CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107175_t0 (7633)

Formula C₁₆H₁₂N₂O₆S

MW 360.34

InChIKey ZPWAMRAWYYYTNB-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 -105.23911

PM7_Total_Energy_ev -4444.99864

PM7_Electronic_Energy_ev -29979.75118

PM7_Dipole_Debye 3.84101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -2.202

PM7_COSMO_Area_square_ang 347.86

PM7_COSMO_Volue_cubic_ang 376.42

PM7_Electron_Affinity_ev 2.202

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 6.506

PM7_Global_Hardness_ev 3.253

PM7_Global_Softness_ev 0.3074085459575776

PM7_Chemical_Potential_ev -5.455

PM7_Electronigativity_ev 5.455

PM7_Back_Donation_Energy_ev -0.81325

PM7_Electrophilicity_ev 4.573781893636643

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

SMILES c1cc(ccc1c2cc3c(c(c(s3)C(=O)OCC)N)c(=O)o2)[N+](=O)[O-]

Canonical_SMILES CCOC(=O)c1sc2c(c1N)c(=O)oc(c2)c1ccc(cc1)[N](=O)O

InChI 1/C16H12N2O6S/c1-2-23-16(20)14-13(17)12-11(25-14)7-10(24-15(12)19)8-3-5-9(6-4-8)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)8-3-5-9(6-4-8)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:(3,4)(5,6)(21,22)/CRV:18.5/rA:37nCCCCCCCCCCCCCCCCNN+O-OOOOOSHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;s3d4;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:-1.7306,-.0076,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7395,1.9976,0;-.8675,.4975,0;1.736,-1.0071,0;2.6938,-1.3184,0;-2.6115,1.4976,0;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;-3.4789,1.9951,0;-4.3435,1.4926,0;.8674,-2.5037,0;4.7859,-1.3695,0;-3.4818,2.9951,0;0,-1.0058,0;4.7857,.3625,0;2.6938,.311,0;-1.7284,-.5076,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7395,2.4976,0;.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 CHEMBL107175_t0;CHEMBL107175_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107175_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107175_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107175_t0.sdf

Formula	C₁₆H₁₂N₂O₆S
MW	360.34
InChIKey	ZPWAMRAWYYYTNB-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	-105.23911
PM7_Total_Energy_ev	-4444.99864
PM7_Electronic_Energy_ev	-29979.75118
PM7_Dipole_Debye	3.84101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-2.202
PM7_COSMO_Area_square_ang	347.86
PM7_COSMO_Volue_cubic_ang	376.42
PM7_Electron_Affinity_ev	2.202
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	6.506
PM7_Global_Hardness_ev	3.253
PM7_Global_Softness_ev	0.3074085459575776
PM7_Chemical_Potential_ev	-5.455
PM7_Electronigativity_ev	5.455
PM7_Back_Donation_Energy_ev	-0.81325
PM7_Electrophilicity_ev	4.573781893636643
OPENEYE_Name	ethyl 3-amino-6-(4-nitrophenyl)-4-oxo-thieno[3,2-c]pyran-2-carboxylate
SMILES	c1cc(ccc1c2cc3c(c(c(s3)C(=O)OCC)N)c(=O)o2)[N+](=O)[O-]
Canonical_SMILES	CCOC(=O)c1sc2c(c1N)c(=O)oc(c2)c1ccc(cc1)[N](=O)O
InChI	1/C16H12N2O6S/c1-2-23-16(20)14-13(17)12-11(25-14)7-10(24-15(12)19)8-3-5-9(6-4-8)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)8-3-5-9(6-4-8)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:(3,4)(5,6)(21,22)/CRV:18.5/rA:37nCCCCCCCCCCCCCCCCNN+O-OOOOOSHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;s3d4;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:-1.7306,-.0076,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7395,1.9976,0;-.8675,.4975,0;1.736,-1.0071,0;2.6938,-1.3184,0;-2.6115,1.4976,0;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;-3.4789,1.9951,0;-4.3435,1.4926,0;.8674,-2.5037,0;4.7859,-1.3695,0;-3.4818,2.9951,0;0,-1.0058,0;4.7857,.3625,0;2.6938,.311,0;-1.7284,-.5076,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7395,2.4976,0;.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	CHEMBL107175_t0;CHEMBL107175_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107175_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107175_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107175_t0.sdf