CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13042_p0 (10803)

Formula C₂₆H₂₅N₃O₃S

MW 459.56

InChIKey UBAJTZKNDCEGKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.3032

PSA 70.55

MR 139.045

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.33628

PM7_Total_Energy_ev -5149.92489

PM7_Electronic_Energy_ev -45564.99965

PM7_Dipole_Debye 1.62156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.005

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 448.68

PM7_COSMO_Volue_cubic_ang 532.1

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 8.005

PM7_Energy_Gap_ev 7.488

PM7_Global_Hardness_ev 3.744

PM7_Global_Softness_ev 0.2670940170940171

PM7_Chemical_Potential_ev -4.261

PM7_Electronigativity_ev 4.261

PM7_Back_Donation_Energy_ev -0.936

PM7_Electrophilicity_ev 2.4246956463675216

OPENEYE_Name 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-yl-ethanone

SMILES c1ccc2c(c1)N(c3ccccc3S2)C(=O)CN4CCN(CC4)Cc5ccc6c(c5)OCO6

Canonical_SMILES O=C(N1c2ccccc2Sc2c1cccc2)CN1CCN(CC1)Cc1ccc2c(c1)OCO2

InChI 1/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2

InChI_3D 1S/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2

AuxInfo 1/0/N:1,2,3,4,6,7,9,10,5,8,20,21,22,23,11,25,26,24,12,13,14,15,16,17,18,19,28,29,27,30,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(20,21)(24,25)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s3;s4;;s5d11;d6;d7;s8;s11d15;d9s13;d10s14;;;;s20;s21;;s12;s19;s13s14s19;s20s21s25;s22s23s26;d19;s15s24;s16s24;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;7.7922,6.2815,0;.8679,.5079,0;4.3415,.5094,0;8.6595,6.7905,0;.8679,-1.5033,0;4.3422,-1.5068,0;8.6621,4.7789,0;7.7935,5.2757,0;1.7358,0,0;3.4735,.0022,0;9.5282,6.2837,0;9.5295,5.2766,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5965,2.2567,0;6.0695,3.2711,0;5.1981,4.7711,0;5.2004,2.7662,0;4.329,4.2663,0;11.0786,5.7821,0;6.9288,4.7734,0;3.4612,2.759,0;2.6012,.5067,0;6.0641,4.2711,0;4.3259,3.2613,0;1.7292,2.7544,0;10.4856,6.5959,0;10.4877,4.9665,0;2.6038,-1.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;7.3581,6.5297,0;.8679,1.0079,0;4.3406,1.0094,0;8.6589,7.2905,0;.8677,-2.0033,0;4.3417,-2.0068,0;8.6624,4.2789,0;6.5615,3.3601,0;6.2422,2.8019,0;4.8761,5.1536,0;5.5192,5.1544,0;5.5236,2.3847,0;4.8815,2.3811,0;3.8365,4.18,0;4.1577,4.736,0;11.4497,6.1171,0;11.4506,5.448,0;7.1799,4.341,0;6.6776,5.2057,0;3.2101,3.1913,0;3.7124,2.3267,0;

Duplicates DB13042_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13042_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13042_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13042_p0.sdf

Formula	C₂₆H₂₅N₃O₃S
MW	459.56
InChIKey	UBAJTZKNDCEGKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.3032
PSA	70.55
MR	139.045
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.33628
PM7_Total_Energy_ev	-5149.92489
PM7_Electronic_Energy_ev	-45564.99965
PM7_Dipole_Debye	1.62156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.005
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	448.68
PM7_COSMO_Volue_cubic_ang	532.1
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	8.005
PM7_Energy_Gap_ev	7.488
PM7_Global_Hardness_ev	3.744
PM7_Global_Softness_ev	0.2670940170940171
PM7_Chemical_Potential_ev	-4.261
PM7_Electronigativity_ev	4.261
PM7_Back_Donation_Energy_ev	-0.936
PM7_Electrophilicity_ev	2.4246956463675216
OPENEYE_Name	2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-yl-ethanone
SMILES	c1ccc2c(c1)N(c3ccccc3S2)C(=O)CN4CCN(CC4)Cc5ccc6c(c5)OCO6
Canonical_SMILES	O=C(N1c2ccccc2Sc2c1cccc2)CN1CCN(CC1)Cc1ccc2c(c1)OCO2
InChI	1/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2
InChI_3D	1S/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2
AuxInfo	1/0/N:1,2,3,4,6,7,9,10,5,8,20,21,22,23,11,25,26,24,12,13,14,15,16,17,18,19,28,29,27,30,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(20,21)(24,25)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s3;s4;;s5d11;d6;d7;s8;s11d15;d9s13;d10s14;;;;s20;s21;;s12;s19;s13s14s19;s20s21s25;s22s23s26;d19;s15s24;s16s24;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;7.7922,6.2815,0;.8679,.5079,0;4.3415,.5094,0;8.6595,6.7905,0;.8679,-1.5033,0;4.3422,-1.5068,0;8.6621,4.7789,0;7.7935,5.2757,0;1.7358,0,0;3.4735,.0022,0;9.5282,6.2837,0;9.5295,5.2766,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5965,2.2567,0;6.0695,3.2711,0;5.1981,4.7711,0;5.2004,2.7662,0;4.329,4.2663,0;11.0786,5.7821,0;6.9288,4.7734,0;3.4612,2.759,0;2.6012,.5067,0;6.0641,4.2711,0;4.3259,3.2613,0;1.7292,2.7544,0;10.4856,6.5959,0;10.4877,4.9665,0;2.6038,-1.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;7.3581,6.5297,0;.8679,1.0079,0;4.3406,1.0094,0;8.6589,7.2905,0;.8677,-2.0033,0;4.3417,-2.0068,0;8.6624,4.2789,0;6.5615,3.3601,0;6.2422,2.8019,0;4.8761,5.1536,0;5.5192,5.1544,0;5.5236,2.3847,0;4.8815,2.3811,0;3.8365,4.18,0;4.1577,4.736,0;11.4497,6.1171,0;11.4506,5.448,0;7.1799,4.341,0;6.6776,5.2057,0;3.2101,3.1913,0;3.7124,2.3267,0;
Duplicates	DB13042_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13042_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13042_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13042_p0.sdf