CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12958_p7 (10723)

Formula C₁₆H₂₀N₃S

MW 286.41

InChIKey JTTAUPUMOLRVRA-PIMCCVEPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 3

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 3.15

logP 2.2839

PSA 45.87

MR 89.1217

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.7969

PM7_Total_Energy_ev -2963.90664

PM7_Electronic_Energy_ev -23559.98792

PM7_Dipole_Debye 11.3171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.543

PM7_LUMO_Energy_ev -3.58

PM7_COSMO_Area_square_ang 291.32

PM7_COSMO_Volue_cubic_ang 351.73

PM7_Electron_Affinity_ev 3.58

PM7_Ionization_Energy_ev 10.543

PM7_Energy_Gap_ev 6.963

PM7_Global_Hardness_ev 3.4815

PM7_Global_Softness_ev 0.28723251472066635

PM7_Chemical_Potential_ev -7.0615

PM7_Electronigativity_ev 7.0615

PM7_Back_Donation_Energy_ev -0.870375

PM7_Electrophilicity_ev 7.161393400832974

OPENEYE_Name dimethyl(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)ammonium

SMILES c1ccc2c(c1)N(c3c(cccn3)S2)CCC[NH+](C)C

Canonical_SMILES C[NH+](CCCN1c2ccccc2Sc2c1nccc2)C

InChI 1/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3/p+1/fC16H20N3S/h18H/q+1

InChI_3D 1S/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3/p+1

AuxInfo 1/1/N:12,13,1,2,3,14,4,5,6,7,16,15,8,9,10,11,17,19,18,20/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;;;;s14;s14;d7s11;s8s11s15;s12s13s16;s9s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;/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;-1.6249,4.5066,0;-2.6276,5.5039,0;-2.6195,2.5039,0;-2.6169,1.5039,0;-2.6222,3.5039,0;-4.3475,.5051,0;-2.6142,.5039,0;-2.6249,4.5039,0;-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;-1.6236,4.0066,0;-1.6262,5.0066,0;-1.1249,4.5079,0;-2.1276,5.5052,0;-3.1276,5.5025,0;-2.6289,6.0039,0;-2.1195,2.5052,0;-3.1195,2.5026,0;-2.1169,1.5052,0;-3.1169,1.5026,0;-2.1222,3.5052,0;-3.1222,3.5026,0;-3.1249,4.5026,0;

Duplicates DB12958_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12958_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12958_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12958_p7.sdf

Formula	C₁₆H₂₀N₃S
MW	286.41
InChIKey	JTTAUPUMOLRVRA-PIMCCVEPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	3
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	3.15
logP	2.2839
PSA	45.87
MR	89.1217
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.7969
PM7_Total_Energy_ev	-2963.90664
PM7_Electronic_Energy_ev	-23559.98792
PM7_Dipole_Debye	11.3171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.543
PM7_LUMO_Energy_ev	-3.58
PM7_COSMO_Area_square_ang	291.32
PM7_COSMO_Volue_cubic_ang	351.73
PM7_Electron_Affinity_ev	3.58
PM7_Ionization_Energy_ev	10.543
PM7_Energy_Gap_ev	6.963
PM7_Global_Hardness_ev	3.4815
PM7_Global_Softness_ev	0.28723251472066635
PM7_Chemical_Potential_ev	-7.0615
PM7_Electronigativity_ev	7.0615
PM7_Back_Donation_Energy_ev	-0.870375
PM7_Electrophilicity_ev	7.161393400832974
OPENEYE_Name	dimethyl(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)ammonium
SMILES	c1ccc2c(c1)N(c3c(cccn3)S2)CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCN1c2ccccc2Sc2c1nccc2)C
InChI	1/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3/p+1/fC16H20N3S/h18H/q+1
InChI_3D	1S/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3/p+1
AuxInfo	1/1/N:12,13,1,2,3,14,4,5,6,7,16,15,8,9,10,11,17,19,18,20/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;;;;s14;s14;d7s11;s8s11s15;s12s13s16;s9s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;/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;-1.6249,4.5066,0;-2.6276,5.5039,0;-2.6195,2.5039,0;-2.6169,1.5039,0;-2.6222,3.5039,0;-4.3475,.5051,0;-2.6142,.5039,0;-2.6249,4.5039,0;-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;-1.6236,4.0066,0;-1.6262,5.0066,0;-1.1249,4.5079,0;-2.1276,5.5052,0;-3.1276,5.5025,0;-2.6289,6.0039,0;-2.1195,2.5052,0;-3.1195,2.5026,0;-2.1169,1.5052,0;-3.1169,1.5026,0;-2.1222,3.5052,0;-3.1222,3.5026,0;-3.1249,4.5026,0;
Duplicates	DB12958_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12958_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12958_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12958_p7.sdf