CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194794_t1 (2537431)

Formula C₁₆H₁₅NO₅S

MW 333.36

InChIKey JWVDPYXTUJLDPR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 1.0358

PSA 98.25

MR 87.429

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.95442

PM7_Total_Energy_ev -4005.0293

PM7_Electronic_Energy_ev -29809.28682

PM7_Dipole_Debye 4.5229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev -1.464

PM7_COSMO_Area_square_ang 307.2

PM7_COSMO_Volue_cubic_ang 366.33

PM7_Electron_Affinity_ev 1.464

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -5.4605

PM7_Electronigativity_ev 5.4605

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 3.7303966282997623

OPENEYE_Name (8~{a}~{S})-7-benzyl-6-methoxy-1,1-dioxo-3,8~{a}-dihydro-2~{H}-1$l^{6},4-benzothiazine-5,8-dione

SMILES c1ccc(cc1)CC2=C(C(=O)C3=NCCS(=O)(=O)C3C2=O)OC

Canonical_SMILES COC1=C(Cc2ccccc2)C(=O)[C@@H]2C(=NCCS2(=O)=O)C1=O

InChI 1/C16H15NO5S/c1-22-15-11(9-10-5-3-2-4-6-10)13(18)16-12(14(15)19)17-7-8-23(16,20)21/h2-6,16H,7-9H2,1H3

InChI_3D 1S/C16H15NO5S/c1-22-15-11(9-10-5-3-2-4-6-10)13(18)16-12(14(15)19)17-7-8-23(16,20)21/h2-6,16H,7-9H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:15,1,2,3,4,5,13,14,16,6,7,8,11,12,9,10,17,18,19,20,21,22,23/E:(3,4)(5,6)(20,21)/CRV:23.6/rA:38cCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s8;s7s10;s8s9;;s13;;s6s7;d8s13;d11;d12;;;s9s15;s10s14d20d21;s1;s2;s3;s4;s5;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;/rC:-3.479,3.0006,0;-2.6159,3.5057,0;-3.4789,2.0006,0;-1.7439,3.0056,0;-2.6069,1.5005,0;-1.735,2.0005,0;0,1.0056,0;1.7371,0,0;;1.7358,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;3.4748,.0023,0;3.4735,1.0079,0;-.8638,-1.5013,0;-.8675,1.5031,0;2.6038,-.4989,0;.8679,2.5135,0;.8676,-1.4977,0;1.9555,2.2759,0;3.2428,2.2794,0;-.8653,-.5013,0;2.6012,1.5123,0;-3.9127,3.2493,0;-2.6181,4.0057,0;-3.9116,1.7499,0;-1.3123,3.2582,0;-2.607,1.0005,0;1.3022,.7566,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.6188,1.9368,0;-1.1162,1.0693,0;

Duplicates CHEMBL5194794_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194794_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194794_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194794_t1.sdf

Formula	C₁₆H₁₅NO₅S
MW	333.36
InChIKey	JWVDPYXTUJLDPR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	1.0358
PSA	98.25
MR	87.429
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.95442
PM7_Total_Energy_ev	-4005.0293
PM7_Electronic_Energy_ev	-29809.28682
PM7_Dipole_Debye	4.5229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	-1.464
PM7_COSMO_Area_square_ang	307.2
PM7_COSMO_Volue_cubic_ang	366.33
PM7_Electron_Affinity_ev	1.464
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-5.4605
PM7_Electronigativity_ev	5.4605
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	3.7303966282997623
OPENEYE_Name	(8~{a}~{S})-7-benzyl-6-methoxy-1,1-dioxo-3,8~{a}-dihydro-2~{H}-1$l^{6},4-benzothiazine-5,8-dione
SMILES	c1ccc(cc1)CC2=C(C(=O)C3=NCCS(=O)(=O)C3C2=O)OC
Canonical_SMILES	COC1=C(Cc2ccccc2)C(=O)[C@@H]2C(=NCCS2(=O)=O)C1=O
InChI	1/C16H15NO5S/c1-22-15-11(9-10-5-3-2-4-6-10)13(18)16-12(14(15)19)17-7-8-23(16,20)21/h2-6,16H,7-9H2,1H3
InChI_3D	1S/C16H15NO5S/c1-22-15-11(9-10-5-3-2-4-6-10)13(18)16-12(14(15)19)17-7-8-23(16,20)21/h2-6,16H,7-9H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:15,1,2,3,4,5,13,14,16,6,7,8,11,12,9,10,17,18,19,20,21,22,23/E:(3,4)(5,6)(20,21)/CRV:23.6/rA:38cCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s8;s7s10;s8s9;;s13;;s6s7;d8s13;d11;d12;;;s9s15;s10s14d20d21;s1;s2;s3;s4;s5;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;/rC:-3.479,3.0006,0;-2.6159,3.5057,0;-3.4789,2.0006,0;-1.7439,3.0056,0;-2.6069,1.5005,0;-1.735,2.0005,0;0,1.0056,0;1.7371,0,0;;1.7358,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;3.4748,.0023,0;3.4735,1.0079,0;-.8638,-1.5013,0;-.8675,1.5031,0;2.6038,-.4989,0;.8679,2.5135,0;.8676,-1.4977,0;1.9555,2.2759,0;3.2428,2.2794,0;-.8653,-.5013,0;2.6012,1.5123,0;-3.9127,3.2493,0;-2.6181,4.0057,0;-3.9116,1.7499,0;-1.3123,3.2582,0;-2.607,1.0005,0;1.3022,.7566,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.6188,1.9368,0;-1.1162,1.0693,0;
Duplicates	CHEMBL5194794_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194794_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194794_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194794_t1.sdf