CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190892 (2533153)

Formula C₁₅H₁₁NO₄S

MW 301.32

InChIKey NJNWAXRYQYNUMH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.6191

PSA 79.9

MR 79.1145

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.52997

PM7_Total_Energy_ev -3534.57256

PM7_Electronic_Energy_ev -23509.25391

PM7_Dipole_Debye 5.77091

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev -1.553

PM7_COSMO_Area_square_ang 294.69

PM7_COSMO_Volue_cubic_ang 325.68

PM7_Electron_Affinity_ev 1.553

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -5.6065

PM7_Electronigativity_ev 5.6065

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 3.8772471012705068

OPENEYE_Name 1,1-dioxo-2-(2-phenylacetyl)-1,2-benzothiazol-3-one

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

Canonical_SMILES O=C(N1C(=O)c2c(S1(=O)=O)cccc2)Cc1ccccc1

InChI 1/C15H11NO4S/c17-14(10-11-6-2-1-3-7-11)16-15(18)12-8-4-5-9-13(12)21(16,19)20/h1-9H,10H2

InChI_3D 1S/C15H11NO4S/c17-14(10-11-6-2-1-3-7-11)16-15(18)12-8-4-5-9-13(12)21(16,19)20/h1-9H,10H2

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,15,11,10,12,14,13,16,18,17,19,20,21/E:(2,3)(6,7)(19,20)/CRV:21.6/rA:32nCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11s14;s13s14;d13;d14;;;s12s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;/rC:6.2912,-2.9707,0;;5.2912,-2.9737,0;6.7937,-2.1061,0;0,1.0058,0;.868,-.4979,0;4.7885,-2.1032,0;6.291,-1.2356,0;.868,1.5137,0;1.736,-.0013,0;5.2859,-1.2297,0;1.736,1.0058,0;2.6938,-.3126,0;4.2858,.5023,0;4.7858,-.3637,0;3.2858,.5022,0;3.0028,-1.2637,0;4.7857,1.3683,0;2.2871,2.2304,0;3.5598,1.8168,0;2.6938,1.3168,0;6.5412,-3.4037,0;-.4327,-.2506,0;5.0418,-3.4071,0;7.2937,-2.1068,0;-.4337,1.2545,0;.8677,-.9979,0;4.2885,-2.1047,0;6.5423,-.8033,0;.868,2.0137,0;4.3529,-.6138,0;5.2188,-.1137,0;

Duplicates CHEMBL5190892

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190892.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190892.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190892.sdf

Formula	C₁₅H₁₁NO₄S
MW	301.32
InChIKey	NJNWAXRYQYNUMH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.6191
PSA	79.9
MR	79.1145
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.52997
PM7_Total_Energy_ev	-3534.57256
PM7_Electronic_Energy_ev	-23509.25391
PM7_Dipole_Debye	5.77091
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	-1.553
PM7_COSMO_Area_square_ang	294.69
PM7_COSMO_Volue_cubic_ang	325.68
PM7_Electron_Affinity_ev	1.553
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-5.6065
PM7_Electronigativity_ev	5.6065
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	3.8772471012705068
OPENEYE_Name	1,1-dioxo-2-(2-phenylacetyl)-1,2-benzothiazol-3-one
SMILES	c1ccc(cc1)CC(=O)N2C(=O)c3ccccc3S2(=O)=O
Canonical_SMILES	O=C(N1C(=O)c2c(S1(=O)=O)cccc2)Cc1ccccc1
InChI	1/C15H11NO4S/c17-14(10-11-6-2-1-3-7-11)16-15(18)12-8-4-5-9-13(12)21(16,19)20/h1-9H,10H2
InChI_3D	1S/C15H11NO4S/c17-14(10-11-6-2-1-3-7-11)16-15(18)12-8-4-5-9-13(12)21(16,19)20/h1-9H,10H2
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,15,11,10,12,14,13,16,18,17,19,20,21/E:(2,3)(6,7)(19,20)/CRV:21.6/rA:32nCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11s14;s13s14;d13;d14;;;s12s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;/rC:6.2912,-2.9707,0;;5.2912,-2.9737,0;6.7937,-2.1061,0;0,1.0058,0;.868,-.4979,0;4.7885,-2.1032,0;6.291,-1.2356,0;.868,1.5137,0;1.736,-.0013,0;5.2859,-1.2297,0;1.736,1.0058,0;2.6938,-.3126,0;4.2858,.5023,0;4.7858,-.3637,0;3.2858,.5022,0;3.0028,-1.2637,0;4.7857,1.3683,0;2.2871,2.2304,0;3.5598,1.8168,0;2.6938,1.3168,0;6.5412,-3.4037,0;-.4327,-.2506,0;5.0418,-3.4071,0;7.2937,-2.1068,0;-.4337,1.2545,0;.8677,-.9979,0;4.2885,-2.1047,0;6.5423,-.8033,0;.868,2.0137,0;4.3529,-.6138,0;5.2188,-.1137,0;
Duplicates	CHEMBL5190892
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190892.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190892.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190892.sdf