CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13591_p7 (11359)

Formula C₂₂H₂₈N₃O₃S₂

MW 446.6

InChIKey BQDBKDMTIJBJLA-JLGAMUEGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 5.2784

PSA 118.59

MR 128.062

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.65983

PM7_Total_Energy_ev -4873.02208

PM7_Electronic_Energy_ev -44860.46791

PM7_Dipole_Debye 8.34761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.122

PM7_LUMO_Energy_ev -3.235

PM7_COSMO_Area_square_ang 415.39

PM7_COSMO_Volue_cubic_ang 514.95

PM7_Electron_Affinity_ev 3.235

PM7_Ionization_Energy_ev 10.122

PM7_Energy_Gap_ev 6.887

PM7_Global_Hardness_ev 3.4435

PM7_Global_Softness_ev 0.2904022070567736

PM7_Chemical_Potential_ev -6.6785

PM7_Electronigativity_ev 6.6785

PM7_Back_Donation_Energy_ev -0.860875

PM7_Electrophilicity_ev 6.476312218672862

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

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)S(=O)(=O)C)CCC[NH+]4CCC(CC4)C(=O)N

Canonical_SMILES NC(=O)[C@@H]1CC[N@@H+](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)/p+1/fC22H28N3O3S2/h24H,23H2/q+1

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)/p+1

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:58nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;1.2793,8.5407,0;.9487,5.8504,0;2.2726,6.9718,0;1.5984,5.0834,0;2.9223,6.2048,0;1.2891,6.7907,0;6.9481,1.0016,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5885,5.2567,0;.4105,9.0358,0;2.1425,9.0455,0;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;.515,6.0992,0;.6287,5.4662,0;2.7042,7.2242,0;2.0985,7.4405,0;1.1661,4.8322,0;1.7698,4.6137,0;3.3575,5.9585,0;3.2412,6.5899,0;.7964,6.8757,0;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;-.0211,8.7834,0;.4077,9.5358,0;3.0815,5.1731,0;

Duplicates DB13591_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13591_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13591_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13591_p7.sdf

Formula	C₂₂H₂₈N₃O₃S₂
MW	446.6
InChIKey	BQDBKDMTIJBJLA-JLGAMUEGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	5.2784
PSA	118.59
MR	128.062
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.65983
PM7_Total_Energy_ev	-4873.02208
PM7_Electronic_Energy_ev	-44860.46791
PM7_Dipole_Debye	8.34761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.122
PM7_LUMO_Energy_ev	-3.235
PM7_COSMO_Area_square_ang	415.39
PM7_COSMO_Volue_cubic_ang	514.95
PM7_Electron_Affinity_ev	3.235
PM7_Ionization_Energy_ev	10.122
PM7_Energy_Gap_ev	6.887
PM7_Global_Hardness_ev	3.4435
PM7_Global_Softness_ev	0.2904022070567736
PM7_Chemical_Potential_ev	-6.6785
PM7_Electronigativity_ev	6.6785
PM7_Back_Donation_Energy_ev	-0.860875
PM7_Electrophilicity_ev	6.476312218672862
OPENEYE_Name	1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidin-1-ium-4-carboxamide
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)S(=O)(=O)C)CCC[NH+]4CCC(CC4)C(=O)N
Canonical_SMILES	NC(=O)[C@@H]1CC[N@@H+](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)/p+1/fC22H28N3O3S2/h24H,23H2/q+1
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)/p+1
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:58nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;1.2793,8.5407,0;.9487,5.8504,0;2.2726,6.9718,0;1.5984,5.0834,0;2.9223,6.2048,0;1.2891,6.7907,0;6.9481,1.0016,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5885,5.2567,0;.4105,9.0358,0;2.1425,9.0455,0;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;.515,6.0992,0;.6287,5.4662,0;2.7042,7.2242,0;2.0985,7.4405,0;1.1661,4.8322,0;1.7698,4.6137,0;3.3575,5.9585,0;3.2412,6.5899,0;.7964,6.8757,0;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;-.0211,8.7834,0;.4077,9.5358,0;3.0815,5.1731,0;
Duplicates	DB13591_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13591_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13591_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13591_p7.sdf