CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01621_p0 (1852)

Formula C₂₄H₃₃N₃O₃S₂

MW 475.66

InChIKey JOMHSQGEWSNUKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 5.1078

PSA 97.77

MR 137.864

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.64281

PM7_Total_Energy_ev -5191.14424

PM7_Electronic_Energy_ev -49562.41708

PM7_Dipole_Debye 8.47769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.791

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 452.15

PM7_COSMO_Volue_cubic_ang 572.43

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 7.791

PM7_Energy_Gap_ev 7.073

PM7_Global_Hardness_ev 3.5365

PM7_Global_Softness_ev 0.28276544606249115

PM7_Chemical_Potential_ev -4.2545

PM7_Electronigativity_ev 4.2545

PM7_Back_Donation_Energy_ev -0.884125

PM7_Electrophilicity_ev 2.55913618690796

OPENEYE_Name 10-[3-[4-(2-hydroxyethyl)-1-piperidyl]propyl]-~{N},~{N}-dimethyl-phenothiazine-2-sulfonamide

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)S(=O)(=O)N(C)C)CCCN4CCC(CC4)CCO

Canonical_SMILES OCCC1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C

InChI 1/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3

InChI_3D 1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,21,3,4,6,5,13,14,20,23,22,15,16,24,7,17,12,8,9,10,11,27,26,25,30,28,29,31,32/E:(1,2)(10,11)(15,16)(29,30)/CRV:32.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;s13;s14;s13s14;;;s17;;s21;s21;s20;s8s9s22;s15s16s23;s18s19;;;s24;s10s11;s12s27d28d29;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;3.454,6.0219,0;1.719,6.0173,0;3.4567,5.0167,0;1.7217,5.0121,0;2.5851,6.5171,0;6.9488,2.0016,0;7.8138,.501,0;1.458,7.8557,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;.8139,8.6207,0;2.6012,.5067,0;2.5905,4.5067,0;6.9481,1.0016,0;5.5824,1.3686,0;6.5812,-.3642,0;.1698,9.3856,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;3.6228,6.4925,0;3.9467,5.9369,0;1.2267,5.9296,0;1.5476,6.487,0;3.9486,5.1058,0;3.6308,4.548,0;1.5501,4.5424,0;1.2292,5.0985,0;2.9051,6.9013,0;6.4488,2.002,0;7.4488,2.0013,0;6.9492,2.5016,0;8.0641,.9339,0;7.5635,.0682,0;8.2467,.2507,0;1.0755,7.5337,0;1.8405,8.1778,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;.4314,8.2986,0;1.1964,8.9427,0;-.3225,9.298,0;

Duplicates DB01621_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01621_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01621_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01621_p0.sdf

Formula	C₂₄H₃₃N₃O₃S₂
MW	475.66
InChIKey	JOMHSQGEWSNUKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	5.1078
PSA	97.77
MR	137.864
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.64281
PM7_Total_Energy_ev	-5191.14424
PM7_Electronic_Energy_ev	-49562.41708
PM7_Dipole_Debye	8.47769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.791
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	452.15
PM7_COSMO_Volue_cubic_ang	572.43
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	7.791
PM7_Energy_Gap_ev	7.073
PM7_Global_Hardness_ev	3.5365
PM7_Global_Softness_ev	0.28276544606249115
PM7_Chemical_Potential_ev	-4.2545
PM7_Electronigativity_ev	4.2545
PM7_Back_Donation_Energy_ev	-0.884125
PM7_Electrophilicity_ev	2.55913618690796
OPENEYE_Name	10-[3-[4-(2-hydroxyethyl)-1-piperidyl]propyl]-~{N},~{N}-dimethyl-phenothiazine-2-sulfonamide
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)S(=O)(=O)N(C)C)CCCN4CCC(CC4)CCO
Canonical_SMILES	OCCC1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C
InChI	1/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3
InChI_3D	1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,21,3,4,6,5,13,14,20,23,22,15,16,24,7,17,12,8,9,10,11,27,26,25,30,28,29,31,32/E:(1,2)(10,11)(15,16)(29,30)/CRV:32.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;s13;s14;s13s14;;;s17;;s21;s21;s20;s8s9s22;s15s16s23;s18s19;;;s24;s10s11;s12s27d28d29;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;3.454,6.0219,0;1.719,6.0173,0;3.4567,5.0167,0;1.7217,5.0121,0;2.5851,6.5171,0;6.9488,2.0016,0;7.8138,.501,0;1.458,7.8557,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;.8139,8.6207,0;2.6012,.5067,0;2.5905,4.5067,0;6.9481,1.0016,0;5.5824,1.3686,0;6.5812,-.3642,0;.1698,9.3856,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;3.6228,6.4925,0;3.9467,5.9369,0;1.2267,5.9296,0;1.5476,6.487,0;3.9486,5.1058,0;3.6308,4.548,0;1.5501,4.5424,0;1.2292,5.0985,0;2.9051,6.9013,0;6.4488,2.002,0;7.4488,2.0013,0;6.9492,2.5016,0;8.0641,.9339,0;7.5635,.0682,0;8.2467,.2507,0;1.0755,7.5337,0;1.8405,8.1778,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;.4314,8.2986,0;1.1964,8.9427,0;-.3225,9.298,0;
Duplicates	DB01621_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01621_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01621_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01621_p0.sdf