CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192964 (2535415)

Formula C₁₅H₁₁NO₅S

MW 317.32

InChIKey XGLMDKUAVBZGLN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 3.1866

PSA 89.13

MR 80.5885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.69651

PM7_Total_Energy_ev -3829.46831

PM7_Electronic_Energy_ev -25779.54319

PM7_Dipole_Debye 3.52361

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.91

PM7_LUMO_Energy_ev -1.438

PM7_COSMO_Area_square_ang 306.17

PM7_COSMO_Volue_cubic_ang 338.46

PM7_Electron_Affinity_ev 1.438

PM7_Ionization_Energy_ev 9.91

PM7_Energy_Gap_ev 8.472

PM7_Global_Hardness_ev 4.236

PM7_Global_Softness_ev 0.2360717658168083

PM7_Chemical_Potential_ev -5.674

PM7_Electronigativity_ev 5.674

PM7_Back_Donation_Energy_ev -1.059

PM7_Electrophilicity_ev 3.800079792256846

OPENEYE_Name benzyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate

SMILES c1ccc(cc1)COC(=O)N2C(=O)c3ccccc3S2(=O)=O

Canonical_SMILES O=C(N1C(=O)c2c(S1(=O)=O)cccc2)OCc1ccccc1

InChI 1/C15H11NO5S/c17-14-12-8-4-5-9-13(12)22(19,20)16(14)15(18)21-10-11-6-2-1-3-7-11/h1-9H,10H2

InChI_3D 1S/C15H11NO5S/c17-14-12-8-4-5-9-13(12)22(19,20)16(14)15(18)21-10-11-6-2-1-3-7-11/h1-9H,10H2

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,15,11,10,12,13,14,16,17,18,19,20,21,22/E:(2,3)(6,7)(19,20)/CRV:22.6/rA:33nCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11;s13s14;d13;d14;;;s14s15;s12s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;/rC:8.7961,1.3685,0;;8.2987,.501,0;8.2986,2.236,0;0,1.0058,0;.868,-.4979,0;7.2935,.501,0;7.2934,2.236,0;.868,1.5137,0;1.736,-.0013,0;6.7857,1.3684,0;1.736,1.0058,0;2.6938,-.3126,0;4.2858,.5023,0;5.7857,1.3684,0;3.2858,.5022,0;3.0028,-1.2637,0;4.7858,-.3637,0;2.2871,2.2304,0;3.5598,1.8168,0;4.7857,1.3683,0;2.6938,1.3168,0;9.2961,1.3686,0;-.4327,-.2506,0;8.5494,.0684,0;8.5492,2.6687,0;-.4337,1.2545,0;.8677,-.9979,0;7.0448,.0672,0;7.0447,2.6697,0;.868,2.0137,0;5.7858,.8684,0;5.7857,1.8684,0;

Duplicates CHEMBL5192964

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192964.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192964.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192964.sdf

Formula	C₁₅H₁₁NO₅S
MW	317.32
InChIKey	XGLMDKUAVBZGLN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	3.1866
PSA	89.13
MR	80.5885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.69651
PM7_Total_Energy_ev	-3829.46831
PM7_Electronic_Energy_ev	-25779.54319
PM7_Dipole_Debye	3.52361
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.91
PM7_LUMO_Energy_ev	-1.438
PM7_COSMO_Area_square_ang	306.17
PM7_COSMO_Volue_cubic_ang	338.46
PM7_Electron_Affinity_ev	1.438
PM7_Ionization_Energy_ev	9.91
PM7_Energy_Gap_ev	8.472
PM7_Global_Hardness_ev	4.236
PM7_Global_Softness_ev	0.2360717658168083
PM7_Chemical_Potential_ev	-5.674
PM7_Electronigativity_ev	5.674
PM7_Back_Donation_Energy_ev	-1.059
PM7_Electrophilicity_ev	3.800079792256846
OPENEYE_Name	benzyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
SMILES	c1ccc(cc1)COC(=O)N2C(=O)c3ccccc3S2(=O)=O
Canonical_SMILES	O=C(N1C(=O)c2c(S1(=O)=O)cccc2)OCc1ccccc1
InChI	1/C15H11NO5S/c17-14-12-8-4-5-9-13(12)22(19,20)16(14)15(18)21-10-11-6-2-1-3-7-11/h1-9H,10H2
InChI_3D	1S/C15H11NO5S/c17-14-12-8-4-5-9-13(12)22(19,20)16(14)15(18)21-10-11-6-2-1-3-7-11/h1-9H,10H2
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,15,11,10,12,13,14,16,17,18,19,20,21,22/E:(2,3)(6,7)(19,20)/CRV:22.6/rA:33nCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11;s13s14;d13;d14;;;s14s15;s12s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;/rC:8.7961,1.3685,0;;8.2987,.501,0;8.2986,2.236,0;0,1.0058,0;.868,-.4979,0;7.2935,.501,0;7.2934,2.236,0;.868,1.5137,0;1.736,-.0013,0;6.7857,1.3684,0;1.736,1.0058,0;2.6938,-.3126,0;4.2858,.5023,0;5.7857,1.3684,0;3.2858,.5022,0;3.0028,-1.2637,0;4.7858,-.3637,0;2.2871,2.2304,0;3.5598,1.8168,0;4.7857,1.3683,0;2.6938,1.3168,0;9.2961,1.3686,0;-.4327,-.2506,0;8.5494,.0684,0;8.5492,2.6687,0;-.4337,1.2545,0;.8677,-.9979,0;7.0448,.0672,0;7.0447,2.6697,0;.868,2.0137,0;5.7858,.8684,0;5.7857,1.8684,0;
Duplicates	CHEMBL5192964
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192964.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192964.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192964.sdf