CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196487_s0_p0 (2539279)

Formula C₁₀H₁₀ClIN₂S

MW 352.62

InChIKey KSURQIDBPNDRGH-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.1669

PSA 49.69

MR 80.6297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.22393

PM7_Total_Energy_ev -2402.25554

PM7_Electronic_Energy_ev -13897.69274

PM7_Dipole_Debye 3.67725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -1.342

PM7_COSMO_Area_square_ang 274.07

PM7_COSMO_Volue_cubic_ang 295.15

PM7_Electron_Affinity_ev 1.342

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 7.548

PM7_Global_Hardness_ev 3.774

PM7_Global_Softness_ev 0.2649708532061473

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -0.9435

PM7_Electrophilicity_ev 3.467601483836778

OPENEYE_Name (5~{R})-~{N}-(4-chlorophenyl)-5-(iodomethyl)-4,5-dihydrothiazol-2-amine

SMILES c1cc(ccc1NC2=NCC(S2)CI)Cl

Canonical_SMILES IC[C@H]1CN=C(S1)Nc1ccc(cc1)Cl

InChI 1/C10H10ClIN2S/c11-7-1-3-8(4-2-7)14-10-13-6-9(5-12)15-10/h1-4,9H,5-6H2,(H,13,14)/f/h14H

InChI_3D 1S/C10H10ClIN2S/c11-7-1-3-8(4-2-7)14-10-13-6-9(5-12)15-10/h1-4,9H,5-6H2,(H,13,14)/t9-/m0/s1

AuxInfo 1/1/N:3,4,1,2,10,8,6,5,9,7,14,15,11,12,13/E:(1,2)(3,4)/F:m/E:m/rA:25cCCCCCCCCCCNNSClIHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s9;d7s8;s5s7;s7s9;s6;s10;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;/rC:3.9574,.9001,0;2.7948,-.3878,0;4.7035,.2265,0;3.5409,-1.0614,0;3.0068,.5895,0;4.4991,-.7577,0;1.3131,.9519,0;;-.3065,.9519,0;-1.1836,2.4662,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;5.2413,-1.4278,0;-1.6848,3.3315,0;4.0613,1.3891,0;2.3188,-.5409,0;5.1788,.3817,0;3.4348,-1.55,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-1.6163,2.2156,0;-.751,2.7168,0;2.3692,1.7486,0;

Duplicates CHEMBL5196487_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196487_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196487_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196487_s0_p0.sdf

Formula	C₁₀H₁₀ClIN₂S
MW	352.62
InChIKey	KSURQIDBPNDRGH-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.1669
PSA	49.69
MR	80.6297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.22393
PM7_Total_Energy_ev	-2402.25554
PM7_Electronic_Energy_ev	-13897.69274
PM7_Dipole_Debye	3.67725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-1.342
PM7_COSMO_Area_square_ang	274.07
PM7_COSMO_Volue_cubic_ang	295.15
PM7_Electron_Affinity_ev	1.342
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	7.548
PM7_Global_Hardness_ev	3.774
PM7_Global_Softness_ev	0.2649708532061473
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-0.9435
PM7_Electrophilicity_ev	3.467601483836778
OPENEYE_Name	(5~{R})-~{N}-(4-chlorophenyl)-5-(iodomethyl)-4,5-dihydrothiazol-2-amine
SMILES	c1cc(ccc1NC2=NCC(S2)CI)Cl
Canonical_SMILES	IC[C@H]1CN=C(S1)Nc1ccc(cc1)Cl
InChI	1/C10H10ClIN2S/c11-7-1-3-8(4-2-7)14-10-13-6-9(5-12)15-10/h1-4,9H,5-6H2,(H,13,14)/f/h14H
InChI_3D	1S/C10H10ClIN2S/c11-7-1-3-8(4-2-7)14-10-13-6-9(5-12)15-10/h1-4,9H,5-6H2,(H,13,14)/t9-/m0/s1
AuxInfo	1/1/N:3,4,1,2,10,8,6,5,9,7,14,15,11,12,13/E:(1,2)(3,4)/F:m/E:m/rA:25cCCCCCCCCCCNNSClIHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s9;d7s8;s5s7;s7s9;s6;s10;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;/rC:3.9574,.9001,0;2.7948,-.3878,0;4.7035,.2265,0;3.5409,-1.0614,0;3.0068,.5895,0;4.4991,-.7577,0;1.3131,.9519,0;;-.3065,.9519,0;-1.1836,2.4662,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;5.2413,-1.4278,0;-1.6848,3.3315,0;4.0613,1.3891,0;2.3188,-.5409,0;5.1788,.3817,0;3.4348,-1.55,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-1.6163,2.2156,0;-.751,2.7168,0;2.3692,1.7486,0;
Duplicates	CHEMBL5196487_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196487_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196487_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196487_s0_p0.sdf