CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185358 (2527139)

Formula C₁₀H₁₃ClN₂S

MW 228.74

InChIKey APCULGDRYGSSHE-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 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 3.1216

PSA 54.56

MR 68.0894

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.53297

PM7_Total_Energy_ev -2219.74438

PM7_Electronic_Energy_ev -13605.93852

PM7_Dipole_Debye 2.40707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.672

PM7_LUMO_Energy_ev -0.091

PM7_COSMO_Area_square_ang 238.18

PM7_COSMO_Volue_cubic_ang 260.03

PM7_Electron_Affinity_ev 0.091

PM7_Ionization_Energy_ev 7.672

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -3.8815

PM7_Electronigativity_ev 3.8815

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 1.9873423361034164

OPENEYE_Name 2-chloro-4-thiomorpholino-aniline

SMILES c1cc(c(cc1N2CCSCC2)Cl)N

Canonical_SMILES Nc1ccc(cc1Cl)N1CCSCC1

InChI 1/C10H13ClN2S/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/C10H13ClN2S/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:27nCCCCCCCCCCNNSClHHHHHHHHHHHHH/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 CHEMBL5185358

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185358.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185358.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185358.sdf

Formula	C₁₀H₁₃ClN₂S
MW	228.74
InChIKey	APCULGDRYGSSHE-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	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	3.1216
PSA	54.56
MR	68.0894
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.53297
PM7_Total_Energy_ev	-2219.74438
PM7_Electronic_Energy_ev	-13605.93852
PM7_Dipole_Debye	2.40707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.672
PM7_LUMO_Energy_ev	-0.091
PM7_COSMO_Area_square_ang	238.18
PM7_COSMO_Volue_cubic_ang	260.03
PM7_Electron_Affinity_ev	0.091
PM7_Ionization_Energy_ev	7.672
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-3.8815
PM7_Electronigativity_ev	3.8815
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	1.9873423361034164
OPENEYE_Name	2-chloro-4-thiomorpholino-aniline
SMILES	c1cc(c(cc1N2CCSCC2)Cl)N
Canonical_SMILES	Nc1ccc(cc1Cl)N1CCSCC1
InChI	1/C10H13ClN2S/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/C10H13ClN2S/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:27nCCCCCCCCCCNNSClHHHHHHHHHHHHH/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	CHEMBL5185358
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185358.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185358.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185358.sdf