CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13591_p0 (11358)

Formula C₂₂H₂₇N₃O₃S₂

MW 445.59

InChIKey BQDBKDMTIJBJLA-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 5.0642

PSA 117.39

MR 127.099

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.76189

PM7_Total_Energy_ev -4865.08248

PM7_Electronic_Energy_ev -43982.54765

PM7_Dipole_Debye 3.4536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.817

PM7_LUMO_Energy_ev -0.77

PM7_COSMO_Area_square_ang 411.77

PM7_COSMO_Volue_cubic_ang 519.63

PM7_Electron_Affinity_ev 0.77

PM7_Ionization_Energy_ev 7.817

PM7_Energy_Gap_ev 7.047

PM7_Global_Hardness_ev 3.5235

PM7_Global_Softness_ev 0.2838087129274869

PM7_Chemical_Potential_ev -4.2935

PM7_Electronigativity_ev 4.2935

PM7_Back_Donation_Energy_ev -0.880875

PM7_Electrophilicity_ev 2.6158850929473534

OPENEYE_Name 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)S(=O)(=O)C)CCCN4CCC(CC4)C(=O)N

Canonical_SMILES NC(=O)C1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)C

InChI 1/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)/f/h23H2

InChI_3D 1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)

AuxInfo 1/1/N:19,1,2,20,3,4,6,5,14,15,22,21,16,17,7,18,12,8,9,10,11,13,25,24,23,26,27,28,29,30/E:(9,10)(13,14)(27,28)/F:m/E:m/CRV:30.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;s14;s15;s13s14s15;;;s20;s20;s8s9s21;s16s17s22;s13;d13;;;s10s11;s12s19d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;/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;1.458,7.8557,0;3.454,6.0219,0;1.719,6.0173,0;3.4567,5.0167,0;1.7217,5.0121,0;2.5851,6.5171,0;6.9481,1.0016,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5905,4.5067,0;1.7984,8.796,0;.4735,7.6804,0;6.5812,-.3642,0;5.5824,1.3686,0;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;3.6228,6.4925,0;3.9467,5.9369,0;1.2267,5.9296,0;1.5476,6.487,0;3.9486,5.1058,0;3.6308,4.548,0;1.5501,4.5424,0;1.2292,5.0985,0;2.9051,6.9013,0;7.1978,.5684,0;6.6984,1.4348,0;7.3813,1.2513,0;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;1.4764,9.1785,0;2.2907,8.8837,0;

Duplicates DB13591_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13591_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13591_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13591_p0.sdf

Formula	C₂₂H₂₇N₃O₃S₂
MW	445.59
InChIKey	BQDBKDMTIJBJLA-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	5.0642
PSA	117.39
MR	127.099
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.76189
PM7_Total_Energy_ev	-4865.08248
PM7_Electronic_Energy_ev	-43982.54765
PM7_Dipole_Debye	3.4536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.817
PM7_LUMO_Energy_ev	-0.77
PM7_COSMO_Area_square_ang	411.77
PM7_COSMO_Volue_cubic_ang	519.63
PM7_Electron_Affinity_ev	0.77
PM7_Ionization_Energy_ev	7.817
PM7_Energy_Gap_ev	7.047
PM7_Global_Hardness_ev	3.5235
PM7_Global_Softness_ev	0.2838087129274869
PM7_Chemical_Potential_ev	-4.2935
PM7_Electronigativity_ev	4.2935
PM7_Back_Donation_Energy_ev	-0.880875
PM7_Electrophilicity_ev	2.6158850929473534
OPENEYE_Name	1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)S(=O)(=O)C)CCCN4CCC(CC4)C(=O)N
Canonical_SMILES	NC(=O)C1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)C
InChI	1/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)/f/h23H2
InChI_3D	1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)
AuxInfo	1/1/N:19,1,2,20,3,4,6,5,14,15,22,21,16,17,7,18,12,8,9,10,11,13,25,24,23,26,27,28,29,30/E:(9,10)(13,14)(27,28)/F:m/E:m/CRV:30.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;s14;s15;s13s14s15;;;s20;s20;s8s9s21;s16s17s22;s13;d13;;;s10s11;s12s19d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;/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;1.458,7.8557,0;3.454,6.0219,0;1.719,6.0173,0;3.4567,5.0167,0;1.7217,5.0121,0;2.5851,6.5171,0;6.9481,1.0016,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5905,4.5067,0;1.7984,8.796,0;.4735,7.6804,0;6.5812,-.3642,0;5.5824,1.3686,0;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;3.6228,6.4925,0;3.9467,5.9369,0;1.2267,5.9296,0;1.5476,6.487,0;3.9486,5.1058,0;3.6308,4.548,0;1.5501,4.5424,0;1.2292,5.0985,0;2.9051,6.9013,0;7.1978,.5684,0;6.6984,1.4348,0;7.3813,1.2513,0;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;1.4764,9.1785,0;2.2907,8.8837,0;
Duplicates	DB13591_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13591_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13591_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13591_p0.sdf