CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13042_p7 (10804)

Formula C₂₆H₂₆N₃O₃S

MW 460.57

InChIKey UBAJTZKNDCEGKL-VPQLJXDNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.5174

PSA 71.75

MR 140.008

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.12477

PM7_Total_Energy_ev -5157.57356

PM7_Electronic_Energy_ev -45734.50768

PM7_Dipole_Debye 3.05911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.782

PM7_LUMO_Energy_ev -3.855

PM7_COSMO_Area_square_ang 449.98

PM7_COSMO_Volue_cubic_ang 535.62

PM7_Electron_Affinity_ev 3.855

PM7_Ionization_Energy_ev 10.782

PM7_Energy_Gap_ev 6.927

PM7_Global_Hardness_ev 3.4635

PM7_Global_Softness_ev 0.28872527789808

PM7_Chemical_Potential_ev -7.3185

PM7_Electronigativity_ev 7.3185

PM7_Back_Donation_Energy_ev -0.865875

PM7_Electrophilicity_ev 7.732126786487657

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

SMILES c1ccc2c(c1)N(c3ccccc3S2)C(=O)C[NH+]4CCN(CC4)Cc5ccc6c(c5)OCO6

Canonical_SMILES O=C(N1c2ccccc2Sc2c1cccc2)C[NH+]1CCN(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/p+1/fC26H26N3O3S/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;7.3181,7.5933,0;.8679,.5079,0;4.3415,.5094,0;7.6619,8.5384,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.683,8.1772,0;6.3286,7.4127,0;1.7358,0,0;3.4735,.0022,0;7.0064,9.3011,0;6.0157,9.1202,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5965,2.2567,0;4.6688,5.3547,0;6.3017,4.7689,0;4.3293,4.4087,0;5.9622,3.8228,0;6.2327,10.7352,0;5.9909,6.4714,0;3.4612,2.759,0;2.6012,.5067,0;5.6532,5.5302,0;4.9744,3.6381,0;1.7292,2.7544,0;7.1404,10.2991,0;5.5374,10.0066,0;2.6038,-1.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;7.6407,7.2112,0;.8679,1.0079,0;4.3406,1.0094,0;8.1538,8.6281,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.1912,8.0871,0;4.6674,5.8547,0;4.176,5.4397,0;6.736,4.5213,0;6.6206,5.154,0;3.8957,4.6575,0;4.0082,4.0254,0;5.9665,3.3228,0;6.4552,3.7392,0;6.4951,11.1608,0;5.8369,11.0407,0;5.5203,6.6403,0;6.4616,6.3026,0;3.7124,2.3267,0;3.2101,3.1913,0;5.1485,3.1693,0;

Duplicates DB13042_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13042_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13042_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13042_p7.sdf

Formula	C₂₆H₂₆N₃O₃S
MW	460.57
InChIKey	UBAJTZKNDCEGKL-VPQLJXDNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.5174
PSA	71.75
MR	140.008
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.12477
PM7_Total_Energy_ev	-5157.57356
PM7_Electronic_Energy_ev	-45734.50768
PM7_Dipole_Debye	3.05911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.782
PM7_LUMO_Energy_ev	-3.855
PM7_COSMO_Area_square_ang	449.98
PM7_COSMO_Volue_cubic_ang	535.62
PM7_Electron_Affinity_ev	3.855
PM7_Ionization_Energy_ev	10.782
PM7_Energy_Gap_ev	6.927
PM7_Global_Hardness_ev	3.4635
PM7_Global_Softness_ev	0.28872527789808
PM7_Chemical_Potential_ev	-7.3185
PM7_Electronigativity_ev	7.3185
PM7_Back_Donation_Energy_ev	-0.865875
PM7_Electrophilicity_ev	7.732126786487657
OPENEYE_Name	2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-1-phenothiazin-10-yl-ethanone
SMILES	c1ccc2c(c1)N(c3ccccc3S2)C(=O)C[NH+]4CCN(CC4)Cc5ccc6c(c5)OCO6
Canonical_SMILES	O=C(N1c2ccccc2Sc2c1cccc2)C[NH+]1CCN(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/p+1/fC26H26N3O3S/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;7.3181,7.5933,0;.8679,.5079,0;4.3415,.5094,0;7.6619,8.5384,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.683,8.1772,0;6.3286,7.4127,0;1.7358,0,0;3.4735,.0022,0;7.0064,9.3011,0;6.0157,9.1202,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5965,2.2567,0;4.6688,5.3547,0;6.3017,4.7689,0;4.3293,4.4087,0;5.9622,3.8228,0;6.2327,10.7352,0;5.9909,6.4714,0;3.4612,2.759,0;2.6012,.5067,0;5.6532,5.5302,0;4.9744,3.6381,0;1.7292,2.7544,0;7.1404,10.2991,0;5.5374,10.0066,0;2.6038,-1.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;7.6407,7.2112,0;.8679,1.0079,0;4.3406,1.0094,0;8.1538,8.6281,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.1912,8.0871,0;4.6674,5.8547,0;4.176,5.4397,0;6.736,4.5213,0;6.6206,5.154,0;3.8957,4.6575,0;4.0082,4.0254,0;5.9665,3.3228,0;6.4552,3.7392,0;6.4951,11.1608,0;5.8369,11.0407,0;5.5203,6.6403,0;6.4616,6.3026,0;3.7124,2.3267,0;3.2101,3.1913,0;5.1485,3.1693,0;
Duplicates	DB13042_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13042_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13042_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13042_p7.sdf