CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191539_t0 (2533876)

Formula C₁₄H₁₀N₂O₃S

MW 286.3

InChIKey AUAKOOBLOIHYIA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.6834

PSA 99.9

MR 79.6295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.71502

PM7_Total_Energy_ev -3286.29621

PM7_Electronic_Energy_ev -21075.02762

PM7_Dipole_Debye 8.18852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.82

PM7_LUMO_Energy_ev -1.473

PM7_COSMO_Area_square_ang 282.24

PM7_COSMO_Volue_cubic_ang 308.06

PM7_Electron_Affinity_ev 1.473

PM7_Ionization_Energy_ev 8.82

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 3.6050717639853

OPENEYE_Name 2-(2-methyl-4-nitro-phenyl)-1,2-benzothiazol-3-one

SMILES c1ccc2c(c1)c(=O)n(s2)c3ccc(cc3C)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(c(c1)C)n1sc2c(c1=O)cccc2

InChI 1/C14H10N2O3S/c1-9-8-10(16(18)19)6-7-12(9)15-14(17)11-4-2-3-5-13(11)20-15/h2-8H,1H3

InChI_3D 1S/C14H11N2O3S/c1-9-8-10(16(18)19)6-7-12(9)15-14(17)11-4-2-3-5-13(11)20-15/h2-8H,1H3,(H,18,19)

AuxInfo 1/0/N:14,1,2,3,6,5,4,7,9,11,8,10,12,13,15,16,18,17,19,20/E:(18,19)/CRV:16.5/rA:30nCCCCCCCCCCCCCCNN+O-OOSHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s7;s4d9;s5d7;d6s8;s8;s9;s10s13;s11;s16;d13;d16;s12s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;/rC:;0,1.0058,0;.868,-.4979,0;4.7833,-.3652,0;5.7885,-.3652,0;.868,1.5137,0;5.7884,1.3698,0;1.736,-.0013,0;4.7832,1.3698,0;4.2858,.5023,0;6.2962,.5024,0;1.736,1.0058,0;2.6938,-.3126,0;4.2819,2.2351,0;3.2858,.5022,0;7.2962,.5024,0;7.7962,-.3636,0;3.0028,-1.2637,0;7.7961,1.3685,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;4.5327,-.7979,0;6.0373,-.7989,0;.868,2.0137,0;6.0371,1.8036,0;4.7146,2.4857,0;3.8493,1.9844,0;4.0313,2.6677,0;

Duplicates CHEMBL5191539_t0;CHEMBL5191539_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191539_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191539_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191539_t0.sdf

Formula	C₁₄H₁₀N₂O₃S
MW	286.3
InChIKey	AUAKOOBLOIHYIA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.6834
PSA	99.9
MR	79.6295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.71502
PM7_Total_Energy_ev	-3286.29621
PM7_Electronic_Energy_ev	-21075.02762
PM7_Dipole_Debye	8.18852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.82
PM7_LUMO_Energy_ev	-1.473
PM7_COSMO_Area_square_ang	282.24
PM7_COSMO_Volue_cubic_ang	308.06
PM7_Electron_Affinity_ev	1.473
PM7_Ionization_Energy_ev	8.82
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	3.6050717639853
OPENEYE_Name	2-(2-methyl-4-nitro-phenyl)-1,2-benzothiazol-3-one
SMILES	c1ccc2c(c1)c(=O)n(s2)c3ccc(cc3C)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(c(c1)C)n1sc2c(c1=O)cccc2
InChI	1/C14H10N2O3S/c1-9-8-10(16(18)19)6-7-12(9)15-14(17)11-4-2-3-5-13(11)20-15/h2-8H,1H3
InChI_3D	1S/C14H11N2O3S/c1-9-8-10(16(18)19)6-7-12(9)15-14(17)11-4-2-3-5-13(11)20-15/h2-8H,1H3,(H,18,19)
AuxInfo	1/0/N:14,1,2,3,6,5,4,7,9,11,8,10,12,13,15,16,18,17,19,20/E:(18,19)/CRV:16.5/rA:30nCCCCCCCCCCCCCCNN+O-OOSHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s7;s4d9;s5d7;d6s8;s8;s9;s10s13;s11;s16;d13;d16;s12s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;/rC:;0,1.0058,0;.868,-.4979,0;4.7833,-.3652,0;5.7885,-.3652,0;.868,1.5137,0;5.7884,1.3698,0;1.736,-.0013,0;4.7832,1.3698,0;4.2858,.5023,0;6.2962,.5024,0;1.736,1.0058,0;2.6938,-.3126,0;4.2819,2.2351,0;3.2858,.5022,0;7.2962,.5024,0;7.7962,-.3636,0;3.0028,-1.2637,0;7.7961,1.3685,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;4.5327,-.7979,0;6.0373,-.7989,0;.868,2.0137,0;6.0371,1.8036,0;4.7146,2.4857,0;3.8493,1.9844,0;4.0313,2.6677,0;
Duplicates	CHEMBL5191539_t0;CHEMBL5191539_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191539_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191539_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191539_t0.sdf