CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08796_p7 (8428)

Formula C₂₁H₂₆N₃O₃S

MW 400.51

InChIKey DTVJXCOMJLLMAK-MATHBULTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.5405

PSA 81.4

MR 117.422

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.85306

PM7_Total_Energy_ev -4545.338

PM7_Electronic_Energy_ev -42480.89332

PM7_Dipole_Debye 9.09374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.829

PM7_LUMO_Energy_ev -3.604

PM7_COSMO_Area_square_ang 357.86

PM7_COSMO_Volue_cubic_ang 471.96

PM7_Electron_Affinity_ev 3.604

PM7_Ionization_Energy_ev 10.829

PM7_Energy_Gap_ev 7.225

PM7_Global_Hardness_ev 3.6125

PM7_Global_Softness_ev 0.2768166089965398

PM7_Chemical_Potential_ev -7.2165

PM7_Electronigativity_ev 7.2165

PM7_Back_Donation_Energy_ev -0.903125

PM7_Electrophilicity_ev 7.20801

OPENEYE_Name 2-(2-piperidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate

SMILES c1ccc2c(c1)N(c3c(cccn3)S2)C(=O)OCCOCC[NH+]4CCCCC4

Canonical_SMILES O=C(N1c2ccccc2Sc2c1nccc2)OCCOCC[NH+]1CCCCC1

InChI 1/C21H25N3O3S/c25-21(27-16-15-26-14-13-23-11-4-1-5-12-23)24-17-7-2-3-8-18(17)28-19-9-6-10-22-20(19)24/h2-3,6-10H,1,4-5,11-16H2/p+1/fC21H26N3O3S/h23H/q+1

InChI_3D 1S/C21H25N3O3S/c25-21(27-16-15-26-14-13-23-11-4-1-5-12-23)24-17-7-2-3-8-18(17)28-19-9-6-10-22-20(19)24/h2-3,6-10H,1,4-5,11-16H2/p+1

AuxInfo 1/1/N:13,1,2,14,15,3,4,5,6,7,16,17,18,19,21,20,8,9,10,11,12,22,24,23,25,27,26,28/E:(4,5)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;;;s13;s13;s14;s15;;s18;;s20;d7s11;s8s11s12;s16s17s18;d12;s12s20;s19s21;s9s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:;.0004,-1.0081,0;-5.2154,-1.0085,0;-.8739,.5066,0;-.8732,-1.5096,0;-4.3475,-1.5061,0;-5.2154,-.0028,0;-1.7419,-.0006,0;-1.7416,-1.0087,0;-3.4783,-1.0085,0;-3.4796,-.0028,0;-2.6169,1.5039,0;-2.2111,10.2925,0;-1.8657,9.354,0;-3.1955,10.4683,0;-2.5113,8.5836,0;-3.8411,9.6979,0;-3.4976,7.0016,0;-3.4949,6.0016,0;-3.4869,3.0016,0;-3.4896,4.0016,0;-4.3475,.5051,0;-2.6142,.5039,0;-3.5023,8.7516,0;-1.7522,2.0062,0;-3.4842,2.0016,0;-3.4922,5.0016,0;-2.6116,-1.5074,0;.4332,.2497,0;.4332,-1.2585,0;-5.648,-1.2592,0;-.8748,1.0066,0;-.8737,-2.0096,0;-4.3477,-2.0061,0;-5.6491,.2459,0;-2.211,10.7925,0;-1.7188,10.3802,0;-1.4333,9.6052,0;-1.5436,8.9716,0;-3.6285,10.7185,0;-3.024,10.938,0;-2.0776,8.3347,0;-2.6801,8.1129,0;-4.2749,9.4493,0;-4.162,10.0813,0;-3.9976,7.0002,0;-2.9976,7.0029,0;-2.9949,6.0029,0;-3.9949,6.0002,0;-2.9869,3.0029,0;-3.9869,3.0002,0;-3.9896,4.0002,0;-2.9896,4.0029,0;-3.9948,8.6654,0;

Duplicates DB08796_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08796_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08796_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08796_p7.sdf

Formula	C₂₁H₂₆N₃O₃S
MW	400.51
InChIKey	DTVJXCOMJLLMAK-MATHBULTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.5405
PSA	81.4
MR	117.422
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.85306
PM7_Total_Energy_ev	-4545.338
PM7_Electronic_Energy_ev	-42480.89332
PM7_Dipole_Debye	9.09374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.829
PM7_LUMO_Energy_ev	-3.604
PM7_COSMO_Area_square_ang	357.86
PM7_COSMO_Volue_cubic_ang	471.96
PM7_Electron_Affinity_ev	3.604
PM7_Ionization_Energy_ev	10.829
PM7_Energy_Gap_ev	7.225
PM7_Global_Hardness_ev	3.6125
PM7_Global_Softness_ev	0.2768166089965398
PM7_Chemical_Potential_ev	-7.2165
PM7_Electronigativity_ev	7.2165
PM7_Back_Donation_Energy_ev	-0.903125
PM7_Electrophilicity_ev	7.20801
OPENEYE_Name	2-(2-piperidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate
SMILES	c1ccc2c(c1)N(c3c(cccn3)S2)C(=O)OCCOCC[NH+]4CCCCC4
Canonical_SMILES	O=C(N1c2ccccc2Sc2c1nccc2)OCCOCC[NH+]1CCCCC1
InChI	1/C21H25N3O3S/c25-21(27-16-15-26-14-13-23-11-4-1-5-12-23)24-17-7-2-3-8-18(17)28-19-9-6-10-22-20(19)24/h2-3,6-10H,1,4-5,11-16H2/p+1/fC21H26N3O3S/h23H/q+1
InChI_3D	1S/C21H25N3O3S/c25-21(27-16-15-26-14-13-23-11-4-1-5-12-23)24-17-7-2-3-8-18(17)28-19-9-6-10-22-20(19)24/h2-3,6-10H,1,4-5,11-16H2/p+1
AuxInfo	1/1/N:13,1,2,14,15,3,4,5,6,7,16,17,18,19,21,20,8,9,10,11,12,22,24,23,25,27,26,28/E:(4,5)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;;;s13;s13;s14;s15;;s18;;s20;d7s11;s8s11s12;s16s17s18;d12;s12s20;s19s21;s9s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:;.0004,-1.0081,0;-5.2154,-1.0085,0;-.8739,.5066,0;-.8732,-1.5096,0;-4.3475,-1.5061,0;-5.2154,-.0028,0;-1.7419,-.0006,0;-1.7416,-1.0087,0;-3.4783,-1.0085,0;-3.4796,-.0028,0;-2.6169,1.5039,0;-2.2111,10.2925,0;-1.8657,9.354,0;-3.1955,10.4683,0;-2.5113,8.5836,0;-3.8411,9.6979,0;-3.4976,7.0016,0;-3.4949,6.0016,0;-3.4869,3.0016,0;-3.4896,4.0016,0;-4.3475,.5051,0;-2.6142,.5039,0;-3.5023,8.7516,0;-1.7522,2.0062,0;-3.4842,2.0016,0;-3.4922,5.0016,0;-2.6116,-1.5074,0;.4332,.2497,0;.4332,-1.2585,0;-5.648,-1.2592,0;-.8748,1.0066,0;-.8737,-2.0096,0;-4.3477,-2.0061,0;-5.6491,.2459,0;-2.211,10.7925,0;-1.7188,10.3802,0;-1.4333,9.6052,0;-1.5436,8.9716,0;-3.6285,10.7185,0;-3.024,10.938,0;-2.0776,8.3347,0;-2.6801,8.1129,0;-4.2749,9.4493,0;-4.162,10.0813,0;-3.9976,7.0002,0;-2.9976,7.0029,0;-2.9949,6.0029,0;-3.9949,6.0002,0;-2.9869,3.0029,0;-3.9869,3.0002,0;-3.9896,4.0002,0;-2.9896,4.0029,0;-3.9948,8.6654,0;
Duplicates	DB08796_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08796_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08796_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08796_p7.sdf