CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01622_p0 (1854)

Formula C₂₂H₃₀N₄O₂S₂

MW 446.62

InChIKey VZYCZNZBPPHOFY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 4.1987

PSA 80.78

MR 133.899

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.8246

PM7_Total_Energy_ev -4795.33441

PM7_Electronic_Energy_ev -45120.86079

PM7_Dipole_Debye 5.70748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.783

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 421.91

PM7_COSMO_Volue_cubic_ang 533.56

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 7.783

PM7_Energy_Gap_ev 7.069

PM7_Global_Hardness_ev 3.5345

PM7_Global_Softness_ev 0.2829254491441505

PM7_Chemical_Potential_ev -4.2485

PM7_Electronigativity_ev 4.2485

PM7_Back_Donation_Energy_ev -0.883625

PM7_Electrophilicity_ev 2.553367131135946

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

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)S(=O)(=O)N(C)C)CCCN4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C

InChI 1/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3

InChI_3D 1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3

AuxInfo 1/0/N:18,19,17,1,2,20,3,4,6,5,22,21,13,14,15,16,7,12,8,9,10,11,26,24,25,23,27,28,29,30/E:(1,2)(13,14)(15,16)(27,28)/CRV:30.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;s13;s14;;;;;s20;s20;s8s9s21;s13s14s17;s15s16s22;s18s19;;;s10s11;s12s26d27d28;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/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;3.4539,6.0216,0;1.7191,6.017,0;3.4566,5.0165,0;1.7218,5.0119,0;2.5825,7.5169,0;6.9488,2.0016,0;7.8138,.501,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5851,6.5169,0;2.5905,4.5067,0;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;3.6228,6.4922,0;3.9466,5.9365,0;1.2268,5.9293,0;1.5477,6.4867,0;3.9486,5.1056,0;3.6306,4.5478,0;1.5502,4.5422,0;1.2293,5.0983,0;2.0825,7.5155,0;3.0825,7.5182,0;2.5811,8.0169,0;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;2.0959,2.5054,0;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;

Duplicates DB01622_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01622_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01622_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01622_p0.sdf

Formula	C₂₂H₃₀N₄O₂S₂
MW	446.62
InChIKey	VZYCZNZBPPHOFY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	4.1987
PSA	80.78
MR	133.899
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.8246
PM7_Total_Energy_ev	-4795.33441
PM7_Electronic_Energy_ev	-45120.86079
PM7_Dipole_Debye	5.70748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.783
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	421.91
PM7_COSMO_Volue_cubic_ang	533.56
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	7.783
PM7_Energy_Gap_ev	7.069
PM7_Global_Hardness_ev	3.5345
PM7_Global_Softness_ev	0.2829254491441505
PM7_Chemical_Potential_ev	-4.2485
PM7_Electronigativity_ev	4.2485
PM7_Back_Donation_Energy_ev	-0.883625
PM7_Electrophilicity_ev	2.553367131135946
OPENEYE_Name	~{N},~{N}-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)S(=O)(=O)N(C)C)CCCN4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C
InChI	1/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3
InChI_3D	1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3
AuxInfo	1/0/N:18,19,17,1,2,20,3,4,6,5,22,21,13,14,15,16,7,12,8,9,10,11,26,24,25,23,27,28,29,30/E:(1,2)(13,14)(15,16)(27,28)/CRV:30.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;s13;s14;;;;;s20;s20;s8s9s21;s13s14s17;s15s16s22;s18s19;;;s10s11;s12s26d27d28;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/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;3.4539,6.0216,0;1.7191,6.017,0;3.4566,5.0165,0;1.7218,5.0119,0;2.5825,7.5169,0;6.9488,2.0016,0;7.8138,.501,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5851,6.5169,0;2.5905,4.5067,0;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;3.6228,6.4922,0;3.9466,5.9365,0;1.2268,5.9293,0;1.5477,6.4867,0;3.9486,5.1056,0;3.6306,4.5478,0;1.5502,4.5422,0;1.2293,5.0983,0;2.0825,7.5155,0;3.0825,7.5182,0;2.5811,8.0169,0;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;2.0959,2.5054,0;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;
Duplicates	DB01622_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01622_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01622_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01622_p0.sdf