CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06848_p7 (6163)

Formula C₂₃H₂₅N₂O₂S₂

MW 425.58

InChIKey VCUDZTCDUDDJGG-WLLMNAOHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 3.8694

PSA 110.72

MR 125.345

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.45016

PM7_Total_Energy_ev -4471.51781

PM7_Electronic_Energy_ev -39223.06602

PM7_Dipole_Debye 30.6834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.075

PM7_LUMO_Energy_ev -4.002

PM7_COSMO_Area_square_ang 415.66

PM7_COSMO_Volue_cubic_ang 500.05

PM7_Electron_Affinity_ev 4.002

PM7_Ionization_Energy_ev 10.075

PM7_Energy_Gap_ev 6.073

PM7_Global_Hardness_ev 3.0365

PM7_Global_Softness_ev 0.32932652725177014

PM7_Chemical_Potential_ev -7.0385

PM7_Electronigativity_ev 7.0385

PM7_Back_Donation_Energy_ev -0.759125

PM7_Electrophilicity_ev 8.15749748888523

OPENEYE_Name [1'-(3-methylsulfanyl-2-benzothiophene-1-carbonyl)spiro[2~{H}-benzofuran-3,4'-piperidine]-5-yl]methylammonium

SMILES c1ccc2c(c1)c(sc2SC)C(=O)N3CCC4(c5cc(ccc5OC4)C[NH3+])CC3

Canonical_SMILES CSc1sc(c2c1cccc2)C(=O)N1CCC2(CC1)COc1c2cc(C[NH3+])cc1

InChI 1/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3/p+1/fC23H25N2O2S2/h24H/q+1

InChI_3D 1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3/p+1

AuxInfo 1/1/N:22,1,2,3,4,5,6,16,17,18,19,7,23,20,11,8,9,10,12,13,15,14,21,25,24,26,27,29,28/E:(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNN+OOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s3;s4s8;s7;s5d7;s6d10;d8;d9;s13;;;s16;s17;;s10s16s17s20;;s11;s15s18s19;s23;d15;s12s20;s13s14;s14s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s25;s25;s25;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.5197,4.4172,0;7.9264,3.5036,0;5.9374,3.7128,0;1.736,0,0;1.736,-1.0071,0;6.3441,2.7992,0;6.5252,4.5218,0;7.3386,2.6946,0;2.6938,.311,0;2.6938,-1.3184,0;3.0029,1.262,0;5.6283,.9346,0;5.2682,2.6288,0;4.6501,.7268,0;4.2901,2.421,0;6.6804,1.2165,0;5.9373,1.8857,0;3.9809,-2.4774,0;6.1185,5.4353,0;3.981,1.4699,0;5.7118,6.3489,0;2.3337,2.0052,0;7.5465,1.7165,0;3.2858,-.5036,0;3.0028,-2.2695,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.8136,4.8217,0;8.4237,3.4514,0;5.4401,3.7651,0;5.6457,.4349,0;6.1234,.865,0;5.6922,2.8938,0;5.0809,3.0924,0;4.2261,.4618,0;4.8374,.2632,0;4.2726,2.9207,0;3.7949,2.4906,0;6.3089,.882,0;6.9743,.812,0;4.0849,-1.9884,0;3.8769,-2.9665,0;4.47,-2.5814,0;6.5753,5.6387,0;5.6617,5.232,0;6.1686,6.5522,0;5.255,6.1455,0;5.5084,6.8057,0;

Duplicates DB06848_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06848_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06848_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06848_p7.sdf

Formula	C₂₃H₂₅N₂O₂S₂
MW	425.58
InChIKey	VCUDZTCDUDDJGG-WLLMNAOHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	3.8694
PSA	110.72
MR	125.345
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.45016
PM7_Total_Energy_ev	-4471.51781
PM7_Electronic_Energy_ev	-39223.06602
PM7_Dipole_Debye	30.6834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.075
PM7_LUMO_Energy_ev	-4.002
PM7_COSMO_Area_square_ang	415.66
PM7_COSMO_Volue_cubic_ang	500.05
PM7_Electron_Affinity_ev	4.002
PM7_Ionization_Energy_ev	10.075
PM7_Energy_Gap_ev	6.073
PM7_Global_Hardness_ev	3.0365
PM7_Global_Softness_ev	0.32932652725177014
PM7_Chemical_Potential_ev	-7.0385
PM7_Electronigativity_ev	7.0385
PM7_Back_Donation_Energy_ev	-0.759125
PM7_Electrophilicity_ev	8.15749748888523
OPENEYE_Name	[1'-(3-methylsulfanyl-2-benzothiophene-1-carbonyl)spiro[2~{H}-benzofuran-3,4'-piperidine]-5-yl]methylammonium
SMILES	c1ccc2c(c1)c(sc2SC)C(=O)N3CCC4(c5cc(ccc5OC4)C[NH3+])CC3
Canonical_SMILES	CSc1sc(c2c1cccc2)C(=O)N1CCC2(CC1)COc1c2cc(C[NH3+])cc1
InChI	1/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3/p+1/fC23H25N2O2S2/h24H/q+1
InChI_3D	1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3/p+1
AuxInfo	1/1/N:22,1,2,3,4,5,6,16,17,18,19,7,23,20,11,8,9,10,12,13,15,14,21,25,24,26,27,29,28/E:(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNN+OOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s3;s4s8;s7;s5d7;s6d10;d8;d9;s13;;;s16;s17;;s10s16s17s20;;s11;s15s18s19;s23;d15;s12s20;s13s14;s14s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s25;s25;s25;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.5197,4.4172,0;7.9264,3.5036,0;5.9374,3.7128,0;1.736,0,0;1.736,-1.0071,0;6.3441,2.7992,0;6.5252,4.5218,0;7.3386,2.6946,0;2.6938,.311,0;2.6938,-1.3184,0;3.0029,1.262,0;5.6283,.9346,0;5.2682,2.6288,0;4.6501,.7268,0;4.2901,2.421,0;6.6804,1.2165,0;5.9373,1.8857,0;3.9809,-2.4774,0;6.1185,5.4353,0;3.981,1.4699,0;5.7118,6.3489,0;2.3337,2.0052,0;7.5465,1.7165,0;3.2858,-.5036,0;3.0028,-2.2695,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.8136,4.8217,0;8.4237,3.4514,0;5.4401,3.7651,0;5.6457,.4349,0;6.1234,.865,0;5.6922,2.8938,0;5.0809,3.0924,0;4.2261,.4618,0;4.8374,.2632,0;4.2726,2.9207,0;3.7949,2.4906,0;6.3089,.882,0;6.9743,.812,0;4.0849,-1.9884,0;3.8769,-2.9665,0;4.47,-2.5814,0;6.5753,5.6387,0;5.6617,5.232,0;6.1686,6.5522,0;5.255,6.1455,0;5.5084,6.8057,0;
Duplicates	DB06848_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06848_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06848_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06848_p7.sdf