CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194689_p0 (107865)

Formula C₈H₁₀ClNO

MW 171.63

InChIKey NAPNYPMMDVRKGM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.3778

PSA 35.25

MR 45.4584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.06865

PM7_Total_Energy_ev -1865.34552

PM7_Electronic_Energy_ev -9442.69453

PM7_Dipole_Debye 2.72564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 200.85

PM7_COSMO_Volue_cubic_ang 201.64

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 9.281

PM7_Global_Hardness_ev 4.6405

PM7_Global_Softness_ev 0.21549402004094387

PM7_Chemical_Potential_ev -4.9795

PM7_Electronigativity_ev 4.9795

PM7_Back_Donation_Energy_ev -1.160125

PM7_Electrophilicity_ev 2.6716323941385625

OPENEYE_Name 2-(2-chlorophenoxy)ethanamine

SMILES c1ccc(c(c1)OCCN)Cl

Canonical_SMILES NCCOc1ccccc1Cl

InChI 1/C8H10ClNO/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4H,5-6,10H2

InChI_3D 1S/C8H10ClNO/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4H,5-6,10H2

AuxInfo 1/0/N:2,1,4,3,7,8,6,5,11,9,10/rA:21nCCCCCCCCNOClHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s5s8;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,.995,0;2.5995,1.4976,0;4.3286,.4925,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2128,.5628,0;3.7154,1.4273,0;2.8508,1.9299,0;2.3483,1.0653,0;4.3272,-.0075,0;4.7624,.7412,0;

Duplicates ChEBI194689_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194689_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194689_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194689_p0.sdf

Formula	C₈H₁₀ClNO
MW	171.63
InChIKey	NAPNYPMMDVRKGM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.3778
PSA	35.25
MR	45.4584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.06865
PM7_Total_Energy_ev	-1865.34552
PM7_Electronic_Energy_ev	-9442.69453
PM7_Dipole_Debye	2.72564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	200.85
PM7_COSMO_Volue_cubic_ang	201.64
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	9.281
PM7_Global_Hardness_ev	4.6405
PM7_Global_Softness_ev	0.21549402004094387
PM7_Chemical_Potential_ev	-4.9795
PM7_Electronigativity_ev	4.9795
PM7_Back_Donation_Energy_ev	-1.160125
PM7_Electrophilicity_ev	2.6716323941385625
OPENEYE_Name	2-(2-chlorophenoxy)ethanamine
SMILES	c1ccc(c(c1)OCCN)Cl
Canonical_SMILES	NCCOc1ccccc1Cl
InChI	1/C8H10ClNO/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4H,5-6,10H2
InChI_3D	1S/C8H10ClNO/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4H,5-6,10H2
AuxInfo	1/0/N:2,1,4,3,7,8,6,5,11,9,10/rA:21nCCCCCCCCNOClHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s5s8;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,.995,0;2.5995,1.4976,0;4.3286,.4925,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2128,.5628,0;3.7154,1.4273,0;2.8508,1.9299,0;2.3483,1.0653,0;4.3272,-.0075,0;4.7624,.7412,0;
Duplicates	ChEBI194689_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194689_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194689_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194689_p0.sdf