CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106416 (6757)

Formula C₃₅H₃₀ClN₂OS

MW 562.15

InChIKey IHKZVSYCCIGOSC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 76

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 2

XLogP3 0

XLogP 8.44

logP 9.2545

PSA 45.61

MR 172.784

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.41317

PM7_Total_Energy_ev -5807.7659

PM7_Electronic_Energy_ev -64554.78175

PM7_Dipole_Debye 12.97422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.976

PM7_LUMO_Energy_ev -4.019

PM7_COSMO_Area_square_ang 466.98

PM7_COSMO_Volue_cubic_ang 676.05

PM7_Electron_Affinity_ev 4.019

PM7_Ionization_Energy_ev 9.976

PM7_Energy_Gap_ev 5.957

PM7_Global_Hardness_ev 2.9785

PM7_Global_Softness_ev 0.33573946617424877

PM7_Chemical_Potential_ev -6.9975

PM7_Electronigativity_ev 6.9975

PM7_Back_Donation_Energy_ev -0.744625

PM7_Electrophilicity_ev 8.219742529796878

OPENEYE_Name 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(2-oxo-2-pyren-1-yl-ethyl)ammonium

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[N+](C)(C)CC(=O)c4ccc5ccc6cccc7c6c5c4cc7

Canonical_SMILES Clc1ccc2c(c1)N(CCC[N+](CC(=O)c1ccc3c4c1ccc1c4c(cc3)ccc1)(C)C)c1c(S2)cccc1

InChI 1/C35H30ClN2OS/c1-38(2,20-6-19-37-29-9-3-4-10-32(29)40-33-18-15-26(36)21-30(33)37)22-31(39)27-16-13-25-12-11-23-7-5-8-24-14-17-28(27)35(25)34(23)24/h3-5,7-18,21H,6,19-20,22H2,1-2H3/q+1

InChI_3D 1S/C35H30ClN2OS/c1-38(2,20-6-19-37-29-9-3-4-10-32(29)40-33-18-15-26(36)21-30(33)37)22-31(39)27-16-13-25-12-11-23-7-5-8-24-14-17-28(27)35(25)34(23)24/h3-5,7-18,21H,6,19-20,22H2,1-2H3/q+1

AuxInfo 1/0/N:30,31,1,2,3,33,4,5,12,13,6,7,10,8,15,11,9,14,34,35,16,32,17,18,19,28,23,20,24,25,29,26,27,21,22,40,36,37,38,39/E:(1,2)/CRV:38+1/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;;d6;;d8;;d10;s1;s2;;d14;;s4s6;d5s8;s7s10;s9;d17s18;d19s20s21;s11d20;d12;s16;d13s24;s14d25;s15d16;s23;;;s29;;s33;s33;s24s25s34;s30s31s32s35;d29;s26s27;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;/rC:;0,-1.0057,0;9.6356,6.2952,0;9.1158,7.1598,0;9.1383,5.4118,0;7.6073,8.0211,0;6.5947,8.015,0;7.6321,4.517,0;6.6162,4.5114,0;5.0867,7.144,0;4.5792,6.2624,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;8.1159,7.1463,0;8.1267,5.3988,0;6.1033,7.1426,0;6.1027,5.3855,0;7.6176,6.2713,0;6.6101,6.267,0;5.0882,5.3794,0;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;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;10.1355,6.3023,0;9.3591,7.5966,0;9.3934,4.9818,0;7.8553,8.4552,0;6.3412,8.4459,0;7.886,4.0863,0;6.369,4.0767,0;4.8367,7.577,0;4.0792,6.2623,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;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 CHEMBL106416

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106416.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106416.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106416.sdf

Formula	C₃₅H₃₀ClN₂OS
MW	562.15
InChIKey	IHKZVSYCCIGOSC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	76
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	2
XLogP3	0
XLogP	8.44
logP	9.2545
PSA	45.61
MR	172.784
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.41317
PM7_Total_Energy_ev	-5807.7659
PM7_Electronic_Energy_ev	-64554.78175
PM7_Dipole_Debye	12.97422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.976
PM7_LUMO_Energy_ev	-4.019
PM7_COSMO_Area_square_ang	466.98
PM7_COSMO_Volue_cubic_ang	676.05
PM7_Electron_Affinity_ev	4.019
PM7_Ionization_Energy_ev	9.976
PM7_Energy_Gap_ev	5.957
PM7_Global_Hardness_ev	2.9785
PM7_Global_Softness_ev	0.33573946617424877
PM7_Chemical_Potential_ev	-6.9975
PM7_Electronigativity_ev	6.9975
PM7_Back_Donation_Energy_ev	-0.744625
PM7_Electrophilicity_ev	8.219742529796878
OPENEYE_Name	3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(2-oxo-2-pyren-1-yl-ethyl)ammonium
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC[N+](C)(C)CC(=O)c4ccc5ccc6cccc7c6c5c4cc7
Canonical_SMILES	Clc1ccc2c(c1)N(CCC[N+](CC(=O)c1ccc3c4c1ccc1c4c(cc3)ccc1)(C)C)c1c(S2)cccc1
InChI	1/C35H30ClN2OS/c1-38(2,20-6-19-37-29-9-3-4-10-32(29)40-33-18-15-26(36)21-30(33)37)22-31(39)27-16-13-25-12-11-23-7-5-8-24-14-17-28(27)35(25)34(23)24/h3-5,7-18,21H,6,19-20,22H2,1-2H3/q+1
InChI_3D	1S/C35H30ClN2OS/c1-38(2,20-6-19-37-29-9-3-4-10-32(29)40-33-18-15-26(36)21-30(33)37)22-31(39)27-16-13-25-12-11-23-7-5-8-24-14-17-28(27)35(25)34(23)24/h3-5,7-18,21H,6,19-20,22H2,1-2H3/q+1
AuxInfo	1/0/N:30,31,1,2,3,33,4,5,12,13,6,7,10,8,15,11,9,14,34,35,16,32,17,18,19,28,23,20,24,25,29,26,27,21,22,40,36,37,38,39/E:(1,2)/CRV:38+1/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;;d6;;d8;;d10;s1;s2;;d14;;s4s6;d5s8;s7s10;s9;d17s18;d19s20s21;s11d20;d12;s16;d13s24;s14d25;s15d16;s23;;;s29;;s33;s33;s24s25s34;s30s31s32s35;d29;s26s27;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;/rC:;0,-1.0057,0;9.6356,6.2952,0;9.1158,7.1598,0;9.1383,5.4118,0;7.6073,8.0211,0;6.5947,8.015,0;7.6321,4.517,0;6.6162,4.5114,0;5.0867,7.144,0;4.5792,6.2624,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;8.1159,7.1463,0;8.1267,5.3988,0;6.1033,7.1426,0;6.1027,5.3855,0;7.6176,6.2713,0;6.6101,6.267,0;5.0882,5.3794,0;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;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;10.1355,6.3023,0;9.3591,7.5966,0;9.3934,4.9818,0;7.8553,8.4552,0;6.3412,8.4459,0;7.886,4.0863,0;6.369,4.0767,0;4.8367,7.577,0;4.0792,6.2623,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;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	CHEMBL106416
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106416.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106416.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106416.sdf