CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08122_t1 (7672)

Formula C₁₆H₁₅N₃O₃S

MW 329.37

InChIKey GXZJLHQMNOLIAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 4.0039

PSA 102.93

MR 89.9134

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.89002

PM7_Total_Energy_ev -3787.30026

PM7_Electronic_Energy_ev -26066.17985

PM7_Dipole_Debye 9.99281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 335.72

PM7_COSMO_Volue_cubic_ang 369.37

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 2.6619577772385346

OPENEYE_Name 4-[(~{E})-(2-hydroxy-1~{H}-indol-3-yl)methyleneamino]-~{N}-methyl-benzenesulfonamide

SMILES c1ccc2c(c1)c(c([nH]2)O)C=Nc3ccc(cc3)S(=O)(=O)NC

Canonical_SMILES CNS(=O)(=O)c1ccc(cc1)/N=C/c1c(O)[nH]c2c1cccc2

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/h2-10,17,19-20H,1H3

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/h2-10,17,19-20H,1H3/b18-10+

AuxInfo 1/0/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)/CRV:23.6/rA:38nCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;d13;s13;;s10s14;s11w15;s16;s14;;;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s17;s19;s20;/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;6.018,-6.3408,0;4.5358,.9354,0;

Duplicates DB08122_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08122_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08122_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08122_t1.sdf

Formula	C₁₆H₁₅N₃O₃S
MW	329.37
InChIKey	GXZJLHQMNOLIAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	4.0039
PSA	102.93
MR	89.9134
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.89002
PM7_Total_Energy_ev	-3787.30026
PM7_Electronic_Energy_ev	-26066.17985
PM7_Dipole_Debye	9.99281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	335.72
PM7_COSMO_Volue_cubic_ang	369.37
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	2.6619577772385346
OPENEYE_Name	4-[(~{E})-(2-hydroxy-1~{H}-indol-3-yl)methyleneamino]-~{N}-methyl-benzenesulfonamide
SMILES	c1ccc2c(c1)c(c([nH]2)O)C=Nc3ccc(cc3)S(=O)(=O)NC
Canonical_SMILES	CNS(=O)(=O)c1ccc(cc1)/N=C/c1c(O)[nH]c2c1cccc2
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/h2-10,17,19-20H,1H3
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/h2-10,17,19-20H,1H3/b18-10+
AuxInfo	1/0/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)/CRV:23.6/rA:38nCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;d13;s13;;s10s14;s11w15;s16;s14;;;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s17;s19;s20;/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;6.018,-6.3408,0;4.5358,.9354,0;
Duplicates	DB08122_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08122_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08122_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08122_t1.sdf