CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191064_m2_p0 (104921)

Formula C₈H₁₁N

MW 121.18

InChIKey RIWRFSMVIUAEBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 1.7969

PSA 12.03

MR 39.0167

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.70821

PM7_Total_Energy_ev -1316.84915

PM7_Electronic_Energy_ev -6588.71388

PM7_Dipole_Debye 1.79635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev 0.229

PM7_COSMO_Area_square_ang 173.27

PM7_COSMO_Volue_cubic_ang 167.38

PM7_Electron_Affinity_ev -0.229

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 9.324

PM7_Global_Hardness_ev 4.662

PM7_Global_Softness_ev 0.2145002145002145

PM7_Chemical_Potential_ev -4.433

PM7_Electronigativity_ev 4.433

PM7_Back_Donation_Energy_ev -1.1655

PM7_Electrophilicity_ev 2.107624302874303

OPENEYE_Name ~{N}-methyl-1-phenyl-methanamine

SMILES c1ccc(cc1)CNC

Canonical_SMILES CNCc1ccccc1

InChI 1/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3

InChI_3D 1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,8,6,9/E:(3,4)(5,6)/rA:20nCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;0,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.5,3.0104,0;-.5,3.0104,0;.433,4.2604,0;

Duplicates ChEBI191064_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191064_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191064_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191064_m2_p0.sdf

Formula	C₈H₁₁N
MW	121.18
InChIKey	RIWRFSMVIUAEBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	1.7969
PSA	12.03
MR	39.0167
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.70821
PM7_Total_Energy_ev	-1316.84915
PM7_Electronic_Energy_ev	-6588.71388
PM7_Dipole_Debye	1.79635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	0.229
PM7_COSMO_Area_square_ang	173.27
PM7_COSMO_Volue_cubic_ang	167.38
PM7_Electron_Affinity_ev	-0.229
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	9.324
PM7_Global_Hardness_ev	4.662
PM7_Global_Softness_ev	0.2145002145002145
PM7_Chemical_Potential_ev	-4.433
PM7_Electronigativity_ev	4.433
PM7_Back_Donation_Energy_ev	-1.1655
PM7_Electrophilicity_ev	2.107624302874303
OPENEYE_Name	~{N}-methyl-1-phenyl-methanamine
SMILES	c1ccc(cc1)CNC
Canonical_SMILES	CNCc1ccccc1
InChI	1/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChI_3D	1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,8,6,9/E:(3,4)(5,6)/rA:20nCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;0,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.5,3.0104,0;-.5,3.0104,0;.433,4.2604,0;
Duplicates	ChEBI191064_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191064_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191064_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191064_m2_p0.sdf