CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186569_p0 (101085)

Formula C₁₁H₁₁ClN₄OS

MW 282.75

InChIKey TVAVHKYHDDSTHL-DLGLGFIGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.0424

PSA 101.73

MR 72.3829

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.31781

PM7_Total_Energy_ev -2980.30421

PM7_Electronic_Energy_ev -19446.39916

PM7_Dipole_Debye 3.05558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 276.26

PM7_COSMO_Volue_cubic_ang 303.72

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 3.108099865771812

OPENEYE_Name 2-(4-chloropyrazol-1-yl)-~{N}'-hydroxy-6-methylsulfanyl-benzamidine

SMILES c1cc(c(c(c1)SC)C(=NO)N)n2cc(cn2)Cl

Canonical_SMILES O/N=C(/c1c(SC)cccc1n1ncc(c1)Cl)N

InChI 1/C11H11ClN4OS/c1-18-9-4-2-3-8(10(9)11(13)15-17)16-6-7(12)5-14-16/h2-6,17H,1H3,(H2,13,15)/f/h13H2

InChI_3D 1S/C11H11ClN4OS/c1-18-9-4-2-3-8(10(9)11(13)15-17)16-6-7(12)5-14-16/h2-6,17H,1H3,(H2,13,15)

AuxInfo 1/1/N:11,1,2,3,4,5,9,7,8,6,10,18,15,12,13,14,16,17/F:m/rA:29nCCCCCCCCCCCNNNNOSClHHHHHHHHHHH/rB:d1;s1;;;;s2d6;d3s6;s4d5;s6;;d4;w10;s5s7s12;s10;s13;s8s11;s9;s1;s2;s3;s4;s5;s11;s11;s11;s15;s15;s16;/rC:3.9608,.8939,0;3.008,.5904,0;4.1726,1.8766,0;-.3065,.9518,0;1.0015,0,0;2.4766,2.2421,0;2.2648,1.2595,0;3.4316,2.5556,0;;1.7334,2.9112,0;4.5942,3.8395,0;.5008,1.5426,0;.7823,2.6021,0;1.3133,.9518,0;1.9412,3.8893,0;.0391,3.2711,0;3.6423,3.5332,0;-.5888,-.8082,0;4.331,.5578,0;2.9026,.1016,0;4.6491,2.0283,0;-.7821,1.1061,0;1.2949,-.4049,0;4.7474,3.3635,0;4.4411,4.3155,0;5.0702,3.9926,0;2.4167,4.0439,0;1.5696,4.2239,0;-.4364,3.1166,0;

Duplicates ChEBI186569_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186569_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186569_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186569_p0.sdf

Formula	C₁₁H₁₁ClN₄OS
MW	282.75
InChIKey	TVAVHKYHDDSTHL-DLGLGFIGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.0424
PSA	101.73
MR	72.3829
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.31781
PM7_Total_Energy_ev	-2980.30421
PM7_Electronic_Energy_ev	-19446.39916
PM7_Dipole_Debye	3.05558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	276.26
PM7_COSMO_Volue_cubic_ang	303.72
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	3.108099865771812
OPENEYE_Name	2-(4-chloropyrazol-1-yl)-~{N}'-hydroxy-6-methylsulfanyl-benzamidine
SMILES	c1cc(c(c(c1)SC)C(=NO)N)n2cc(cn2)Cl
Canonical_SMILES	O/N=C(/c1c(SC)cccc1n1ncc(c1)Cl)N
InChI	1/C11H11ClN4OS/c1-18-9-4-2-3-8(10(9)11(13)15-17)16-6-7(12)5-14-16/h2-6,17H,1H3,(H2,13,15)/f/h13H2
InChI_3D	1S/C11H11ClN4OS/c1-18-9-4-2-3-8(10(9)11(13)15-17)16-6-7(12)5-14-16/h2-6,17H,1H3,(H2,13,15)
AuxInfo	1/1/N:11,1,2,3,4,5,9,7,8,6,10,18,15,12,13,14,16,17/F:m/rA:29nCCCCCCCCCCCNNNNOSClHHHHHHHHHHH/rB:d1;s1;;;;s2d6;d3s6;s4d5;s6;;d4;w10;s5s7s12;s10;s13;s8s11;s9;s1;s2;s3;s4;s5;s11;s11;s11;s15;s15;s16;/rC:3.9608,.8939,0;3.008,.5904,0;4.1726,1.8766,0;-.3065,.9518,0;1.0015,0,0;2.4766,2.2421,0;2.2648,1.2595,0;3.4316,2.5556,0;;1.7334,2.9112,0;4.5942,3.8395,0;.5008,1.5426,0;.7823,2.6021,0;1.3133,.9518,0;1.9412,3.8893,0;.0391,3.2711,0;3.6423,3.5332,0;-.5888,-.8082,0;4.331,.5578,0;2.9026,.1016,0;4.6491,2.0283,0;-.7821,1.1061,0;1.2949,-.4049,0;4.7474,3.3635,0;4.4411,4.3155,0;5.0702,3.9926,0;2.4167,4.0439,0;1.5696,4.2239,0;-.4364,3.1166,0;
Duplicates	ChEBI186569_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186569_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186569_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186569_p0.sdf