Debye	16.49043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.879
PM7_LUMO_Energy_ev	-4.309
PM7_COSMO_Area_square_ang	255.07
PM7_COSMO_Volue_cubic_ang	268.75
PM7_Electron_Affinity_ev	4.309
PM7_Ionization_Energy_ev	11.879
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-8.094
PM7_Electronigativity_ev	8.094
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	8.654271598414795
OPENEYE_Name	methyl-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]ammonium
SMILES	c1cc(ccc1Cn2cccn2)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1ccc(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/p+1/fC12H16N3/h13H/q+1
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/p+1
AuxInfo	1/1/N:10,5,3,4,1,2,6,7,12,11,9,8,15,13,14/E:(3,4)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHH/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;s15;/rC:3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;;-.3065,.9518,0;1.0015,0,0;3.2163,1.5672,0;5.1292,2.1857,0;7.9836,3.1088,0;2.2648,1.2595,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;7.0321,2.8011,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;7.8298,3.5845,0;8.1375,2.633,0;8.4594,3.2626,0;2.4186,.7837,0;2.1109,1.7352,0;5.9268,2.9692,0;6.2345,2.0177,0;7.186,2.3254,0;6.8783,3.2768,0;
Duplicates	ChEBI194972_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194972_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194972_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194972_p7.sdf