CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179406 (95405)

Formula C₁₂H₁₄N₂O₂S

MW 250.31

InChIKey BHXCFNZULGNWRA-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.6632

PSA 68.56

MR 69.9437

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.90677

PM7_Total_Energy_ev -2800.67108

PM7_Electronic_Energy_ev -17624.36805

PM7_Dipole_Debye 4.67906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 278.3

PM7_COSMO_Volue_cubic_ang 295.15

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -4.5995

PM7_Electronigativity_ev 4.5995

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 2.5986242783441837

OPENEYE_Name ~{S}-methyl ~{N}-[(1-methoxyindol-3-yl)methyl]carbamothioate

SMILES c1ccc2c(c1)c(cn2OC)CNC(=O)SC

Canonical_SMILES CSC(=O)NCc1cn(c2c1cccc2)OC

InChI 1/C12H14N2O2S/c1-16-14-8-9(7-13-12(15)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,15)/f/h13H

InChI_3D 1S/C12H14N2O2S/c1-16-14-8-9(7-13-12(15)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,15)

AuxInfo 1/1/N:10,11,1,2,3,4,12,5,7,6,8,9,14,13,15,16,17/F:m/rA:31nCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;s7;s5s8;s9s12;d9;s10s13;s9s11;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.6426,-2.9578,0;3.981,2.4759,0;2.2824,-4.6519,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;1.6644,-2.7498,0;3.0028,2.268,0;2.9515,-3.9088,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.0849,1.9868,0;3.877,2.965,0;4.47,2.5798,0;2.6539,-4.9865,0;1.9108,-4.3174,0;1.9478,-5.0235,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.8008,-2.3186,0;

Duplicates ChEBI179406

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179406.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179406.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179406.sdf

Formula	C₁₂H₁₄N₂O₂S
MW	250.31
InChIKey	BHXCFNZULGNWRA-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.6632
PSA	68.56
MR	69.9437
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.90677
PM7_Total_Energy_ev	-2800.67108
PM7_Electronic_Energy_ev	-17624.36805
PM7_Dipole_Debye	4.67906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	278.3
PM7_COSMO_Volue_cubic_ang	295.15
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-4.5995
PM7_Electronigativity_ev	4.5995
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	2.5986242783441837
OPENEYE_Name	~{S}-methyl ~{N}-[(1-methoxyindol-3-yl)methyl]carbamothioate
SMILES	c1ccc2c(c1)c(cn2OC)CNC(=O)SC
Canonical_SMILES	CSC(=O)NCc1cn(c2c1cccc2)OC
InChI	1/C12H14N2O2S/c1-16-14-8-9(7-13-12(15)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,15)/f/h13H
InChI_3D	1S/C12H14N2O2S/c1-16-14-8-9(7-13-12(15)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,15)
AuxInfo	1/1/N:10,11,1,2,3,4,12,5,7,6,8,9,14,13,15,16,17/F:m/rA:31nCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;s7;s5s8;s9s12;d9;s10s13;s9s11;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.6426,-2.9578,0;3.981,2.4759,0;2.2824,-4.6519,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;1.6644,-2.7498,0;3.0028,2.268,0;2.9515,-3.9088,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.0849,1.9868,0;3.877,2.965,0;4.47,2.5798,0;2.6539,-4.9865,0;1.9108,-4.3174,0;1.9478,-5.0235,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.8008,-2.3186,0;
Duplicates	ChEBI179406
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179406.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179406.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179406.sdf