CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13557_p7 (11315)

Formula C₂₃H₂₉ClN₃O₂S

MW 447.01

InChIKey AIUHRQHVWSUTGJ-ZLPHTMEMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 4.6685

PSA 62.52

MR 134.781

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.31437

PM7_Total_Energy_ev -4802.72617

PM7_Electronic_Energy_ev -42391.36471

PM7_Dipole_Debye 19.14945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -4.002

PM7_COSMO_Area_square_ang 443.11

PM7_COSMO_Volue_cubic_ang 532.59

PM7_Electron_Affinity_ev 4.002

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 5.513

PM7_Global_Hardness_ev 2.7565

PM7_Global_Softness_ev 0.36277888626881916

PM7_Chemical_Potential_ev -6.7585

PM7_Electronigativity_ev 6.7585

PM7_Back_Donation_Energy_ev -0.689125

PM7_Electrophilicity_ev 8.285384046798477

OPENEYE_Name 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-ium-1-yl]ethyl acetate

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CC[NH+](CC4)CCOC(=O)C

Canonical_SMILES CC(=O)OCC[NH+]1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2

InChI 1/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3/p+1/fC23H29ClN3O2S/h26H/q+1

InChI_3D 1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3/p+1

AuxInfo 1/1/N:18,1,2,19,3,4,6,5,21,20,14,15,16,17,22,23,7,13,12,8,9,10,11,30,25,26,24,27,28,29/E:(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;s14;s15;s13;;s19;s19;;s22;s8s9s20;s14s15s21;s16s17s22;d13;s13s23;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/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;-.8225,9.2003,0;1.7218,5.002,0;3.4566,5.0066,0;1.7191,6.0071,0;3.4539,6.0117,0;-1.1602,8.259,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;1.4541,7.8523,0;.8078,8.6154,0;2.6012,.5067,0;2.5905,4.5067,0;2.5851,6.5169,0;-1.4688,9.9633,0;.1615,9.3784,0;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;1.5529,4.5314,0;1.2291,5.087,0;3.9488,5.0943,0;3.628,4.5369,0;1.2271,5.918,0;1.545,6.4758,0;3.6255,6.4813,0;3.9464,5.9252,0;-.6896,8.0902,0;-1.6308,8.4278,0;-1.329,7.7884,0;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;1.8357,8.1754,0;1.0726,7.5291,0;.4263,8.2922,0;1.1893,8.9385,0;2.9062,6.9001,0;

Duplicates DB13557_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13557_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13557_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13557_p7.sdf

Formula	C₂₃H₂₉ClN₃O₂S
MW	447.01
InChIKey	AIUHRQHVWSUTGJ-ZLPHTMEMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	4.6685
PSA	62.52
MR	134.781
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.31437
PM7_Total_Energy_ev	-4802.72617
PM7_Electronic_Energy_ev	-42391.36471
PM7_Dipole_Debye	19.14945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-4.002
PM7_COSMO_Area_square_ang	443.11
PM7_COSMO_Volue_cubic_ang	532.59
PM7_Electron_Affinity_ev	4.002
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	5.513
PM7_Global_Hardness_ev	2.7565
PM7_Global_Softness_ev	0.36277888626881916
PM7_Chemical_Potential_ev	-6.7585
PM7_Electronigativity_ev	6.7585
PM7_Back_Donation_Energy_ev	-0.689125
PM7_Electrophilicity_ev	8.285384046798477
OPENEYE_Name	2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-ium-1-yl]ethyl acetate
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CC[NH+](CC4)CCOC(=O)C
Canonical_SMILES	CC(=O)OCC[NH+]1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2
InChI	1/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3/p+1/fC23H29ClN3O2S/h26H/q+1
InChI_3D	1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3/p+1
AuxInfo	1/1/N:18,1,2,19,3,4,6,5,21,20,14,15,16,17,22,23,7,13,12,8,9,10,11,30,25,26,24,27,28,29/E:(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;s14;s15;s13;;s19;s19;;s22;s8s9s20;s14s15s21;s16s17s22;d13;s13s23;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/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;-.8225,9.2003,0;1.7218,5.002,0;3.4566,5.0066,0;1.7191,6.0071,0;3.4539,6.0117,0;-1.1602,8.259,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;1.4541,7.8523,0;.8078,8.6154,0;2.6012,.5067,0;2.5905,4.5067,0;2.5851,6.5169,0;-1.4688,9.9633,0;.1615,9.3784,0;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;1.5529,4.5314,0;1.2291,5.087,0;3.9488,5.0943,0;3.628,4.5369,0;1.2271,5.918,0;1.545,6.4758,0;3.6255,6.4813,0;3.9464,5.9252,0;-.6896,8.0902,0;-1.6308,8.4278,0;-1.329,7.7884,0;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;1.8357,8.1754,0;1.0726,7.5291,0;.4263,8.2922,0;1.1893,8.9385,0;2.9062,6.9001,0;
Duplicates	DB13557_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13557_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13557_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13557_p7.sdf