CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07572 (7034)

Formula C₁₆H₁₉N₃O₄S

MW 349.4

InChIKey ITYCDQJBLCTIID-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 3.8518

PSA 105.77

MR 90.0204

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.3028

PM7_Total_Energy_ev -4138.2356

PM7_Electronic_Energy_ev -28834.75472

PM7_Dipole_Debye 10.71123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.719

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 367.15

PM7_COSMO_Volue_cubic_ang 401.26

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 9.719

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -5.156

PM7_Electronigativity_ev 5.156

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 2.9130326539557307

OPENEYE_Name 3-(p-tolylsulfonylamino)propyl ~{N}-(4-pyridyl)carbamate

SMILES c1cc(ccc1C)S(=O)(=O)NCCCOC(=O)Nc2ccncc2

Canonical_SMILES O=C(Nc1ccncc1)OCCCNS(=O)(=O)c1ccc(cc1)C

InChI 1/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)/f/h19H

InChI_3D 1S/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,15,7,8,16,9,10,11,12,17,19,18,20,21,22,23,24/E:(3,4)(5,6)(7,8)(10,11)(21,22)/F:m/E:m/CRV:24.6/rA:43nCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;;s9;;s14;s14;s7d8;s10s12;s15;d12;;;s12s16;s11s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;/rC:-5.1976,-8.0129,0;-3.4626,-8.0129,0;-5.1976,-7.0077,0;-3.4626,-7.0077,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3301,-8.5104,0;;-4.3301,-6.5,0;-.866,-1.5,0;-4.3301,-9.5104,0;-2.5981,-3.5,0;-3.4641,-4,0;-1.7321,-3,0;0,2.0104,0;0,-1,0;-4.3301,-4.5,0;-1.7321,-1,0;-5.3301,-5.5,0;-3.3301,-5.5,0;-.866,-2.5,0;-4.3301,-5.5,0;-5.6303,-8.2635,0;-3.03,-8.2635,0;-5.6314,-6.759,0;-3.0289,-6.759,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8301,-9.5104,0;-4.8301,-9.5104,0;-4.3301,-10.0104,0;-2.8481,-3.067,0;-2.3481,-3.933,0;-3.2141,-4.433,0;-3.7141,-3.567,0;-1.9821,-2.567,0;-1.4821,-3.433,0;.433,-1.25,0;-4.7631,-4.25,0;

Duplicates DB07572

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07572.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07572.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07572.sdf

Formula	C₁₆H₁₉N₃O₄S
MW	349.4
InChIKey	ITYCDQJBLCTIID-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	3.8518
PSA	105.77
MR	90.0204
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.3028
PM7_Total_Energy_ev	-4138.2356
PM7_Electronic_Energy_ev	-28834.75472
PM7_Dipole_Debye	10.71123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.719
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	367.15
PM7_COSMO_Volue_cubic_ang	401.26
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	9.719
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-5.156
PM7_Electronigativity_ev	5.156
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	2.9130326539557307
OPENEYE_Name	3-(p-tolylsulfonylamino)propyl ~{N}-(4-pyridyl)carbamate
SMILES	c1cc(ccc1C)S(=O)(=O)NCCCOC(=O)Nc2ccncc2
Canonical_SMILES	O=C(Nc1ccncc1)OCCCNS(=O)(=O)c1ccc(cc1)C
InChI	1/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)/f/h19H
InChI_3D	1S/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,15,7,8,16,9,10,11,12,17,19,18,20,21,22,23,24/E:(3,4)(5,6)(7,8)(10,11)(21,22)/F:m/E:m/CRV:24.6/rA:43nCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;;s9;;s14;s14;s7d8;s10s12;s15;d12;;;s12s16;s11s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;/rC:-5.1976,-8.0129,0;-3.4626,-8.0129,0;-5.1976,-7.0077,0;-3.4626,-7.0077,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3301,-8.5104,0;;-4.3301,-6.5,0;-.866,-1.5,0;-4.3301,-9.5104,0;-2.5981,-3.5,0;-3.4641,-4,0;-1.7321,-3,0;0,2.0104,0;0,-1,0;-4.3301,-4.5,0;-1.7321,-1,0;-5.3301,-5.5,0;-3.3301,-5.5,0;-.866,-2.5,0;-4.3301,-5.5,0;-5.6303,-8.2635,0;-3.03,-8.2635,0;-5.6314,-6.759,0;-3.0289,-6.759,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8301,-9.5104,0;-4.8301,-9.5104,0;-4.3301,-10.0104,0;-2.8481,-3.067,0;-2.3481,-3.933,0;-3.2141,-4.433,0;-3.7141,-3.567,0;-1.9821,-2.567,0;-1.4821,-3.433,0;.433,-1.25,0;-4.7631,-4.25,0;
Duplicates	DB07572
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07572.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07572.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07572.sdf