CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108077_t0 (8641)

Formula C₁₀H₁₁BrN₂S₂

MW 303.23

InChIKey FMHJPAWAAJHMSV-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.53

logP 3.8219

PSA 88.82

MR 76.419

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.38553

PM7_Total_Energy_ev -2324.00355

PM7_Electronic_Energy_ev -13758.49647

PM7_Dipole_Debye 3.87735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 279.95

PM7_COSMO_Volue_cubic_ang 302.57

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 3.044775693467979

OPENEYE_Name (~{N}~{E},1~{E})-~{N}-[1-(3-bromophenyl)ethylidene]-1-methylsulfanyl-methanehydrazonothioic acid

SMILES c1cc(cc(c1)Br)C(=NN=C(S)SC)C

Canonical_SMILES CS/C(=N/N=C(/c1cccc(c1)Br)C)/S

InChI 1/C10H11BrN2S2/c1-7(12-13-10(14)15-2)8-4-3-5-9(11)6-8/h3-6H,1-2H3,(H,13,14)/f/h14H

InChI_3D 1S/C10H11BrN2S2/c1-7(12-13-10(14)15-2)8-4-3-5-9(11)6-8/h3-6H,1-2H3,(H,13,14)/b12-7+

AuxInfo 1/1/N:9,10,1,2,3,4,7,5,6,8,15,11,12,13,14/F:m/rA:26nCCCCCCCCCCNNSSBrHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s7;;w7;w8s11;s8;s8s10;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.3316,.4925,0;1.7313,-1.0038,0;3.4677,1.9937,0;2.5995,.495,0;3.4648,-.0063,0;5.1969,-.0088,0;4.333,1.4925,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;3.7184,2.4264,0;3.2171,1.5611,0;3.0351,2.2444,0;5.1962,-.5088,0;

Duplicates CHEMBL108077_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108077_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108077_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108077_t0.sdf

Formula	C₁₀H₁₁BrN₂S₂
MW	303.23
InChIKey	FMHJPAWAAJHMSV-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.53
logP	3.8219
PSA	88.82
MR	76.419
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.38553
PM7_Total_Energy_ev	-2324.00355
PM7_Electronic_Energy_ev	-13758.49647
PM7_Dipole_Debye	3.87735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	279.95
PM7_COSMO_Volue_cubic_ang	302.57
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	3.044775693467979
OPENEYE_Name	(~{N}~{E},1~{E})-~{N}-[1-(3-bromophenyl)ethylidene]-1-methylsulfanyl-methanehydrazonothioic acid
SMILES	c1cc(cc(c1)Br)C(=NN=C(S)SC)C
Canonical_SMILES	CS/C(=N/N=C(/c1cccc(c1)Br)C)/S
InChI	1/C10H11BrN2S2/c1-7(12-13-10(14)15-2)8-4-3-5-9(11)6-8/h3-6H,1-2H3,(H,13,14)/f/h14H
InChI_3D	1S/C10H11BrN2S2/c1-7(12-13-10(14)15-2)8-4-3-5-9(11)6-8/h3-6H,1-2H3,(H,13,14)/b12-7+
AuxInfo	1/1/N:9,10,1,2,3,4,7,5,6,8,15,11,12,13,14/F:m/rA:26nCCCCCCCCCCNNSSBrHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s7;;w7;w8s11;s8;s8s10;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.3316,.4925,0;1.7313,-1.0038,0;3.4677,1.9937,0;2.5995,.495,0;3.4648,-.0063,0;5.1969,-.0088,0;4.333,1.4925,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;3.7184,2.4264,0;3.2171,1.5611,0;3.0351,2.2444,0;5.1962,-.5088,0;
Duplicates	CHEMBL108077_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108077_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108077_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108077_t0.sdf