CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194774 (2537412)

Formula C₁₇H₁₇NO₂S

MW 299.39

InChIKey NZQCNZRRSOGPOD-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.8804

PSA 63.63

MR 89.0827

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.39396

PM7_Total_Energy_ev -3271.26119

PM7_Electronic_Energy_ev -21824.29498

PM7_Dipole_Debye 4.68292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 330.98

PM7_COSMO_Volue_cubic_ang 355.87

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 2.703101979126893

OPENEYE_Name 7-(3-phenylpropoxy)-4~{H}-1,4-benzothiazin-3-one

SMILES c1ccc(cc1)CCCOc2ccc3c(c2)SCC(=O)N3

Canonical_SMILES O=C1CSc2c(N1)ccc(c2)OCCCc1ccccc1

InChI 1/C17H17NO2S/c19-17-12-21-16-11-14(8-9-15(16)18-17)20-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,18,19)/f/h18H

InChI_3D 1S/C17H17NO2S/c19-17-12-21-16-11-14(8-9-15(16)18-17)20-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,18,19)

AuxInfo 1/1/N:1,2,3,16,4,5,15,7,6,17,8,14,9,11,10,12,13,18,19,20,21/E:(2,3)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;s13;s9;s15;s16;s10s13;d13;s11s17;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-6.0638,-1.5174,0;-6.0696,-.5174,0;-5.1977,-2.0174,0;-5.2006,-.0122,0;-4.3287,-1.5122,0;.8679,-.4977,0;;.8679,1.5135,0;-4.3257,-.5071,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;3.4748,.0023,0;3.4735,1.0079,0;-3.4612,-.0046,0;-2.5966,.498,0;-1.732,1.0005,0;2.6038,-.4989,0;4.3408,-.4978,0;-.8675,1.5031,0;2.6012,1.5123,0;-6.4961,-1.7687,0;-6.5037,-.2693,0;-5.197,-2.5174,0;-5.2035,.4877,0;-3.8957,-1.7623,0;.8677,-.9977,0;-.4326,-.2506,0;.8679,2.0135,0;3.6445,1.4777,0;3.966,.9214,0;-3.7124,.4277,0;-3.2099,-.4368,0;-2.8479,.9303,0;-2.3453,.0657,0;-1.9833,1.4328,0;-1.4808,.5682,0;2.6038,-.9989,0;

Duplicates CHEMBL5194774

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194774.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194774.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194774.sdf

Formula	C₁₇H₁₇NO₂S
MW	299.39
InChIKey	NZQCNZRRSOGPOD-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.8804
PSA	63.63
MR	89.0827
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.39396
PM7_Total_Energy_ev	-3271.26119
PM7_Electronic_Energy_ev	-21824.29498
PM7_Dipole_Debye	4.68292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	330.98
PM7_COSMO_Volue_cubic_ang	355.87
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	2.703101979126893
OPENEYE_Name	7-(3-phenylpropoxy)-4~{H}-1,4-benzothiazin-3-one
SMILES	c1ccc(cc1)CCCOc2ccc3c(c2)SCC(=O)N3
Canonical_SMILES	O=C1CSc2c(N1)ccc(c2)OCCCc1ccccc1
InChI	1/C17H17NO2S/c19-17-12-21-16-11-14(8-9-15(16)18-17)20-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,18,19)/f/h18H
InChI_3D	1S/C17H17NO2S/c19-17-12-21-16-11-14(8-9-15(16)18-17)20-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,18,19)
AuxInfo	1/1/N:1,2,3,16,4,5,15,7,6,17,8,14,9,11,10,12,13,18,19,20,21/E:(2,3)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;s13;s9;s15;s16;s10s13;d13;s11s17;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-6.0638,-1.5174,0;-6.0696,-.5174,0;-5.1977,-2.0174,0;-5.2006,-.0122,0;-4.3287,-1.5122,0;.8679,-.4977,0;;.8679,1.5135,0;-4.3257,-.5071,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;3.4748,.0023,0;3.4735,1.0079,0;-3.4612,-.0046,0;-2.5966,.498,0;-1.732,1.0005,0;2.6038,-.4989,0;4.3408,-.4978,0;-.8675,1.5031,0;2.6012,1.5123,0;-6.4961,-1.7687,0;-6.5037,-.2693,0;-5.197,-2.5174,0;-5.2035,.4877,0;-3.8957,-1.7623,0;.8677,-.9977,0;-.4326,-.2506,0;.8679,2.0135,0;3.6445,1.4777,0;3.966,.9214,0;-3.7124,.4277,0;-3.2099,-.4368,0;-2.8479,.9303,0;-2.3453,.0657,0;-1.9833,1.4328,0;-1.4808,.5682,0;2.6038,-.9989,0;
Duplicates	CHEMBL5194774
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194774.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194774.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194774.sdf