CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194681_m1_p0 (107857)

Formula C₁₀H₁₁ClN₂S

MW 226.72

InChIKey MRKZZXDCOQKXGF-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

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 2.53

logP 2.2968

PSA 49.69

MR 70.0437

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.83979

PM7_Total_Energy_ev -2192.20974

PM7_Electronic_Energy_ev -12532.82483

PM7_Dipole_Debye 2.28684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.721

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 242.55

PM7_COSMO_Volue_cubic_ang 255.84

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 8.721

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 2.5909168898356665

OPENEYE_Name 2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1~{H}-imidazole

SMILES c1ccc(c(c1)CSC2=NCCN2)Cl

Canonical_SMILES Clc1ccccc1CSC1=NCCN1

InChI 1/C10H11ClN2S/c11-9-4-2-1-3-8(9)7-14-10-12-5-6-13-10/h1-4H,5-7H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H11ClN2S/c11-9-4-2-1-3-8(9)7-14-10-12-5-6-13-10/h1-4H,5-7H2,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,8,9,10,5,6,7,14,11,12,13/E:(5,6)(12,13)/F:1,2,3,4,9,8,10,5,6,7,14,12,11,13/rA:25nCCCCCCCCCCNNSClHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s5;d7s8;s7s9;s7s10;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s12;/rC:2.1441,4.8647,0;3.0937,5.178,0;1.9349,3.8868,0;3.8418,4.5066,0;2.683,3.2154,0;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;2.2646,1.2597,0;4.3845,2.854,0;1.7719,5.1987,0;3.1962,5.6674,0;1.4594,3.7322,0;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 ChEBI194681_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194681_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194681_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194681_m1_p0.sdf

Formula	C₁₀H₁₁ClN₂S
MW	226.72
InChIKey	MRKZZXDCOQKXGF-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
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	2.53
logP	2.2968
PSA	49.69
MR	70.0437
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.83979
PM7_Total_Energy_ev	-2192.20974
PM7_Electronic_Energy_ev	-12532.82483
PM7_Dipole_Debye	2.28684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.721
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	242.55
PM7_COSMO_Volue_cubic_ang	255.84
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	8.721
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	2.5909168898356665
OPENEYE_Name	2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydro-1~{H}-imidazole
SMILES	c1ccc(c(c1)CSC2=NCCN2)Cl
Canonical_SMILES	Clc1ccccc1CSC1=NCCN1
InChI	1/C10H11ClN2S/c11-9-4-2-1-3-8(9)7-14-10-12-5-6-13-10/h1-4H,5-7H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H11ClN2S/c11-9-4-2-1-3-8(9)7-14-10-12-5-6-13-10/h1-4H,5-7H2,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,8,9,10,5,6,7,14,11,12,13/E:(5,6)(12,13)/F:1,2,3,4,9,8,10,5,6,7,14,12,11,13/rA:25nCCCCCCCCCCNNSClHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s5;d7s8;s7s9;s7s10;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s12;/rC:2.1441,4.8647,0;3.0937,5.178,0;1.9349,3.8868,0;3.8418,4.5066,0;2.683,3.2154,0;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;2.2646,1.2597,0;4.3845,2.854,0;1.7719,5.1987,0;3.1962,5.6674,0;1.4594,3.7322,0;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	ChEBI194681_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194681_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194681_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194681_m1_p0.sdf