CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106901 (7326)

Formula C₂₆H₃₀ClN₂O₂S

MW 470.05

InChIKey HBUFHBZBFGRNLL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.13

logP 6.6916

PSA 47

MR 136.835

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.20344

PM7_Total_Energy_ev -4997.6262

PM7_Electronic_Energy_ev -46297.43296

PM7_Dipole_Debye 14.91407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.805

PM7_LUMO_Energy_ev -4.05

PM7_COSMO_Area_square_ang 472.43

PM7_COSMO_Volue_cubic_ang 568.97

PM7_Electron_Affinity_ev 4.05

PM7_Ionization_Energy_ev 9.805

PM7_Energy_Gap_ev 5.755

PM7_Global_Hardness_ev 2.8775

PM7_Global_Softness_ev 0.3475238922675934

PM7_Chemical_Potential_ev -6.9275

PM7_Electronigativity_ev 6.9275

PM7_Back_Donation_Energy_ev -0.719375

PM7_Electrophilicity_ev 8.3388803214596

OPENEYE_Name 3-(2-chlorophenothiazin-10-yl)propyl-[(3,5-dimethoxyphenyl)methyl]-dimethyl-ammonium

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[N+](C)(C)Cc4cc(cc(c4)OC)OC

Canonical_SMILES COc1cc(OC)cc(c1)C[N+](CCCN1c2ccccc2Sc2c1cc(Cl)cc2)(C)C

InChI 1/C26H30ClN2O2S/c1-29(2,18-19-14-21(30-3)17-22(15-19)31-4)13-7-12-28-23-8-5-6-9-25(23)32-26-11-10-20(27)16-24(26)28/h5-6,8-11,14-17H,7,12-13,18H2,1-4H3/q+1

InChI_3D 1S/C26H30ClN2O2S/c1-29(2,18-19-14-21(30-3)17-22(15-19)31-4)13-7-12-28-23-8-5-6-9-25(23)32-26-11-10-20(27)16-24(26)28/h5-6,8-11,14-17H,7,12-13,18H2,1-4H3/q+1

AuxInfo 1/0/N:19,20,21,22,1,2,24,3,4,6,5,25,26,7,8,9,10,23,11,18,14,15,12,13,16,17,32,27,28,29,30,31/E:(1,2)(3,4)(14,15)(21,22)(30,31)/CRV:29+1/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d7s8;d3;s9;s7d10;d8s10;d4s12;s5d13;s6d9;;;;;s11;;s24;s24;s12s13s25;s19s20s23s26;s14s21;s15s22;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;5.0941,3.648,0;5.092,5.3832,0;4.3415,.5094,0;6.5957,4.5175,0;4.5905,4.512,0;1.7358,0,0;3.4735,.0022,0;6.0941,3.6464,0;6.0972,5.3903,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.5878,5.5067,0;1.5905,4.504,0;7.5939,2.78,0;6.095,7.1224,0;3.5905,4.5094,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5905,4.5067,0;6.5939,2.7802,0;6.5961,6.257,0;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;4.8446,3.2147,0;4.8402,5.8151,0;4.3406,1.0094,0;7.0957,4.5166,0;3.0878,5.508,0;2.0878,5.5053,0;2.5865,6.0067,0;1.5892,5.004,0;1.5919,4.004,0;1.0905,4.5027,0;7.594,3.28,0;7.5938,2.28,0;8.0939,2.7799,0;6.5278,7.3729,0;5.6623,6.8718,0;5.8445,7.5551,0;3.5892,5.0094,0;3.5918,4.0094,0;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;

Duplicates CHEMBL106901

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106901.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106901.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106901.sdf

Formula	C₂₆H₃₀ClN₂O₂S
MW	470.05
InChIKey	HBUFHBZBFGRNLL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.13
logP	6.6916
PSA	47
MR	136.835
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.20344
PM7_Total_Energy_ev	-4997.6262
PM7_Electronic_Energy_ev	-46297.43296
PM7_Dipole_Debye	14.91407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.805
PM7_LUMO_Energy_ev	-4.05
PM7_COSMO_Area_square_ang	472.43
PM7_COSMO_Volue_cubic_ang	568.97
PM7_Electron_Affinity_ev	4.05
PM7_Ionization_Energy_ev	9.805
PM7_Energy_Gap_ev	5.755
PM7_Global_Hardness_ev	2.8775
PM7_Global_Softness_ev	0.3475238922675934
PM7_Chemical_Potential_ev	-6.9275
PM7_Electronigativity_ev	6.9275
PM7_Back_Donation_Energy_ev	-0.719375
PM7_Electrophilicity_ev	8.3388803214596
OPENEYE_Name	3-(2-chlorophenothiazin-10-yl)propyl-[(3,5-dimethoxyphenyl)methyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[N+](C)(C)Cc4cc(cc(c4)OC)OC
Canonical_SMILES	COc1cc(OC)cc(c1)C[N+](CCCN1c2ccccc2Sc2c1cc(Cl)cc2)(C)C
InChI	1/C26H30ClN2O2S/c1-29(2,18-19-14-21(30-3)17-22(15-19)31-4)13-7-12-28-23-8-5-6-9-25(23)32-26-11-10-20(27)16-24(26)28/h5-6,8-11,14-17H,7,12-13,18H2,1-4H3/q+1
InChI_3D	1S/C26H30ClN2O2S/c1-29(2,18-19-14-21(30-3)17-22(15-19)31-4)13-7-12-28-23-8-5-6-9-25(23)32-26-11-10-20(27)16-24(26)28/h5-6,8-11,14-17H,7,12-13,18H2,1-4H3/q+1
AuxInfo	1/0/N:19,20,21,22,1,2,24,3,4,6,5,25,26,7,8,9,10,23,11,18,14,15,12,13,16,17,32,27,28,29,30,31/E:(1,2)(3,4)(14,15)(21,22)(30,31)/CRV:29+1/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d7s8;d3;s9;s7d10;d8s10;d4s12;s5d13;s6d9;;;;;s11;;s24;s24;s12s13s25;s19s20s23s26;s14s21;s15s22;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;5.0941,3.648,0;5.092,5.3832,0;4.3415,.5094,0;6.5957,4.5175,0;4.5905,4.512,0;1.7358,0,0;3.4735,.0022,0;6.0941,3.6464,0;6.0972,5.3903,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.5878,5.5067,0;1.5905,4.504,0;7.5939,2.78,0;6.095,7.1224,0;3.5905,4.5094,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5905,4.5067,0;6.5939,2.7802,0;6.5961,6.257,0;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;4.8446,3.2147,0;4.8402,5.8151,0;4.3406,1.0094,0;7.0957,4.5166,0;3.0878,5.508,0;2.0878,5.5053,0;2.5865,6.0067,0;1.5892,5.004,0;1.5919,4.004,0;1.0905,4.5027,0;7.594,3.28,0;7.5938,2.28,0;8.0939,2.7799,0;6.5278,7.3729,0;5.6623,6.8718,0;5.8445,7.5551,0;3.5892,5.0094,0;3.5918,4.0094,0;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;
Duplicates	CHEMBL106901
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106901.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106901.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106901.sdf