CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01621_p7 (1853)

Formula C₂₄H₃₄N₃O₃S₂

MW 476.67

InChIKey JOMHSQGEWSNUKU-OKFIFJOWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 5.322

PSA 98.97

MR 138.827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.0038

PM7_Total_Energy_ev -5198.75206

PM7_Electronic_Energy_ev -50115.65752

PM7_Dipole_Debye 13.87409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.108

PM7_LUMO_Energy_ev -3.42

PM7_COSMO_Area_square_ang 460.15

PM7_COSMO_Volue_cubic_ang 571.02

PM7_Electron_Affinity_ev 3.42

PM7_Ionization_Energy_ev 10.108

PM7_Energy_Gap_ev 6.688

PM7_Global_Hardness_ev 3.344

PM7_Global_Softness_ev 0.29904306220095694

PM7_Chemical_Potential_ev -6.764

PM7_Electronigativity_ev 6.764

PM7_Back_Donation_Energy_ev -0.836

PM7_Electrophilicity_ev 6.840863636363636

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

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)S(=O)(=O)N(C)C)CCC[NH+]4CCC(CC4)CCO

Canonical_SMILES OCC[C@@H]1CC[N@H+](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/p+1/fC24H34N3O3S2/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:32.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;4.2251,5.8592,0;2.8952,6.9735,0;3.5795,5.0887,0;2.2496,6.203,0;3.8797,6.7976,0;6.9488,2.0016,0;7.8138,.501,0;3.8801,8.5476,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;3.8804,9.5476,0;2.6012,.5067,0;2.5885,5.2567,0;6.9481,1.0016,0;5.5824,1.3686,0;6.5812,-.3642,0;3.8807,10.5476,0;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;4.6575,6.1103,0;4.5471,5.4767,0;2.4623,7.2236,0;3.0668,7.4431,0;4.0132,4.8398,0;3.4107,4.6181,0;1.8158,5.9544,0;1.9287,6.5864,0;4.3719,6.8853,0;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;3.3801,8.5478,0;4.3801,8.5475,0;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;3.3804,9.5478,0;4.3804,9.5475,0;3.4477,10.7978,0;2.096,5.1705,0;

Duplicates DB01621_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01621_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01621_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01621_p7.sdf

Formula	C₂₄H₃₄N₃O₃S₂
MW	476.67
InChIKey	JOMHSQGEWSNUKU-OKFIFJOWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	5.322
PSA	98.97
MR	138.827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.0038
PM7_Total_Energy_ev	-5198.75206
PM7_Electronic_Energy_ev	-50115.65752
PM7_Dipole_Debye	13.87409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.108
PM7_LUMO_Energy_ev	-3.42
PM7_COSMO_Area_square_ang	460.15
PM7_COSMO_Volue_cubic_ang	571.02
PM7_Electron_Affinity_ev	3.42
PM7_Ionization_Energy_ev	10.108
PM7_Energy_Gap_ev	6.688
PM7_Global_Hardness_ev	3.344
PM7_Global_Softness_ev	0.29904306220095694
PM7_Chemical_Potential_ev	-6.764
PM7_Electronigativity_ev	6.764
PM7_Back_Donation_Energy_ev	-0.836
PM7_Electrophilicity_ev	6.840863636363636
OPENEYE_Name	10-[3-[4-(2-hydroxyethyl)piperidin-1-ium-1-yl]propyl]-~{N},~{N}-dimethyl-phenothiazine-2-sulfonamide
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)S(=O)(=O)N(C)C)CCC[NH+]4CCC(CC4)CCO
Canonical_SMILES	OCC[C@@H]1CC[N@H+](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/p+1/fC24H34N3O3S2/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:32.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;4.2251,5.8592,0;2.8952,6.9735,0;3.5795,5.0887,0;2.2496,6.203,0;3.8797,6.7976,0;6.9488,2.0016,0;7.8138,.501,0;3.8801,8.5476,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;3.8804,9.5476,0;2.6012,.5067,0;2.5885,5.2567,0;6.9481,1.0016,0;5.5824,1.3686,0;6.5812,-.3642,0;3.8807,10.5476,0;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;4.6575,6.1103,0;4.5471,5.4767,0;2.4623,7.2236,0;3.0668,7.4431,0;4.0132,4.8398,0;3.4107,4.6181,0;1.8158,5.9544,0;1.9287,6.5864,0;4.3719,6.8853,0;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;3.3801,8.5478,0;4.3801,8.5475,0;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;3.3804,9.5478,0;4.3804,9.5475,0;3.4477,10.7978,0;2.096,5.1705,0;
Duplicates	DB01621_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01621_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01621_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01621_p7.sdf