CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106769 (7174)

Formula C₂₈H₂₈ClN₂O₃S

MW 508.05

InChIKey KWKDENFXTSYISJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.04

logP 6.7894

PSA 67.98

MR 146.385

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.19616

PM7_Total_Energy_ev -5511.02956

PM7_Electronic_Energy_ev -51124.09953

PM7_Dipole_Debye 13.09625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.824

PM7_LUMO_Energy_ev -4.547

PM7_COSMO_Area_square_ang 491.6

PM7_COSMO_Volue_cubic_ang 593.45

PM7_Electron_Affinity_ev 4.547

PM7_Ionization_Energy_ev 9.824

PM7_Energy_Gap_ev 5.277

PM7_Global_Hardness_ev 2.6385

PM7_Global_Softness_ev 0.37900322152738297

PM7_Chemical_Potential_ev -7.1855

PM7_Electronigativity_ev 7.1855

PM7_Back_Donation_Energy_ev -0.659625

PM7_Electrophilicity_ev 9.784235408375972

OPENEYE_Name 3-(2-chlorophenothiazin-10-yl)propyl-[(7-methoxy-2-oxo-chromen-4-yl)methyl]-dimethyl-ammonium

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[N+](C)(C)Cc4c5ccc(cc5oc(=O)c4)OC

Canonical_SMILES COc1ccc2c(c1)oc(=O)cc2C[N+](CCCN1c2ccccc2Sc2c1cc(Cl)cc2)(C)C

InChI 1/C28H28ClN2O3S/c1-31(2,18-19-15-28(32)34-25-17-21(33-3)10-11-22(19)25)14-6-13-30-23-7-4-5-8-26(23)35-27-12-9-20(29)16-24(27)30/h4-5,7-12,15-17H,6,13-14,18H2,1-3H3/q+1

InChI_3D 1S/C28H28ClN2O3S/c1-31(2,18-19-15-28(32)34-25-17-21(33-3)10-11-22(19)25)14-6-13-30-23-7-4-5-8-26(23)35-27-12-9-20(29)16-24(27)30/h4-5,7-12,15-17H,6,13-14,18H2,1-3H3/q+1

AuxInfo 1/0/N:22,23,24,1,2,26,4,6,8,5,3,7,27,28,19,9,10,25,20,18,15,11,12,13,14,16,17,21,35,29,30,31,33,32,34/E:(1,2)/CRV:31+1/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;;;s3;d4;s9;s10d11;s5d10;d6s12;s7d13;s8d9;;s11d19;s19;;;;s20;;s26;s26;s12s13s27;s22s23s25s28;d21;s14s21;s15s24;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;0,-1.0057,0;4.5865,6.2466,0;.8679,.5079,0;5.0796,7.1173,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;6.5981,6.2575,0;5.0878,5.3813,0;1.7358,0,0;3.4735,.0022,0;6.0947,5.3854,0;6.0853,7.1228,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;5.0948,3.6413,0;4.5905,4.512,0;6.1018,3.6454,0;2.5878,5.5067,0;1.5905,4.504,0;6.0707,8.8548,0;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;6.6045,2.7809,0;6.6046,4.5203,0;6.578,7.993,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;4.0865,6.2442,0;.8679,1.0079,0;4.8266,7.5486,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;7.0981,6.2604,0;4.846,3.2076,0;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;5.6398,8.6011,0;6.5016,9.1084,0;5.8171,9.2857,0;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 CHEMBL106769

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106769.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106769.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106769.sdf

Formula	C₂₈H₂₈ClN₂O₃S
MW	508.05
InChIKey	KWKDENFXTSYISJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.04
logP	6.7894
PSA	67.98
MR	146.385
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.19616
PM7_Total_Energy_ev	-5511.02956
PM7_Electronic_Energy_ev	-51124.09953
PM7_Dipole_Debye	13.09625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.824
PM7_LUMO_Energy_ev	-4.547
PM7_COSMO_Area_square_ang	491.6
PM7_COSMO_Volue_cubic_ang	593.45
PM7_Electron_Affinity_ev	4.547
PM7_Ionization_Energy_ev	9.824
PM7_Energy_Gap_ev	5.277
PM7_Global_Hardness_ev	2.6385
PM7_Global_Softness_ev	0.37900322152738297
PM7_Chemical_Potential_ev	-7.1855
PM7_Electronigativity_ev	7.1855
PM7_Back_Donation_Energy_ev	-0.659625
PM7_Electrophilicity_ev	9.784235408375972
OPENEYE_Name	3-(2-chlorophenothiazin-10-yl)propyl-[(7-methoxy-2-oxo-chromen-4-yl)methyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[N+](C)(C)Cc4c5ccc(cc5oc(=O)c4)OC
Canonical_SMILES	COc1ccc2c(c1)oc(=O)cc2C[N+](CCCN1c2ccccc2Sc2c1cc(Cl)cc2)(C)C
InChI	1/C28H28ClN2O3S/c1-31(2,18-19-15-28(32)34-25-17-21(33-3)10-11-22(19)25)14-6-13-30-23-7-4-5-8-26(23)35-27-12-9-20(29)16-24(27)30/h4-5,7-12,15-17H,6,13-14,18H2,1-3H3/q+1
InChI_3D	1S/C28H28ClN2O3S/c1-31(2,18-19-15-28(32)34-25-17-21(33-3)10-11-22(19)25)14-6-13-30-23-7-4-5-8-26(23)35-27-12-9-20(29)16-24(27)30/h4-5,7-12,15-17H,6,13-14,18H2,1-3H3/q+1
AuxInfo	1/0/N:22,23,24,1,2,26,4,6,8,5,3,7,27,28,19,9,10,25,20,18,15,11,12,13,14,16,17,21,35,29,30,31,33,32,34/E:(1,2)/CRV:31+1/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;;;s3;d4;s9;s10d11;s5d10;d6s12;s7d13;s8d9;;s11d19;s19;;;;s20;;s26;s26;s12s13s27;s22s23s25s28;d21;s14s21;s15s24;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;0,-1.0057,0;4.5865,6.2466,0;.8679,.5079,0;5.0796,7.1173,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;6.5981,6.2575,0;5.0878,5.3813,0;1.7358,0,0;3.4735,.0022,0;6.0947,5.3854,0;6.0853,7.1228,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;5.0948,3.6413,0;4.5905,4.512,0;6.1018,3.6454,0;2.5878,5.5067,0;1.5905,4.504,0;6.0707,8.8548,0;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;6.6045,2.7809,0;6.6046,4.5203,0;6.578,7.993,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;4.0865,6.2442,0;.8679,1.0079,0;4.8266,7.5486,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;7.0981,6.2604,0;4.846,3.2076,0;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;5.6398,8.6011,0;6.5016,9.1084,0;5.8171,9.2857,0;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	CHEMBL106769
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106769.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106769.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106769.sdf