CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08796_p0 (8427)

Formula C₂₁H₂₅N₃O₃S

MW 399.51

InChIKey DTVJXCOMJLLMAK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.3263

PSA 80.2

MR 116.459

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.92665

PM7_Total_Energy_ev -4537.18667

PM7_Electronic_Energy_ev -37567.35473

PM7_Dipole_Debye 2.40101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.188

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 412.05

PM7_COSMO_Volue_cubic_ang 472.94

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 8.188

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -4.406

PM7_Electronigativity_ev 4.406

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 2.5664775251189846

OPENEYE_Name 2-[2-(1-piperidyl)ethoxy]ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate

SMILES c1ccc2c(c1)N(c3c(cccn3)S2)C(=O)OCCOCCN4CCCCC4

Canonical_SMILES O=C(N1c2ccccc2Sc2c1nccc2)OCCOCCN1CCCCC1

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

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

AuxInfo 1/0/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)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.5056,10.012,0;-2.6368,9.5168,0;-4.3718,9.5121,0;-2.6341,8.5116,0;-4.3691,8.5069,0;-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;-3.5003,8.0016,0;-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;-3.8277,10.3944,0;-3.1856,10.3961,0;-2.468,9.9874,0;-2.1441,9.4317,0;-4.8641,9.4245,0;-4.5432,9.9819,0;-2.1421,8.6007,0;-2.46,8.0429,0;-4.5407,8.0373,0;-4.8616,8.5934,0;-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;

Duplicates DB08796_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08796_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08796_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08796_p0.sdf

Formula	C₂₁H₂₅N₃O₃S
MW	399.51
InChIKey	DTVJXCOMJLLMAK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.3263
PSA	80.2
MR	116.459
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.92665
PM7_Total_Energy_ev	-4537.18667
PM7_Electronic_Energy_ev	-37567.35473
PM7_Dipole_Debye	2.40101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.188
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	412.05
PM7_COSMO_Volue_cubic_ang	472.94
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	8.188
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-4.406
PM7_Electronigativity_ev	4.406
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	2.5664775251189846
OPENEYE_Name	2-[2-(1-piperidyl)ethoxy]ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate
SMILES	c1ccc2c(c1)N(c3c(cccn3)S2)C(=O)OCCOCCN4CCCCC4
Canonical_SMILES	O=C(N1c2ccccc2Sc2c1nccc2)OCCOCCN1CCCCC1
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
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
AuxInfo	1/0/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)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.5056,10.012,0;-2.6368,9.5168,0;-4.3718,9.5121,0;-2.6341,8.5116,0;-4.3691,8.5069,0;-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;-3.5003,8.0016,0;-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;-3.8277,10.3944,0;-3.1856,10.3961,0;-2.468,9.9874,0;-2.1441,9.4317,0;-4.8641,9.4245,0;-4.5432,9.9819,0;-2.1421,8.6007,0;-2.46,8.0429,0;-4.5407,8.0373,0;-4.8616,8.5934,0;-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;
Duplicates	DB08796_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08796_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08796_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08796_p0.sdf