CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106125 (6430)

Formula C₃₀H₃₀ClN₂S

MW 486.09

InChIKey KISYYIILFHZTFF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.25

logP 8.2638

PSA 28.54

MR 148.338

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 245.12267

PM7_Total_Energy_ev -4898.1058

PM7_Electronic_Energy_ev -48384.03691

PM7_Dipole_Debye 13.49782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.753

PM7_LUMO_Energy_ev -3.941

PM7_COSMO_Area_square_ang 475.98

PM7_COSMO_Volue_cubic_ang 594.5

PM7_Electron_Affinity_ev 3.941

PM7_Ionization_Energy_ev 9.753

PM7_Energy_Gap_ev 5.812

PM7_Global_Hardness_ev 2.906

PM7_Global_Softness_ev 0.3441156228492774

PM7_Chemical_Potential_ev -6.847

PM7_Electronigativity_ev 6.847

PM7_Back_Donation_Energy_ev -0.7265

PM7_Electrophilicity_ev 8.066312629043358

OPENEYE_Name benzhydryl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C(c2ccccc2)[N+](C)(C)CCCN3c4ccccc4Sc5c3cc(cc5)Cl

Canonical_SMILES Clc1ccc2c(c1)N(CCC[N+](C(c1ccccc1)c1ccccc1)(C)C)c1c(S2)cccc1

InChI 1/C30H30ClN2S/c1-33(2,30(23-12-5-3-6-13-23)24-14-7-4-8-15-24)21-11-20-32-26-16-9-10-17-28(26)34-29-19-18-25(31)22-27(29)32/h3-10,12-19,22,30H,11,20-21H2,1-2H3/q+1

InChI_3D 1S/C30H30ClN2S/c1-33(2,30(23-12-5-3-6-13-23)24-14-7-4-8-15-24)21-11-20-32-26-16-9-10-17-28(26)34-29-19-18-25(31)22-27(29)32/h3-10,12-19,22,30H,11,20-21H2,1-2H3/q+1

AuxInfo 1/0/N:25,26,1,2,3,4,5,6,7,8,27,9,10,11,12,13,14,16,15,28,29,17,18,19,24,20,21,22,23,30,34,31,32,33/E:(1,2)(3,4)(5,6,7,8)(12,13,14,15)(23,24)/CRV:33+1/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+SClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;;d15;;d9s10;d11s12;d13;s17;d14s20;s15d21;s16d17;;;;s27;s27;s18s19;s20s21s28;s25s26s29s30;s22s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:7.3489,5.2694,0;3.5785,9.0197,0;6.8537,4.4006,0;6.8491,6.1356,0;4.4473,8.5246,0;2.7123,8.5199,0;;0,-1.0057,0;5.8485,4.3979,0;5.8439,6.1329,0;4.45,7.5194,0;2.715,7.5147,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;5.3385,5.264,0;3.5838,7.0093,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;1.5885,5.254,0;2.5858,6.2567,0;2.5939,3.2567,0;2.5965,2.2567,0;2.5912,4.2567,0;3.5885,5.2594,0;2.6012,.5067,0;2.5885,5.2567,0;2.6038,-1.5046,0;6.0818,.5022,0;7.8489,5.2707,0;3.5771,9.5197,0;7.1055,3.9686,0;7.0985,6.5689,0;4.8793,8.7763,0;2.279,8.7694,0;-.4337,.2487,0;-.4326,-1.2564,0;5.601,3.9635,0;5.594,6.566,0;4.8844,7.2718,0;2.2819,7.2649,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;1.5872,5.754,0;1.0885,5.2527,0;1.5898,4.754,0;2.0858,6.2553,0;3.0858,6.258,0;2.5845,6.7567,0;2.0939,3.2554,0;3.0939,3.258,0;2.0965,2.2554,0;3.0965,2.258,0;2.0912,4.2554,0;3.0912,4.258,0;3.5898,4.7594,0;

Duplicates CHEMBL106125

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106125.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106125.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106125.sdf

Formula	C₃₀H₃₀ClN₂S
MW	486.09
InChIKey	KISYYIILFHZTFF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.25
logP	8.2638
PSA	28.54
MR	148.338
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	245.12267
PM7_Total_Energy_ev	-4898.1058
PM7_Electronic_Energy_ev	-48384.03691
PM7_Dipole_Debye	13.49782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.753
PM7_LUMO_Energy_ev	-3.941
PM7_COSMO_Area_square_ang	475.98
PM7_COSMO_Volue_cubic_ang	594.5
PM7_Electron_Affinity_ev	3.941
PM7_Ionization_Energy_ev	9.753
PM7_Energy_Gap_ev	5.812
PM7_Global_Hardness_ev	2.906
PM7_Global_Softness_ev	0.3441156228492774
PM7_Chemical_Potential_ev	-6.847
PM7_Electronigativity_ev	6.847
PM7_Back_Donation_Energy_ev	-0.7265
PM7_Electrophilicity_ev	8.066312629043358
OPENEYE_Name	benzhydryl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)[N+](C)(C)CCCN3c4ccccc4Sc5c3cc(cc5)Cl
Canonical_SMILES	Clc1ccc2c(c1)N(CCC[N+](C(c1ccccc1)c1ccccc1)(C)C)c1c(S2)cccc1
InChI	1/C30H30ClN2S/c1-33(2,30(23-12-5-3-6-13-23)24-14-7-4-8-15-24)21-11-20-32-26-16-9-10-17-28(26)34-29-19-18-25(31)22-27(29)32/h3-10,12-19,22,30H,11,20-21H2,1-2H3/q+1
InChI_3D	1S/C30H30ClN2S/c1-33(2,30(23-12-5-3-6-13-23)24-14-7-4-8-15-24)21-11-20-32-26-16-9-10-17-28(26)34-29-19-18-25(31)22-27(29)32/h3-10,12-19,22,30H,11,20-21H2,1-2H3/q+1
AuxInfo	1/0/N:25,26,1,2,3,4,5,6,7,8,27,9,10,11,12,13,14,16,15,28,29,17,18,19,24,20,21,22,23,30,34,31,32,33/E:(1,2)(3,4)(5,6,7,8)(12,13,14,15)(23,24)/CRV:33+1/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+SClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;;d15;;d9s10;d11s12;d13;s17;d14s20;s15d21;s16d17;;;;s27;s27;s18s19;s20s21s28;s25s26s29s30;s22s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:7.3489,5.2694,0;3.5785,9.0197,0;6.8537,4.4006,0;6.8491,6.1356,0;4.4473,8.5246,0;2.7123,8.5199,0;;0,-1.0057,0;5.8485,4.3979,0;5.8439,6.1329,0;4.45,7.5194,0;2.715,7.5147,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;5.3385,5.264,0;3.5838,7.0093,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;1.5885,5.254,0;2.5858,6.2567,0;2.5939,3.2567,0;2.5965,2.2567,0;2.5912,4.2567,0;3.5885,5.2594,0;2.6012,.5067,0;2.5885,5.2567,0;2.6038,-1.5046,0;6.0818,.5022,0;7.8489,5.2707,0;3.5771,9.5197,0;7.1055,3.9686,0;7.0985,6.5689,0;4.8793,8.7763,0;2.279,8.7694,0;-.4337,.2487,0;-.4326,-1.2564,0;5.601,3.9635,0;5.594,6.566,0;4.8844,7.2718,0;2.2819,7.2649,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;1.5872,5.754,0;1.0885,5.2527,0;1.5898,4.754,0;2.0858,6.2553,0;3.0858,6.258,0;2.5845,6.7567,0;2.0939,3.2554,0;3.0939,3.258,0;2.0965,2.2554,0;3.0965,2.258,0;2.0912,4.2554,0;3.0912,4.258,0;3.5898,4.7594,0;
Duplicates	CHEMBL106125
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106125.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106125.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106125.sdf