CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194689_p7 (107866)

Formula C₈H₁₁ClNO

MW 172.63

InChIKey NAPNYPMMDVRKGM-IRIFKZQGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 0.9607

PSA 36.87

MR 46.7161

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.91654

PM7_Total_Energy_ev -1872.12108

PM7_Electronic_Energy_ev -9746.70428

PM7_Dipole_Debye 16.41009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.535

PM7_LUMO_Energy_ev -4.273

PM7_COSMO_Area_square_ang 200.56

PM7_COSMO_Volue_cubic_ang 202.39

PM7_Electron_Affinity_ev 4.273

PM7_Ionization_Energy_ev 12.535

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -8.404

PM7_Electronigativity_ev 8.404

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 8.548440571290245

OPENEYE_Name 2-(2-chlorophenoxy)ethylammonium

SMILES c1ccc(c(c1)OCC[NH3+])Cl

Canonical_SMILES [NH3+]CCOc1ccccc1Cl

InChI 1/C8H10ClNO/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4H,5-6,10H2/p+1/fC8H11ClNO/h10H/q+1

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

AuxInfo 1/1/N:2,1,4,3,7,8,6,5,11,9,10/F:m/rA:22nCCCCCCCCN+OClHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s5s8;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;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;3.7154,1.4273,0;3.2128,.5628,0;2.8508,1.9299,0;2.3483,1.0653,0;4.5799,.9248,0;4.0774,.0602,0;4.7609,.2412,0;

Duplicates ChEBI194689_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194689_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194689_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194689_p7.sdf

Formula	C₈H₁₁ClNO
MW	172.63
InChIKey	NAPNYPMMDVRKGM-IRIFKZQGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	0.9607
PSA	36.87
MR	46.7161
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.91654
PM7_Total_Energy_ev	-1872.12108
PM7_Electronic_Energy_ev	-9746.70428
PM7_Dipole_Debye	16.41009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.535
PM7_LUMO_Energy_ev	-4.273
PM7_COSMO_Area_square_ang	200.56
PM7_COSMO_Volue_cubic_ang	202.39
PM7_Electron_Affinity_ev	4.273
PM7_Ionization_Energy_ev	12.535
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-8.404
PM7_Electronigativity_ev	8.404
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	8.548440571290245
OPENEYE_Name	2-(2-chlorophenoxy)ethylammonium
SMILES	c1ccc(c(c1)OCC[NH3+])Cl
Canonical_SMILES	[NH3+]CCOc1ccccc1Cl
InChI	1/C8H10ClNO/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4H,5-6,10H2/p+1/fC8H11ClNO/h10H/q+1
InChI_3D	1S/C8H10ClNO/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4H,5-6,10H2/p+1
AuxInfo	1/1/N:2,1,4,3,7,8,6,5,11,9,10/F:m/rA:22nCCCCCCCCN+OClHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s5s8;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;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;3.7154,1.4273,0;3.2128,.5628,0;2.8508,1.9299,0;2.3483,1.0653,0;4.5799,.9248,0;4.0774,.0602,0;4.7609,.2412,0;
Duplicates	ChEBI194689_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194689_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194689_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194689_p7.sdf