CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02519_t1 (2796)

Formula C₁₆H₉N₂O₅S

MW 341.32

InChIKey BYYOTMYLPPUWCF-AAOJIYRFNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 2.9537

PSA 128.2

MR 90.476

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.59084

PM7_Total_Energy_ev -4112.0006

PM7_Electronic_Energy_ev -28099.19058

PM7_Dipole_Debye 19.3357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.923

PM7_LUMO_Energy_ev 0.676

PM7_COSMO_Area_square_ang 317.73

PM7_COSMO_Volue_cubic_ang 349.53

PM7_Electron_Affinity_ev -0.676

PM7_Ionization_Energy_ev 5.923

PM7_Energy_Gap_ev 6.599

PM7_Global_Hardness_ev 3.2995

PM7_Global_Softness_ev 0.30307622367025305

PM7_Chemical_Potential_ev -2.6235

PM7_Electronigativity_ev 2.6235

PM7_Back_Donation_Energy_ev -0.824875

PM7_Electrophilicity_ev 1.0429992801939687

OPENEYE_Name 2-hydroxy-3-(3-oxoindol-2-yl)-1~{H}-indole-5-sulfonate

SMILES c1ccc2c(c1)C(=O)C(=N2)c3c4cc(ccc4[nH]c3O)S(=O)(=O)[O-]

Canonical_SMILES O=C1c2ccccc2N=C1c1c(O)[nH]c2c1cc(cc2)S(=O)(=O)O

InChI 1/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,18,20H,(H,21,22,23)/p-1/fC16H9N2O5S/q-1

InChI_3D 1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,18,20H,(H,21,22,23)

AuxInfo 1/1/N:1,2,3,4,6,5,7,12,8,9,10,11,13,15,14,16,17,18,19,20,21,22,23,24/E:(21,22,23)/F:m/E:m/CRV:24.6/rA:33nCCCCCCCCCCCCCCCCNNOOOOO-SHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s9;s8;s13s14;d13;s10d15;s11s16;d14;s16;;;;s12d21d22s23;s1;s2;s3;s4;s5;s6;s7;s18;s20;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5868,1.6747,0;6.3718,2.6572,0;4.6736,2.2961,0;1.736,-.0012,0;4.8778,1.3171,0;1.736,1.0058,0;5.8355,1.0061,0;5.4152,2.9679,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;2.6938,1.3169,0;5.8355,-.001,0;3.0028,-1.2636,0;4.569,-1.2635,0;4.2279,3.7363,0;6.1836,4.1551,0;4.9963,4.9235,0;5.2057,3.9457,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0623,1.5202,0;6.7423,2.9929,0;4.1981,2.4508,0;6.24,-.2948,0;4.9036,-1.635,0;

Duplicates DB02519_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02519_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02519_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02519_t1.sdf

Formula	C₁₆H₉N₂O₅S
MW	341.32
InChIKey	BYYOTMYLPPUWCF-AAOJIYRFNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	2.9537
PSA	128.2
MR	90.476
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.59084
PM7_Total_Energy_ev	-4112.0006
PM7_Electronic_Energy_ev	-28099.19058
PM7_Dipole_Debye	19.3357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.923
PM7_LUMO_Energy_ev	0.676
PM7_COSMO_Area_square_ang	317.73
PM7_COSMO_Volue_cubic_ang	349.53
PM7_Electron_Affinity_ev	-0.676
PM7_Ionization_Energy_ev	5.923
PM7_Energy_Gap_ev	6.599
PM7_Global_Hardness_ev	3.2995
PM7_Global_Softness_ev	0.30307622367025305
PM7_Chemical_Potential_ev	-2.6235
PM7_Electronigativity_ev	2.6235
PM7_Back_Donation_Energy_ev	-0.824875
PM7_Electrophilicity_ev	1.0429992801939687
OPENEYE_Name	2-hydroxy-3-(3-oxoindol-2-yl)-1~{H}-indole-5-sulfonate
SMILES	c1ccc2c(c1)C(=O)C(=N2)c3c4cc(ccc4[nH]c3O)S(=O)(=O)[O-]
Canonical_SMILES	O=C1c2ccccc2N=C1c1c(O)[nH]c2c1cc(cc2)S(=O)(=O)O
InChI	1/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,18,20H,(H,21,22,23)/p-1/fC16H9N2O5S/q-1
InChI_3D	1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,18,20H,(H,21,22,23)
AuxInfo	1/1/N:1,2,3,4,6,5,7,12,8,9,10,11,13,15,14,16,17,18,19,20,21,22,23,24/E:(21,22,23)/F:m/E:m/CRV:24.6/rA:33nCCCCCCCCCCCCCCCCNNOOOOO-SHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s9;s8;s13s14;d13;s10d15;s11s16;d14;s16;;;;s12d21d22s23;s1;s2;s3;s4;s5;s6;s7;s18;s20;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5868,1.6747,0;6.3718,2.6572,0;4.6736,2.2961,0;1.736,-.0012,0;4.8778,1.3171,0;1.736,1.0058,0;5.8355,1.0061,0;5.4152,2.9679,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;2.6938,1.3169,0;5.8355,-.001,0;3.0028,-1.2636,0;4.569,-1.2635,0;4.2279,3.7363,0;6.1836,4.1551,0;4.9963,4.9235,0;5.2057,3.9457,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0623,1.5202,0;6.7423,2.9929,0;4.1981,2.4508,0;6.24,-.2948,0;4.9036,-1.635,0;
Duplicates	DB02519_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02519_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02519_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02519_t1.sdf