CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194228 (2536819)

Formula C₁₀H₁₃ClN₂O

MW 212.68

InChIKey GEJFFFJUVXSVCT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 2.405

PSA 38.49

MR 61.5834

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.33876

PM7_Total_Energy_ev -2337.84004

PM7_Electronic_Energy_ev -13807.13673

PM7_Dipole_Debye 1.99744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.705

PM7_LUMO_Energy_ev -0.098

PM7_COSMO_Area_square_ang 230.79

PM7_COSMO_Volue_cubic_ang 243.95

PM7_Electron_Affinity_ev 0.098

PM7_Ionization_Energy_ev 7.705

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -3.9015

PM7_Electronigativity_ev 3.9015

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 2.0010125213619037

OPENEYE_Name 2-chloro-4-morpholino-aniline

SMILES c1cc(c(cc1N2CCOCC2)Cl)N

Canonical_SMILES Nc1ccc(cc1Cl)N1CCOCC1

InChI 1/C10H13ClN2O/c11-9-7-8(1-2-10(9)12)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2

InChI_3D 1S/C10H13ClN2O/c11-9-7-8(1-2-10(9)12)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2

AuxInfo 1/0/N:1,2,7,8,9,10,3,4,6,5,14,12,11,13/E:(3,4)(5,6)/rA:27nCCCCCCCCCCNNOClHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s4s7s8;s5;s9s10;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:1.7328,-1.9988,0;1.7372,-2.9988,0;-.0023,-2.0014,0;.8675,-1.4975,0;.8674,-3.5027,0;-.0068,-3.0065,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;.8718,-4.5026,0;.8675,1.5129,0;-.8721,-3.5078,0;2.1655,-1.7481,0;2.1709,-3.2475,0;-.4349,-1.7507,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.4399,-4.7546,0;1.3059,-4.7507,0;

Duplicates CHEMBL5194228

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194228.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194228.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194228.sdf

Formula	C₁₀H₁₃ClN₂O
MW	212.68
InChIKey	GEJFFFJUVXSVCT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	2.405
PSA	38.49
MR	61.5834
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.33876
PM7_Total_Energy_ev	-2337.84004
PM7_Electronic_Energy_ev	-13807.13673
PM7_Dipole_Debye	1.99744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.705
PM7_LUMO_Energy_ev	-0.098
PM7_COSMO_Area_square_ang	230.79
PM7_COSMO_Volue_cubic_ang	243.95
PM7_Electron_Affinity_ev	0.098
PM7_Ionization_Energy_ev	7.705
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-3.9015
PM7_Electronigativity_ev	3.9015
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	2.0010125213619037
OPENEYE_Name	2-chloro-4-morpholino-aniline
SMILES	c1cc(c(cc1N2CCOCC2)Cl)N
Canonical_SMILES	Nc1ccc(cc1Cl)N1CCOCC1
InChI	1/C10H13ClN2O/c11-9-7-8(1-2-10(9)12)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2
InChI_3D	1S/C10H13ClN2O/c11-9-7-8(1-2-10(9)12)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2
AuxInfo	1/0/N:1,2,7,8,9,10,3,4,6,5,14,12,11,13/E:(3,4)(5,6)/rA:27nCCCCCCCCCCNNOClHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s4s7s8;s5;s9s10;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:1.7328,-1.9988,0;1.7372,-2.9988,0;-.0023,-2.0014,0;.8675,-1.4975,0;.8674,-3.5027,0;-.0068,-3.0065,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;.8718,-4.5026,0;.8675,1.5129,0;-.8721,-3.5078,0;2.1655,-1.7481,0;2.1709,-3.2475,0;-.4349,-1.7507,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.4399,-4.7546,0;1.3059,-4.7507,0;
Duplicates	CHEMBL5194228
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194228.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194228.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194228.sdf