CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194978_p7 (108171)

Formula C₇H₁₁N₂

MW 123.18

InChIKey MCSAQVGDZLPTBS-IPSMKYAPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

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 0.56

logP -0.2252

PSA 29.5

MR 38.0694

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.48439

PM7_Total_Energy_ev -1373.48303

PM7_Electronic_Energy_ev -6897.09379

PM7_Dipole_Debye 10.1993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.999

PM7_LUMO_Energy_ev -4.602

PM7_COSMO_Area_square_ang 172.26

PM7_COSMO_Volue_cubic_ang 166.82

PM7_Electron_Affinity_ev 4.602

PM7_Ionization_Energy_ev 13.999

PM7_Energy_Gap_ev 9.397

PM7_Global_Hardness_ev 4.6985

PM7_Global_Softness_ev 0.21283388315419816

PM7_Chemical_Potential_ev -9.3005

PM7_Electronigativity_ev 9.3005

PM7_Back_Donation_Energy_ev -1.174625

PM7_Electrophilicity_ev 9.204990981164201

OPENEYE_Name methyl(3-pyridylmethyl)ammonium

SMILES c1cc(cnc1)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1cccnc1

InChI 1/C7H10N2/c1-8-5-7-3-2-4-9-6-7/h2-4,6,8H,5H2,1H3/p+1/fC7H11N2/h8H/q+1

InChI_3D 1S/C7H10N2/c1-8-5-7-3-2-4-9-6-7/h2-4,6,8H,5H2,1H3/p+1

AuxInfo 1/1/N:6,1,2,3,7,4,5,9,8/F:m/rA:20nCCCCCCCNN+HHHHHHHHHHH/rB:d1;s1;;s2d4;;s5;d3s4;s6s7;s1;s2;s3;s4;s6;s6;s6;s7;s7;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4634,-1.0063,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;

Duplicates ChEBI194978_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194978_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194978_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194978_p7.sdf

Formula	C₇H₁₁N₂
MW	123.18
InChIKey	MCSAQVGDZLPTBS-IPSMKYAPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
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	0.56
logP	-0.2252
PSA	29.5
MR	38.0694
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.48439
PM7_Total_Energy_ev	-1373.48303
PM7_Electronic_Energy_ev	-6897.09379
PM7_Dipole_Debye	10.1993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.999
PM7_LUMO_Energy_ev	-4.602
PM7_COSMO_Area_square_ang	172.26
PM7_COSMO_Volue_cubic_ang	166.82
PM7_Electron_Affinity_ev	4.602
PM7_Ionization_Energy_ev	13.999
PM7_Energy_Gap_ev	9.397
PM7_Global_Hardness_ev	4.6985
PM7_Global_Softness_ev	0.21283388315419816
PM7_Chemical_Potential_ev	-9.3005
PM7_Electronigativity_ev	9.3005
PM7_Back_Donation_Energy_ev	-1.174625
PM7_Electrophilicity_ev	9.204990981164201
OPENEYE_Name	methyl(3-pyridylmethyl)ammonium
SMILES	c1cc(cnc1)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1cccnc1
InChI	1/C7H10N2/c1-8-5-7-3-2-4-9-6-7/h2-4,6,8H,5H2,1H3/p+1/fC7H11N2/h8H/q+1
InChI_3D	1S/C7H10N2/c1-8-5-7-3-2-4-9-6-7/h2-4,6,8H,5H2,1H3/p+1
AuxInfo	1/1/N:6,1,2,3,7,4,5,9,8/F:m/rA:20nCCCCCCCNN+HHHHHHHHHHH/rB:d1;s1;;s2d4;;s5;d3s4;s6s7;s1;s2;s3;s4;s6;s6;s6;s7;s7;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4634,-1.0063,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;
Duplicates	ChEBI194978_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194978_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194978_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194978_p7.sdf