CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194670_m2_p0 (107845)

Formula C₁₀H₁₀ClFN₂S

MW 244.72

InChIKey BGCUMNHQGSCINR-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

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 2.66

logP 2.4359

PSA 49.69

MR 70.0017

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.16158

PM7_Total_Energy_ev -2644.3219

PM7_Electronic_Energy_ev -14588.56898

PM7_Dipole_Debye 2.03153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 247.99

PM7_COSMO_Volue_cubic_ang 263.92

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -4.731

PM7_Electronigativity_ev 4.731

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 2.8111480783722684

OPENEYE_Name 2-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-4,5-dihydro-1~{H}-imidazole

SMILES c1cc(c(c(c1)Cl)CSC2=NCCN2)F

Canonical_SMILES Fc1cccc(c1CSC1=NCCN1)Cl

InChI 1/C10H10ClFN2S/c11-8-2-1-3-9(12)7(8)6-15-10-13-4-5-14-10/h1-3H,4-6H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H10ClFN2S/c11-8-2-1-3-9(12)7(8)6-15-10-13-4-5-14-10/h1-3H,4-6H2,(H,13,14)

AuxInfo 1/1/N:1,3,2,8,9,10,4,6,5,7,15,13,11,12,14/E:(4,5)(13,14)/F:1,3,2,9,8,10,4,6,5,7,15,13,12,11,14/rA:25nCCCCCCCCCCNNFSClHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s4;d7s8;s7s9;s5;s7s10;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s12;/rC:3.0937,5.178,0;2.1441,4.8647,0;3.8418,4.5066,0;2.683,3.2154,0;1.9349,3.8868,0;3.6403,3.5219,0;1.3131,.9519,0;;-.3065,.9519,0;2.4738,2.2375,0;1.0014,0,0;.5007,1.5426,0;.9839,3.5776,0;2.2646,1.2597,0;4.3845,2.854,0;3.1962,5.6674,0;1.7719,5.1987,0;4.3166,4.6633,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.9627,2.1329,0;1.9848,2.3421,0;.4999,2.0426,0;

Duplicates ChEBI194670_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194670_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194670_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194670_m2_p0.sdf

Formula	C₁₀H₁₀ClFN₂S
MW	244.72
InChIKey	BGCUMNHQGSCINR-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
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	2.66
logP	2.4359
PSA	49.69
MR	70.0017
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.16158
PM7_Total_Energy_ev	-2644.3219
PM7_Electronic_Energy_ev	-14588.56898
PM7_Dipole_Debye	2.03153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	247.99
PM7_COSMO_Volue_cubic_ang	263.92
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-4.731
PM7_Electronigativity_ev	4.731
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	2.8111480783722684
OPENEYE_Name	2-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-4,5-dihydro-1~{H}-imidazole
SMILES	c1cc(c(c(c1)Cl)CSC2=NCCN2)F
Canonical_SMILES	Fc1cccc(c1CSC1=NCCN1)Cl
InChI	1/C10H10ClFN2S/c11-8-2-1-3-9(12)7(8)6-15-10-13-4-5-14-10/h1-3H,4-6H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H10ClFN2S/c11-8-2-1-3-9(12)7(8)6-15-10-13-4-5-14-10/h1-3H,4-6H2,(H,13,14)
AuxInfo	1/1/N:1,3,2,8,9,10,4,6,5,7,15,13,11,12,14/E:(4,5)(13,14)/F:1,3,2,9,8,10,4,6,5,7,15,13,12,11,14/rA:25nCCCCCCCCCCNNFSClHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s4;d7s8;s7s9;s5;s7s10;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s12;/rC:3.0937,5.178,0;2.1441,4.8647,0;3.8418,4.5066,0;2.683,3.2154,0;1.9349,3.8868,0;3.6403,3.5219,0;1.3131,.9519,0;;-.3065,.9519,0;2.4738,2.2375,0;1.0014,0,0;.5007,1.5426,0;.9839,3.5776,0;2.2646,1.2597,0;4.3845,2.854,0;3.1962,5.6674,0;1.7719,5.1987,0;4.3166,4.6633,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.9627,2.1329,0;1.9848,2.3421,0;.4999,2.0426,0;
Duplicates	ChEBI194670_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194670_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194670_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194670_m2_p0.sdf