CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194995_p7 (108196)

Formula C₁₃H₁₅N₂

MW 199.27

InChIKey PXCMPGTVPUZXRO-GZSZVKISNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 1.4418

PSA 29.5

MR 63.5054

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.49962

PM7_Total_Energy_ev -2164.41279

PM7_Electronic_Energy_ev -13566.80358

PM7_Dipole_Debye 17.62174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.65

PM7_LUMO_Energy_ev -4.309

PM7_COSMO_Area_square_ang 250.99

PM7_COSMO_Volue_cubic_ang 262.67

PM7_Electron_Affinity_ev 4.309

PM7_Ionization_Energy_ev 12.65

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -8.4795

PM7_Electronigativity_ev 8.4795

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 8.620299754226112

OPENEYE_Name methyl-[[3-(4-pyridyl)phenyl]methyl]ammonium

SMILES c1cc(cc(c1)C[NH2+]C)c2ccncc2

Canonical_SMILES C[NH2+]Cc1cccc(c1)c1ccncc1

InChI 1/C13H14N2/c1-14-10-11-3-2-4-13(9-11)12-5-7-15-8-6-12/h2-9,14H,10H2,1H3/p+1/fC13H15N2/h14H/q+1

InChI_3D 1S/C13H14N2/c1-14-10-11-3-2-4-13(9-11)12-5-7-15-8-6-12/h2-9,14H,10H2,1H3/p+1

AuxInfo 1/1/N:12,1,3,2,4,5,7,8,6,13,11,10,9,15,14/E:(5,6)(7,8)/F:m/E:m/rA:30nCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2d6;s4d5s9;d3s6;;s11;s7d8;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s15;s15;/rC:-.8697,-2.5013,0;-.8653,-1.5013,0;.0001,-3.0052,0;-.8675,.4975,0;.8675,.4975,0;.8698,-1.5039,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;.8743,-2.509,0;3.4702,-4.0128,0;1.7396,-3.0103,0;0,2.0104,0;2.6049,-3.5115,0;-1.3034,-2.75,0;-1.298,-1.2506,0;-.0021,-3.5052,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,-1.2532,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2195,-4.4454,0;3.7208,-3.5801,0;3.9028,-4.2634,0;1.4889,-3.4429,0;1.9902,-2.5776,0;2.8555,-3.0789,0;2.3542,-3.9442,0;

Duplicates ChEBI194995_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194995_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194995_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194995_p7.sdf

Formula	C₁₃H₁₅N₂
MW	199.27
InChIKey	PXCMPGTVPUZXRO-GZSZVKISNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	1.4418
PSA	29.5
MR	63.5054
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.49962
PM7_Total_Energy_ev	-2164.41279
PM7_Electronic_Energy_ev	-13566.80358
PM7_Dipole_Debye	17.62174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.65
PM7_LUMO_Energy_ev	-4.309
PM7_COSMO_Area_square_ang	250.99
PM7_COSMO_Volue_cubic_ang	262.67
PM7_Electron_Affinity_ev	4.309
PM7_Ionization_Energy_ev	12.65
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-8.4795
PM7_Electronigativity_ev	8.4795
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	8.620299754226112
OPENEYE_Name	methyl-[[3-(4-pyridyl)phenyl]methyl]ammonium
SMILES	c1cc(cc(c1)C[NH2+]C)c2ccncc2
Canonical_SMILES	C[NH2+]Cc1cccc(c1)c1ccncc1
InChI	1/C13H14N2/c1-14-10-11-3-2-4-13(9-11)12-5-7-15-8-6-12/h2-9,14H,10H2,1H3/p+1/fC13H15N2/h14H/q+1
InChI_3D	1S/C13H14N2/c1-14-10-11-3-2-4-13(9-11)12-5-7-15-8-6-12/h2-9,14H,10H2,1H3/p+1
AuxInfo	1/1/N:12,1,3,2,4,5,7,8,6,13,11,10,9,15,14/E:(5,6)(7,8)/F:m/E:m/rA:30nCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2d6;s4d5s9;d3s6;;s11;s7d8;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s15;s15;/rC:-.8697,-2.5013,0;-.8653,-1.5013,0;.0001,-3.0052,0;-.8675,.4975,0;.8675,.4975,0;.8698,-1.5039,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;.8743,-2.509,0;3.4702,-4.0128,0;1.7396,-3.0103,0;0,2.0104,0;2.6049,-3.5115,0;-1.3034,-2.75,0;-1.298,-1.2506,0;-.0021,-3.5052,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,-1.2532,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2195,-4.4454,0;3.7208,-3.5801,0;3.9028,-4.2634,0;1.4889,-3.4429,0;1.9902,-2.5776,0;2.8555,-3.0789,0;2.3542,-3.9442,0;
Duplicates	ChEBI194995_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194995_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194995_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194995_p7.sdf