CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194978_p0 (108170)

Formula C₇H₁₀N₂

MW 122.17

InChIKey MCSAQVGDZLPTBS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.1919

PSA 24.92

MR 36.8117

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.95784

PM7_Total_Energy_ev -1366.60323

PM7_Electronic_Energy_ev -6657.07992

PM7_Dipole_Debye 2.39337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 169.14

PM7_COSMO_Volue_cubic_ang 162.56

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 9.146

PM7_Global_Hardness_ev 4.573

PM7_Global_Softness_ev 0.21867483052700634

PM7_Chemical_Potential_ev -4.746

PM7_Electronigativity_ev 4.746

PM7_Back_Donation_Energy_ev -1.14325

PM7_Electrophilicity_ev 2.4627723595014213

OPENEYE_Name ~{N}-methyl-1-(3-pyridyl)methanamine

SMILES c1cc(cnc1)CNC

Canonical_SMILES CNCc1cccnc1

InChI 1/C7H10N2/c1-8-5-7-3-2-4-9-6-7/h2-4,6,8H,5H2,1H3

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

AuxInfo 1/0/N:6,1,2,3,7,4,5,9,8/rA:19nCCCCCCCNNHHHHHHHHHH/rB:d1;s1;;s2d4;;s5;d3s4;s6s7;s1;s2;s3;s4;s6;s6;s6;s7;s7;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5966,-1.505,0;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;3.0966,-1.5057,0;2.0966,-1.5043,0;2.5959,-2.005,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;

Duplicates ChEBI194978_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194978_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194978_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194978_p0.sdf

Formula	C₇H₁₀N₂
MW	122.17
InChIKey	MCSAQVGDZLPTBS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.1919
PSA	24.92
MR	36.8117
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.95784
PM7_Total_Energy_ev	-1366.60323
PM7_Electronic_Energy_ev	-6657.07992
PM7_Dipole_Debye	2.39337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	169.14
PM7_COSMO_Volue_cubic_ang	162.56
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	9.146
PM7_Global_Hardness_ev	4.573
PM7_Global_Softness_ev	0.21867483052700634
PM7_Chemical_Potential_ev	-4.746
PM7_Electronigativity_ev	4.746
PM7_Back_Donation_Energy_ev	-1.14325
PM7_Electrophilicity_ev	2.4627723595014213
OPENEYE_Name	~{N}-methyl-1-(3-pyridyl)methanamine
SMILES	c1cc(cnc1)CNC
Canonical_SMILES	CNCc1cccnc1
InChI	1/C7H10N2/c1-8-5-7-3-2-4-9-6-7/h2-4,6,8H,5H2,1H3
InChI_3D	1S/C7H10N2/c1-8-5-7-3-2-4-9-6-7/h2-4,6,8H,5H2,1H3
AuxInfo	1/0/N:6,1,2,3,7,4,5,9,8/rA:19nCCCCCCCNNHHHHHHHHHH/rB:d1;s1;;s2d4;;s5;d3s4;s6s7;s1;s2;s3;s4;s6;s6;s6;s7;s7;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5966,-1.505,0;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;3.0966,-1.5057,0;2.0966,-1.5043,0;2.5959,-2.005,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;
Duplicates	ChEBI194978_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194978_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194978_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194978_p0.sdf