CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104205_t0 (4352)

Formula C₁₆H₁₂N₂O₆S

MW 360.34

InChIKey SXMLRJSHOVRDAX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 4.1844

PSA 160.43

MR 93.5294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.00969

PM7_Total_Energy_ev -4444.98398

PM7_Electronic_Energy_ev -30253.66281

PM7_Dipole_Debye 3.90207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -1.967

PM7_COSMO_Area_square_ang 348.16

PM7_COSMO_Volue_cubic_ang 377.9

PM7_Electron_Affinity_ev 1.967

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 6.685

PM7_Global_Hardness_ev 3.3425

PM7_Global_Softness_ev 0.2991772625280479

PM7_Chemical_Potential_ev -5.3095

PM7_Electronigativity_ev 5.3095

PM7_Back_Donation_Energy_ev -0.835625

PM7_Electrophilicity_ev 4.217021727748691

OPENEYE_Name ethyl 3-amino-6-(3-nitrophenyl)-4-oxo-thieno[3,2-c]pyran-2-carboxylate

SMILES c1cc(cc(c1)[N+](=O)[O-])c2cc3c(c(c(s3)C(=O)OCC)N)c(=O)o2

Canonical_SMILES CCOC(=O)c1sc2c(c1N)c(=O)oc(c2)c1cccc(c1)[N](=O)O

InChI 1/C16H12N2O6S/c1-2-23-16(20)14-13(17)12-11(25-14)7-10(24-15(12)19)8-4-3-5-9(6-8)18(21)22/h3-7H,2,17H2,1H3

InChI_3D 1S/C16H13N2O6S/c1-2-23-16(20)14-13(17)12-11(25-14)7-10(24-15(12)19)8-4-3-5-9(6-8)18(21)22/h3-7H,2,17H2,1H3,(H,21,22)

AuxInfo 1/0/N:15,16,1,2,3,4,11,5,8,12,9,6,7,10,13,14,17,18,20,21,19,22,24,23,25/E:(21,22)/CRV:18.5/rA:37nCCCCCCCCCCCCCCCCNN+O-OOOOOSHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;d3s4;d6;d7;s9;s5d11;s6;s10;;s15;s7;s8;s18;d13;d14;d18;s12s13;s14s16;s9s10;s1;s2;s3;s4;s11;s15;s15;s15;s16;s16;s17;s17;/rC:-2.6025,.4899,0;-1.7328,-.0038,0;-2.6068,1.4951,0;-.8719,1.5027,0;-.8675,.4975,0;1.736,-1.0071,0;2.6938,-1.3184,0;-1.7416,2.0066,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;.868,-1.5037,0;4.2858,-.5035,0;3.7856,2.0945,0;4.2857,1.2285,0;3.0028,-2.2695,0;-1.7459,3.0066,0;-2.6141,3.5028,0;.8674,-2.5037,0;4.7859,-1.3695,0;-.8821,3.5103,0;0,-1.0058,0;4.7857,.3625,0;2.6938,.311,0;-3.034,.2374,0;-1.7306,-.5038,0;-3.0417,1.7419,0;-.4392,1.7533,0;.868,1.0079,0;3.3527,1.8445,0;4.2186,2.3445,0;3.5356,2.5275,0;4.7187,1.4785,0;3.8527,.9785,0;3.4918,-2.3735,0;2.6682,-2.641,0;

Duplicates CHEMBL104205_t0;CHEMBL104205_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104205_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104205_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104205_t0.sdf

Formula	C₁₆H₁₂N₂O₆S
MW	360.34
InChIKey	SXMLRJSHOVRDAX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	4.1844
PSA	160.43
MR	93.5294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.00969
PM7_Total_Energy_ev	-4444.98398
PM7_Electronic_Energy_ev	-30253.66281
PM7_Dipole_Debye	3.90207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-1.967
PM7_COSMO_Area_square_ang	348.16
PM7_COSMO_Volue_cubic_ang	377.9
PM7_Electron_Affinity_ev	1.967
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	6.685
PM7_Global_Hardness_ev	3.3425
PM7_Global_Softness_ev	0.2991772625280479
PM7_Chemical_Potential_ev	-5.3095
PM7_Electronigativity_ev	5.3095
PM7_Back_Donation_Energy_ev	-0.835625
PM7_Electrophilicity_ev	4.217021727748691
OPENEYE_Name	ethyl 3-amino-6-(3-nitrophenyl)-4-oxo-thieno[3,2-c]pyran-2-carboxylate
SMILES	c1cc(cc(c1)[N+](=O)[O-])c2cc3c(c(c(s3)C(=O)OCC)N)c(=O)o2
Canonical_SMILES	CCOC(=O)c1sc2c(c1N)c(=O)oc(c2)c1cccc(c1)[N](=O)O
InChI	1/C16H12N2O6S/c1-2-23-16(20)14-13(17)12-11(25-14)7-10(24-15(12)19)8-4-3-5-9(6-8)18(21)22/h3-7H,2,17H2,1H3
InChI_3D	1S/C16H13N2O6S/c1-2-23-16(20)14-13(17)12-11(25-14)7-10(24-15(12)19)8-4-3-5-9(6-8)18(21)22/h3-7H,2,17H2,1H3,(H,21,22)
AuxInfo	1/0/N:15,16,1,2,3,4,11,5,8,12,9,6,7,10,13,14,17,18,20,21,19,22,24,23,25/E:(21,22)/CRV:18.5/rA:37nCCCCCCCCCCCCCCCCNN+O-OOOOOSHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;d3s4;d6;d7;s9;s5d11;s6;s10;;s15;s7;s8;s18;d13;d14;d18;s12s13;s14s16;s9s10;s1;s2;s3;s4;s11;s15;s15;s15;s16;s16;s17;s17;/rC:-2.6025,.4899,0;-1.7328,-.0038,0;-2.6068,1.4951,0;-.8719,1.5027,0;-.8675,.4975,0;1.736,-1.0071,0;2.6938,-1.3184,0;-1.7416,2.0066,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;.868,-1.5037,0;4.2858,-.5035,0;3.7856,2.0945,0;4.2857,1.2285,0;3.0028,-2.2695,0;-1.7459,3.0066,0;-2.6141,3.5028,0;.8674,-2.5037,0;4.7859,-1.3695,0;-.8821,3.5103,0;0,-1.0058,0;4.7857,.3625,0;2.6938,.311,0;-3.034,.2374,0;-1.7306,-.5038,0;-3.0417,1.7419,0;-.4392,1.7533,0;.868,1.0079,0;3.3527,1.8445,0;4.2186,2.3445,0;3.5356,2.5275,0;4.7187,1.4785,0;3.8527,.9785,0;3.4918,-2.3735,0;2.6682,-2.641,0;
Duplicates	CHEMBL104205_t0;CHEMBL104205_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104205_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104205_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104205_t0.sdf