CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13645_p7 (11422)

Formula C₂₂H₂₈N₃O₃S

MW 414.54

InChIKey PQXGNJKJMFUPPM-ZNRXOWQYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 3.8371

PSA 88.38

MR 121.734

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.16616

PM7_Total_Energy_ev -4695.84794

PM7_Electronic_Energy_ev -40663.74447

PM7_Dipole_Debye 18.55226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.307

PM7_LUMO_Energy_ev -3.768

PM7_COSMO_Area_square_ang 442.55

PM7_COSMO_Volue_cubic_ang 502.77

PM7_Electron_Affinity_ev 3.768

PM7_Ionization_Energy_ev 10.307

PM7_Energy_Gap_ev 6.539

PM7_Global_Hardness_ev 3.2695

PM7_Global_Softness_ev 0.3058571647040832

PM7_Chemical_Potential_ev -7.0375

PM7_Electronigativity_ev 7.0375

PM7_Back_Donation_Energy_ev -0.817375

PM7_Electrophilicity_ev 7.574003096803793

OPENEYE_Name [3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxo-propyl]-diethyl-ammonium

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)NC(=O)OCC)C(=O)CC[NH+](CC)CC

Canonical_SMILES CCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+](CC)CC)c1c(S2)cccc1

InChI 1/C22H27N3O3S/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)29-20-12-11-16(15-18(20)25)23-22(27)28-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27)/p+1/fC22H28N3O3S/h23-24H/q+1

InChI_3D 1S/C22H27N3O3S/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)29-20-12-11-16(15-18(20)25)23-22(27)28-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27)/p+1

AuxInfo 1/1/N:15,16,17,19,20,22,1,2,3,5,4,6,18,21,7,10,8,9,11,12,13,14,24,25,23,26,27,28,29/E:(1,2)(4,5)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;;;;;;s13;s15;s16;s18;s17;s8s9s13;s10s14;s19s20s21;d13;d14;s14s22;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5985,1.5067,0;6.9475,.0016,0;.9918,4.7345,0;-1.7383,3.9951,0;9.5452,-.5002,0;1.7312,2.0044,0;.4941,3.8671,0;-.8709,3.4974,0;.8638,2.5021,0;8.6795,.0004,0;2.6012,.5067,0;6.0818,.5022,0;-.0035,2.9997,0;3.4632,2.009,0;6.9468,-.9984,0;7.8138,.501,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;.5581,4.9833,0;1.4255,4.4856,0;1.2407,5.1681,0;-1.4894,4.4288,0;-1.9871,3.5614,0;-2.1719,4.244,0;9.7955,-.0673,0;9.2949,-.933,0;9.978,-.7504,0;1.98,2.4381,0;1.4823,1.5707,0;.0605,4.1159,0;.9278,3.6183,0;-1.1197,3.0638,0;-.6221,3.9311,0;1.1127,2.9357,0;.615,2.0684,0;8.4292,-.4324,0;8.9298,.4333,0;6.0821,1.0022,0;-.2524,2.5661,0;

Duplicates DB13645_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13645_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13645_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13645_p7.sdf

Formula	C₂₂H₂₈N₃O₃S
MW	414.54
InChIKey	PQXGNJKJMFUPPM-ZNRXOWQYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	3.8371
PSA	88.38
MR	121.734
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.16616
PM7_Total_Energy_ev	-4695.84794
PM7_Electronic_Energy_ev	-40663.74447
PM7_Dipole_Debye	18.55226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.307
PM7_LUMO_Energy_ev	-3.768
PM7_COSMO_Area_square_ang	442.55
PM7_COSMO_Volue_cubic_ang	502.77
PM7_Electron_Affinity_ev	3.768
PM7_Ionization_Energy_ev	10.307
PM7_Energy_Gap_ev	6.539
PM7_Global_Hardness_ev	3.2695
PM7_Global_Softness_ev	0.3058571647040832
PM7_Chemical_Potential_ev	-7.0375
PM7_Electronigativity_ev	7.0375
PM7_Back_Donation_Energy_ev	-0.817375
PM7_Electrophilicity_ev	7.574003096803793
OPENEYE_Name	[3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxo-propyl]-diethyl-ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)NC(=O)OCC)C(=O)CC[NH+](CC)CC
Canonical_SMILES	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+](CC)CC)c1c(S2)cccc1
InChI	1/C22H27N3O3S/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)29-20-12-11-16(15-18(20)25)23-22(27)28-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27)/p+1/fC22H28N3O3S/h23-24H/q+1
InChI_3D	1S/C22H27N3O3S/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)29-20-12-11-16(15-18(20)25)23-22(27)28-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27)/p+1
AuxInfo	1/1/N:15,16,17,19,20,22,1,2,3,5,4,6,18,21,7,10,8,9,11,12,13,14,24,25,23,26,27,28,29/E:(1,2)(4,5)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;;;;;;s13;s15;s16;s18;s17;s8s9s13;s10s14;s19s20s21;d13;d14;s14s22;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5985,1.5067,0;6.9475,.0016,0;.9918,4.7345,0;-1.7383,3.9951,0;9.5452,-.5002,0;1.7312,2.0044,0;.4941,3.8671,0;-.8709,3.4974,0;.8638,2.5021,0;8.6795,.0004,0;2.6012,.5067,0;6.0818,.5022,0;-.0035,2.9997,0;3.4632,2.009,0;6.9468,-.9984,0;7.8138,.501,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;.5581,4.9833,0;1.4255,4.4856,0;1.2407,5.1681,0;-1.4894,4.4288,0;-1.9871,3.5614,0;-2.1719,4.244,0;9.7955,-.0673,0;9.2949,-.933,0;9.978,-.7504,0;1.98,2.4381,0;1.4823,1.5707,0;.0605,4.1159,0;.9278,3.6183,0;-1.1197,3.0638,0;-.6221,3.9311,0;1.1127,2.9357,0;.615,2.0684,0;8.4292,-.4324,0;8.9298,.4333,0;6.0821,1.0022,0;-.2524,2.5661,0;
Duplicates	DB13645_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13645_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13645_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13645_p7.sdf