CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194663_p0 (107837)

Formula C₈H₁₀ClN

MW 155.63

InChIKey PINPOEWMCLFRRB-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 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.06

PSA 26.02

MR 43.9324

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.90396

PM7_Total_Energy_ev -1570.71745

PM7_Electronic_Energy_ev -7918.1053

PM7_Dipole_Debye 0.43915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.581

PM7_LUMO_Energy_ev -0.422

PM7_COSMO_Area_square_ang 187.66

PM7_COSMO_Volue_cubic_ang 190.64

PM7_Electron_Affinity_ev 0.422

PM7_Ionization_Energy_ev 9.581

PM7_Energy_Gap_ev 9.159

PM7_Global_Hardness_ev 4.5795

PM7_Global_Softness_ev 0.21836445026749646

PM7_Chemical_Potential_ev -5.0015

PM7_Electronigativity_ev 5.0015

PM7_Back_Donation_Energy_ev -1.144875

PM7_Electrophilicity_ev 2.7311936073807184

OPENEYE_Name (1~{S})-1-(4-chlorophenyl)ethanamine

SMILES c1cc(ccc1C(C)N)Cl

Canonical_SMILES C[C@@H](c1ccc(cc1)Cl)N

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

InChI_3D 1S/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m0/s1

AuxInfo 1/0/N:7,1,2,3,4,8,5,6,10,9/E:(2,3)(4,5)/rA:20cCCCCCCCCNClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1.75,0;0,-1.75,0;0,-2.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;.433,-3,0;-.433,-3,0;

Duplicates ChEBI194663_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194663_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194663_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194663_p0.sdf

Formula	C₈H₁₀ClN
MW	155.63
InChIKey	PINPOEWMCLFRRB-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	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.06
PSA	26.02
MR	43.9324
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.90396
PM7_Total_Energy_ev	-1570.71745
PM7_Electronic_Energy_ev	-7918.1053
PM7_Dipole_Debye	0.43915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.581
PM7_LUMO_Energy_ev	-0.422
PM7_COSMO_Area_square_ang	187.66
PM7_COSMO_Volue_cubic_ang	190.64
PM7_Electron_Affinity_ev	0.422
PM7_Ionization_Energy_ev	9.581
PM7_Energy_Gap_ev	9.159
PM7_Global_Hardness_ev	4.5795
PM7_Global_Softness_ev	0.21836445026749646
PM7_Chemical_Potential_ev	-5.0015
PM7_Electronigativity_ev	5.0015
PM7_Back_Donation_Energy_ev	-1.144875
PM7_Electrophilicity_ev	2.7311936073807184
OPENEYE_Name	(1~{S})-1-(4-chlorophenyl)ethanamine
SMILES	c1cc(ccc1C(C)N)Cl
Canonical_SMILES	C[C@@H](c1ccc(cc1)Cl)N
InChI	1/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3
InChI_3D	1S/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m0/s1
AuxInfo	1/0/N:7,1,2,3,4,8,5,6,10,9/E:(2,3)(4,5)/rA:20cCCCCCCCCNClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1.75,0;0,-1.75,0;0,-2.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;.433,-3,0;-.433,-3,0;
Duplicates	ChEBI194663_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194663_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194663_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194663_p0.sdf