CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08122_t0 (7671)

Formula C₁₆H₁₅N₃O₃S

MW 329.37

InChIKey IKASAFLVQIJQOK-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 3.6825

PSA 95.68

MR 91.5821

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.19754

PM7_Total_Energy_ev -3788.43714

PM7_Electronic_Energy_ev -26031.02902

PM7_Dipole_Debye 6.55564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -1.234

PM7_COSMO_Area_square_ang 333.89

PM7_COSMO_Volue_cubic_ang 367.62

PM7_Electron_Affinity_ev 1.234

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 7.42

PM7_Global_Hardness_ev 3.71

PM7_Global_Softness_ev 0.2695417789757412

PM7_Chemical_Potential_ev -4.944

PM7_Electronigativity_ev 4.944

PM7_Back_Donation_Energy_ev -0.9275

PM7_Electrophilicity_ev 3.294223180592992

OPENEYE_Name ~{N}-methyl-4-[[(~{Z})-(2-oxoindolin-3-ylidene)methyl]amino]benzenesulfonamide

SMILES c1ccc2c(c1)C(=CNc3ccc(cc3)S(=O)(=O)NC)C(=O)N2

Canonical_SMILES CNS(=O)(=O)c1ccc(cc1)N/C=C/1C(=O)Nc2c1cccc2

InChI 1/C16H15N3O3S/c1-17-23(21,22)12-8-6-11(7-9-12)18-10-14-13-4-2-3-5-15(13)19-16(14)20/h2-10,17-18H,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H15N3O3S/c1-17-23(21,22)12-8-6-11(7-9-12)18-10-14-13-4-2-3-5-15(13)19-16(14)20/h2-10,17-18H,1H3,(H,19,20)/b14-10-

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,15,11,12,9,13,10,14,19,18,17,20,21,22,23/E:(6,7)(8,9)(21,22)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s13;w13;;s10s14;s11s15;s16;d14;;;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s17;s18;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.2686,-2.6277,0;3.6185,-3.1638,0;5.5792,-3.5837,0;3.9291,-4.1198,0;1.736,-.0012,0;1.736,1.0058,0;4.2899,-2.4226,0;4.911,-4.3346,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;4.8598,-6.9799,0;2.6938,1.3169,0;3.9809,-1.4715,0;5.529,-6.2368,0;4.2858,.5024,0;6.1711,-4.9767,0;4.2689,-5.5947,0;5.22,-5.2857,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.6027,-2.2557,0;3.1296,-3.0591,0;6.0686,-3.6863,0;3.5934,-4.4904,0;2.6682,-1.6351,0;5.2314,-7.3145,0;4.4882,-6.6453,0;4.5252,-7.3514,0;2.8483,1.7924,0;4.3155,-1.1,0;6.018,-6.3408,0;

Duplicates DB08122_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08122_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08122_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08122_t0.sdf

Formula	C₁₆H₁₅N₃O₃S
MW	329.37
InChIKey	IKASAFLVQIJQOK-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	3.6825
PSA	95.68
MR	91.5821
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.19754
PM7_Total_Energy_ev	-3788.43714
PM7_Electronic_Energy_ev	-26031.02902
PM7_Dipole_Debye	6.55564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-1.234
PM7_COSMO_Area_square_ang	333.89
PM7_COSMO_Volue_cubic_ang	367.62
PM7_Electron_Affinity_ev	1.234
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	7.42
PM7_Global_Hardness_ev	3.71
PM7_Global_Softness_ev	0.2695417789757412
PM7_Chemical_Potential_ev	-4.944
PM7_Electronigativity_ev	4.944
PM7_Back_Donation_Energy_ev	-0.9275
PM7_Electrophilicity_ev	3.294223180592992
OPENEYE_Name	~{N}-methyl-4-[[(~{Z})-(2-oxoindolin-3-ylidene)methyl]amino]benzenesulfonamide
SMILES	c1ccc2c(c1)C(=CNc3ccc(cc3)S(=O)(=O)NC)C(=O)N2
Canonical_SMILES	CNS(=O)(=O)c1ccc(cc1)N/C=C/1C(=O)Nc2c1cccc2
InChI	1/C16H15N3O3S/c1-17-23(21,22)12-8-6-11(7-9-12)18-10-14-13-4-2-3-5-15(13)19-16(14)20/h2-10,17-18H,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H15N3O3S/c1-17-23(21,22)12-8-6-11(7-9-12)18-10-14-13-4-2-3-5-15(13)19-16(14)20/h2-10,17-18H,1H3,(H,19,20)/b14-10-
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,15,11,12,9,13,10,14,19,18,17,20,21,22,23/E:(6,7)(8,9)(21,22)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s13;w13;;s10s14;s11s15;s16;d14;;;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s17;s18;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.2686,-2.6277,0;3.6185,-3.1638,0;5.5792,-3.5837,0;3.9291,-4.1198,0;1.736,-.0012,0;1.736,1.0058,0;4.2899,-2.4226,0;4.911,-4.3346,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;4.8598,-6.9799,0;2.6938,1.3169,0;3.9809,-1.4715,0;5.529,-6.2368,0;4.2858,.5024,0;6.1711,-4.9767,0;4.2689,-5.5947,0;5.22,-5.2857,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.6027,-2.2557,0;3.1296,-3.0591,0;6.0686,-3.6863,0;3.5934,-4.4904,0;2.6682,-1.6351,0;5.2314,-7.3145,0;4.4882,-6.6453,0;4.5252,-7.3514,0;2.8483,1.7924,0;4.3155,-1.1,0;6.018,-6.3408,0;
Duplicates	DB08122_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08122_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08122_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08122_t0.sdf