CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08967_s0_p0 (8590)

Formula C₁₉H₂₅N₃O₂S₂

MW 391.55

InChIKey VWNWVCJGUMZDIU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.6355

PSA 77.54

MR 110.866

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.31654

PM7_Total_Energy_ev -4173.38883

PM7_Electronic_Energy_ev -36319.02131

PM7_Dipole_Debye 6.70702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.894

PM7_LUMO_Energy_ev -0.773

PM7_COSMO_Area_square_ang 375.02

PM7_COSMO_Volue_cubic_ang 467.97

PM7_Electron_Affinity_ev 0.773

PM7_Ionization_Energy_ev 7.894

PM7_Energy_Gap_ev 7.121

PM7_Global_Hardness_ev 3.5605

PM7_Global_Softness_ev 0.2808594298553574

PM7_Chemical_Potential_ev -4.3335

PM7_Electronigativity_ev 4.3335

PM7_Back_Donation_Energy_ev -0.890125

PM7_Electrophilicity_ev 2.6371608271310207

OPENEYE_Name 10-[(2~{S})-2-(dimethylamino)propyl]-~{N},~{N}-dimethyl-phenothiazine-2-sulfonamide

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)S(=O)(=O)N(C)C)CC(C)N(C)C

Canonical_SMILES C[C@H](N(C)C)CN1c2cc(ccc2Sc2c1cccc2)S(=O)(=O)N(C)C

InChI 1/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3

InChI_3D 1S/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3/t14-/m0/s1

AuxInfo 1/0/N:13,14,15,16,17,1,2,3,4,6,5,7,18,19,12,8,9,10,11,21,22,20,23,24,25,26/E:(2,3)(4,5)(23,24)/CRV:26.6/rA:51cCCCCCCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;;;;s13s18;s8s9s18;s14s15s19;s16s17;;;s10s11;s12s22d23d24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/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;3.5959,2.5094,0;3.4579,4.009,0;1.7258,4.0044,0;6.9488,2.0016,0;7.8138,.501,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5932,3.5067,0;6.9481,1.0016,0;5.5824,1.3686,0;6.5812,-.3642,0;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;3.5972,2.0094,0;3.5945,3.0094,0;4.0959,2.5107,0;3.709,3.5767,0;3.2067,4.4413,0;3.8902,4.2602,0;1.9747,4.4381,0;1.477,3.5707,0;1.2921,4.2532,0;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;2.0985,1.5054,0;3.0985,1.508,0;2.0959,2.5054,0;

Duplicates DB08967_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08967_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08967_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08967_s0_p0.sdf

Formula	C₁₉H₂₅N₃O₂S₂
MW	391.55
InChIKey	VWNWVCJGUMZDIU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.6355
PSA	77.54
MR	110.866
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.31654
PM7_Total_Energy_ev	-4173.38883
PM7_Electronic_Energy_ev	-36319.02131
PM7_Dipole_Debye	6.70702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.894
PM7_LUMO_Energy_ev	-0.773
PM7_COSMO_Area_square_ang	375.02
PM7_COSMO_Volue_cubic_ang	467.97
PM7_Electron_Affinity_ev	0.773
PM7_Ionization_Energy_ev	7.894
PM7_Energy_Gap_ev	7.121
PM7_Global_Hardness_ev	3.5605
PM7_Global_Softness_ev	0.2808594298553574
PM7_Chemical_Potential_ev	-4.3335
PM7_Electronigativity_ev	4.3335
PM7_Back_Donation_Energy_ev	-0.890125
PM7_Electrophilicity_ev	2.6371608271310207
OPENEYE_Name	10-[(2~{S})-2-(dimethylamino)propyl]-~{N},~{N}-dimethyl-phenothiazine-2-sulfonamide
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)S(=O)(=O)N(C)C)CC(C)N(C)C
Canonical_SMILES	C[C@H](N(C)C)CN1c2cc(ccc2Sc2c1cccc2)S(=O)(=O)N(C)C
InChI	1/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3
InChI_3D	1S/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3/t14-/m0/s1
AuxInfo	1/0/N:13,14,15,16,17,1,2,3,4,6,5,7,18,19,12,8,9,10,11,21,22,20,23,24,25,26/E:(2,3)(4,5)(23,24)/CRV:26.6/rA:51cCCCCCCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;;;;s13s18;s8s9s18;s14s15s19;s16s17;;;s10s11;s12s22d23d24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/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;3.5959,2.5094,0;3.4579,4.009,0;1.7258,4.0044,0;6.9488,2.0016,0;7.8138,.501,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5932,3.5067,0;6.9481,1.0016,0;5.5824,1.3686,0;6.5812,-.3642,0;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;3.5972,2.0094,0;3.5945,3.0094,0;4.0959,2.5107,0;3.709,3.5767,0;3.2067,4.4413,0;3.8902,4.2602,0;1.9747,4.4381,0;1.477,3.5707,0;1.2921,4.2532,0;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;2.0985,1.5054,0;3.0985,1.508,0;2.0959,2.5054,0;
Duplicates	DB08967_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08967_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08967_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08967_s0_p0.sdf