CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194996_p0 (108197)

Formula C₈H₁₀ClN

MW 155.63

InChIKey LMBUJNXYGGNSAH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

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 2.36

logP 2.4503

PSA 12.03

MR 44.0267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.20012

PM7_Total_Energy_ev -1570.40921

PM7_Electronic_Energy_ev -7776.09085

PM7_Dipole_Debye 3.50209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev -0.238

PM7_COSMO_Area_square_ang 192.62

PM7_COSMO_Volue_cubic_ang 191.96

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 9.043

PM7_Global_Hardness_ev 4.5215

PM7_Global_Softness_ev 0.22116554240849276

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -1.130375

PM7_Electrophilicity_ev 2.505013850492093

OPENEYE_Name 1-(4-chlorophenyl)-~{N}-methyl-methanamine

SMILES c1cc(ccc1CNC)Cl

Canonical_SMILES CNCc1ccc(cc1)Cl

InChI 1/C8H10ClN/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3

InChI_3D 1S/C8H10ClN/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,8,5,6,10,9/E:(2,3)(4,5)/rA:20nCCCCCCCCNClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s6;s1;s2;s3;s4;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,-2.5,0;0,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-2.933,0;-1.116,-2.067,0;-1.299,-2.75,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;

Duplicates ChEBI194996_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194996_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194996_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194996_p0.sdf

Formula	C₈H₁₀ClN
MW	155.63
InChIKey	LMBUJNXYGGNSAH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
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	2.36
logP	2.4503
PSA	12.03
MR	44.0267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.20012
PM7_Total_Energy_ev	-1570.40921
PM7_Electronic_Energy_ev	-7776.09085
PM7_Dipole_Debye	3.50209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	-0.238
PM7_COSMO_Area_square_ang	192.62
PM7_COSMO_Volue_cubic_ang	191.96
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	9.043
PM7_Global_Hardness_ev	4.5215
PM7_Global_Softness_ev	0.22116554240849276
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-1.130375
PM7_Electrophilicity_ev	2.505013850492093
OPENEYE_Name	1-(4-chlorophenyl)-~{N}-methyl-methanamine
SMILES	c1cc(ccc1CNC)Cl
Canonical_SMILES	CNCc1ccc(cc1)Cl
InChI	1/C8H10ClN/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3
InChI_3D	1S/C8H10ClN/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,8,5,6,10,9/E:(2,3)(4,5)/rA:20nCCCCCCCCNClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s6;s1;s2;s3;s4;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,-2.5,0;0,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-2.933,0;-1.116,-2.067,0;-1.299,-2.75,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;
Duplicates	ChEBI194996_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194996_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194996_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194996_p0.sdf