CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106074 (6369)

Formula C₂₉H₃₆ClN₂OS

MW 496.13

InChIKey VVJDVYPRJHEPGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.81

logP 7.2597

PSA 45.61

MR 145.839

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.92698

PM7_Total_Energy_ev -5153.39455

PM7_Electronic_Energy_ev -52104.75355

PM7_Dipole_Debye 10.86187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.858

PM7_LUMO_Energy_ev -3.997

PM7_COSMO_Area_square_ang 482.66

PM7_COSMO_Volue_cubic_ang 603.67

PM7_Electron_Affinity_ev 3.997

PM7_Ionization_Energy_ev 9.858

PM7_Energy_Gap_ev 5.861

PM7_Global_Hardness_ev 2.9305

PM7_Global_Softness_ev 0.3412386964681795

PM7_Chemical_Potential_ev -6.9275

PM7_Electronigativity_ev 6.9275

PM7_Back_Donation_Energy_ev -0.732625

PM7_Electrophilicity_ev 8.188066242961952

OPENEYE_Name [2-(1-adamantyl)-2-oxo-ethyl]-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethyl-ammonium

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[N+](C)(C)CC(=O)C45CC6CC(C4)CC(C6)C5

Canonical_SMILES Clc1ccc2c(c1)N(CCC[N+](CC(=O)[C@]13C[C@H]4C[C@@H](C3)C[C@@H](C1)C4)(C)C)c1c(S2)cccc1

InChI 1/C29H36ClN2OS/c1-32(2,19-28(33)29-16-20-12-21(17-29)14-22(13-20)18-29)11-5-10-31-24-6-3-4-7-26(24)34-27-9-8-23(30)15-25(27)31/h3-4,6-9,15,20-22H,5,10-14,16-19H2,1-2H3/q+1

InChI_3D 1S/C29H36ClN2OS/c1-32(2,19-28(33)29-16-20-12-21(17-29)14-22(13-20)18-29)11-5-10-31-24-6-3-4-7-26(24)34-27-9-8-23(30)15-25(27)31/h3-4,6-9,15,20-22H,5,10-14,16-19H2,1-2H3/q+1/t20-,21+,22-,29-

AuxInfo 1/0/N:24,25,1,2,27,3,4,6,5,28,29,14,15,16,7,17,18,19,26,20,21,22,12,8,9,10,11,13,23,34,30,31,32,33/E:(1,2)(12,13,14)(16,17,18)(20,21,22)/CRV:32+1/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;;;;;s14s15s17;s14s16s18;s15s16s19;s13s17s18s19;;;s13;;s27;s27;s8s9s28;s24s25s26s29;d13;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/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;4.5905,4.512,0;5.1211,8.9216,0;6.9287,7.9347,0;6.3553,7.5124,0;5.2855,7.1547,0;4.8205,6.8103,0;6.5157,5.8612,0;5.8742,8.1149,0;5.3749,7.7096,0;7.0717,6.7893,0;5.4615,6.0299,0;2.5878,5.5067,0;1.5905,4.504,0;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;5.0928,3.6473,0;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;5.3509,9.3656,0;4.6257,8.9892,0;7.4285,7.9479,0;6.9644,8.4334,0;6.8045,7.7319,0;6.2914,8.0083,0;4.9512,7.5266,0;4.8339,6.9401,0;4.4263,7.1179,0;4.4714,6.4523,0;6.3748,5.3815,0;6.9737,5.6607,0;6.1115,8.555,0;4.8823,7.7956,0;7.561,6.6862,0;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;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 CHEMBL106074

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106074.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106074.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106074.sdf

Formula	C₂₉H₃₆ClN₂OS
MW	496.13
InChIKey	VVJDVYPRJHEPGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.81
logP	7.2597
PSA	45.61
MR	145.839
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.92698
PM7_Total_Energy_ev	-5153.39455
PM7_Electronic_Energy_ev	-52104.75355
PM7_Dipole_Debye	10.86187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.858
PM7_LUMO_Energy_ev	-3.997
PM7_COSMO_Area_square_ang	482.66
PM7_COSMO_Volue_cubic_ang	603.67
PM7_Electron_Affinity_ev	3.997
PM7_Ionization_Energy_ev	9.858
PM7_Energy_Gap_ev	5.861
PM7_Global_Hardness_ev	2.9305
PM7_Global_Softness_ev	0.3412386964681795
PM7_Chemical_Potential_ev	-6.9275
PM7_Electronigativity_ev	6.9275
PM7_Back_Donation_Energy_ev	-0.732625
PM7_Electrophilicity_ev	8.188066242961952
OPENEYE_Name	[2-(1-adamantyl)-2-oxo-ethyl]-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[N+](C)(C)CC(=O)C45CC6CC(C4)CC(C6)C5
Canonical_SMILES	Clc1ccc2c(c1)N(CCC[N+](CC(=O)[C@]13C[C@H]4C[C@@H](C3)C[C@@H](C1)C4)(C)C)c1c(S2)cccc1
InChI	1/C29H36ClN2OS/c1-32(2,19-28(33)29-16-20-12-21(17-29)14-22(13-20)18-29)11-5-10-31-24-6-3-4-7-26(24)34-27-9-8-23(30)15-25(27)31/h3-4,6-9,15,20-22H,5,10-14,16-19H2,1-2H3/q+1
InChI_3D	1S/C29H36ClN2OS/c1-32(2,19-28(33)29-16-20-12-21(17-29)14-22(13-20)18-29)11-5-10-31-24-6-3-4-7-26(24)34-27-9-8-23(30)15-25(27)31/h3-4,6-9,15,20-22H,5,10-14,16-19H2,1-2H3/q+1/t20-,21+,22-,29-
AuxInfo	1/0/N:24,25,1,2,27,3,4,6,5,28,29,14,15,16,7,17,18,19,26,20,21,22,12,8,9,10,11,13,23,34,30,31,32,33/E:(1,2)(12,13,14)(16,17,18)(20,21,22)/CRV:32+1/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;;;;;s14s15s17;s14s16s18;s15s16s19;s13s17s18s19;;;s13;;s27;s27;s8s9s28;s24s25s26s29;d13;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/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;4.5905,4.512,0;5.1211,8.9216,0;6.9287,7.9347,0;6.3553,7.5124,0;5.2855,7.1547,0;4.8205,6.8103,0;6.5157,5.8612,0;5.8742,8.1149,0;5.3749,7.7096,0;7.0717,6.7893,0;5.4615,6.0299,0;2.5878,5.5067,0;1.5905,4.504,0;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;5.0928,3.6473,0;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;5.3509,9.3656,0;4.6257,8.9892,0;7.4285,7.9479,0;6.9644,8.4334,0;6.8045,7.7319,0;6.2914,8.0083,0;4.9512,7.5266,0;4.8339,6.9401,0;4.4263,7.1179,0;4.4714,6.4523,0;6.3748,5.3815,0;6.9737,5.6607,0;6.1115,8.555,0;4.8823,7.7956,0;7.561,6.6862,0;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;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	CHEMBL106074
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106074.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106074.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106074.sdf