CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191023_m1_s0_p7 (2533295)

Formula C₂₁H₂₆Cl₂NOS

MW 411.41

InChIKey CTHJFWFRZKPLQO-PGSFJLFRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.15

logP 5.4018

PSA 54.08

MR 112.937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.52103

PM7_Total_Energy_ev -4116.17511

PM7_Electronic_Energy_ev -33934.11895

PM7_Dipole_Debye 11.13273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.886

PM7_LUMO_Energy_ev -3.954

PM7_COSMO_Area_square_ang 413.14

PM7_COSMO_Volue_cubic_ang 479.99

PM7_Electron_Affinity_ev 3.954

PM7_Ionization_Energy_ev 11.886

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -7.92

PM7_Electronigativity_ev 7.92

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 7.908018154311649

OPENEYE_Name [(4~{S},7~{R})-7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-(2-tetrahydropyran-4-ylethyl)ammonium

SMILES c1cc(c(cc1C2c3c(ccs3)C(CC2)[NH2+]CCC4CCOCC4)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)[NH2+]CCC1CCOCC1

InChI 1/C21H25Cl2NOS/c22-18-3-1-15(13-19(18)23)16-2-4-20(17-8-12-26-21(16)17)24-9-5-14-6-10-25-11-7-14/h1,3,8,12-14,16,20,24H,2,4-7,9-11H2/p+1/fC21H26Cl2NOS/h24H/q+1

InChI_3D 1S/C21H25Cl2NOS/c22-18-3-1-15(13-19(18)23)16-2-4-20(17-8-12-26-21(16)17)24-9-5-14-6-10-25-11-7-14/h1,3,8,12-14,16,20,24H,2,4-7,9-11H2/p+1/t16-,20+/m1/s1

AuxInfo 1/1/N:1,11,2,12,20,13,14,3,21,15,16,5,4,19,6,17,7,8,9,18,10,25,26,22,23,24/E:(6,7)(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OSClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;;s11;;;s13;s14;s6s10s11;s7s12;s13s14;s19;s20;s18s21;s15s16;s5s10;s8;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;/rC:-1.2443,2.678,0;-1.8919,3.44,0;2.6938,-.3125,0;.0811,3.7979,0;3.2858,.5023,0;-.2595,2.8522,0;1.736,-.0012,0;-1.5513,4.3857,0;-.5631,4.5695,0;1.736,1.0058,0;0,1.0058,0;;5.2635,-5.215,0;3.5285,-5.2138,0;5.2628,-6.2202,0;3.5278,-6.219,0;.868,1.5138,0;.868,-.4978,0;4.3963,-4.7169,0;3.2737,-3.3745,0;2.6322,-2.6073,0;1.9907,-1.8402,0;4.395,-6.7273,0;2.6938,1.3169,0;-2.199,5.1477,0;-.2243,5.5104,0;-1.4137,2.2076,0;-2.3839,3.3508,0;2.8483,-.788,0;.5734,3.885,0;3.7858,.5023,0;-.4922,.918,0;-.1729,1.475,0;-.1701,-.4702,0;-.4925,.0863,0;5.4339,-4.7449,0;5.7559,-5.3017,0;3.036,-5.2998,0;3.3587,-4.7435,0;5.7551,-6.1327,0;5.4353,-6.6895,0;3.3546,-6.6881,0;3.0356,-6.1309,0;1.1901,1.8962,0;.5468,-.881,0;4.7176,-4.3338,0;2.8901,-3.6952,0;3.6572,-3.0537,0;2.2486,-2.9281,0;3.0157,-2.2866,0;2.3742,-1.5195,0;1.6071,-2.161,0;

Duplicates CHEMBL5191023_m1_s0_p7;CHEMBL5222228_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191023_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191023_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191023_m1_s0_p7.sdf

Formula	C₂₁H₂₆Cl₂NOS
MW	411.41
InChIKey	CTHJFWFRZKPLQO-PGSFJLFRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.15
logP	5.4018
PSA	54.08
MR	112.937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.52103
PM7_Total_Energy_ev	-4116.17511
PM7_Electronic_Energy_ev	-33934.11895
PM7_Dipole_Debye	11.13273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.886
PM7_LUMO_Energy_ev	-3.954
PM7_COSMO_Area_square_ang	413.14
PM7_COSMO_Volue_cubic_ang	479.99
PM7_Electron_Affinity_ev	3.954
PM7_Ionization_Energy_ev	11.886
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-7.92
PM7_Electronigativity_ev	7.92
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	7.908018154311649
OPENEYE_Name	[(4~{S},7~{R})-7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-(2-tetrahydropyran-4-ylethyl)ammonium
SMILES	c1cc(c(cc1C2c3c(ccs3)C(CC2)[NH2+]CCC4CCOCC4)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)[NH2+]CCC1CCOCC1
InChI	1/C21H25Cl2NOS/c22-18-3-1-15(13-19(18)23)16-2-4-20(17-8-12-26-21(16)17)24-9-5-14-6-10-25-11-7-14/h1,3,8,12-14,16,20,24H,2,4-7,9-11H2/p+1/fC21H26Cl2NOS/h24H/q+1
InChI_3D	1S/C21H25Cl2NOS/c22-18-3-1-15(13-19(18)23)16-2-4-20(17-8-12-26-21(16)17)24-9-5-14-6-10-25-11-7-14/h1,3,8,12-14,16,20,24H,2,4-7,9-11H2/p+1/t16-,20+/m1/s1
AuxInfo	1/1/N:1,11,2,12,20,13,14,3,21,15,16,5,4,19,6,17,7,8,9,18,10,25,26,22,23,24/E:(6,7)(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OSClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;;s11;;;s13;s14;s6s10s11;s7s12;s13s14;s19;s20;s18s21;s15s16;s5s10;s8;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;/rC:-1.2443,2.678,0;-1.8919,3.44,0;2.6938,-.3125,0;.0811,3.7979,0;3.2858,.5023,0;-.2595,2.8522,0;1.736,-.0012,0;-1.5513,4.3857,0;-.5631,4.5695,0;1.736,1.0058,0;0,1.0058,0;;5.2635,-5.215,0;3.5285,-5.2138,0;5.2628,-6.2202,0;3.5278,-6.219,0;.868,1.5138,0;.868,-.4978,0;4.3963,-4.7169,0;3.2737,-3.3745,0;2.6322,-2.6073,0;1.9907,-1.8402,0;4.395,-6.7273,0;2.6938,1.3169,0;-2.199,5.1477,0;-.2243,5.5104,0;-1.4137,2.2076,0;-2.3839,3.3508,0;2.8483,-.788,0;.5734,3.885,0;3.7858,.5023,0;-.4922,.918,0;-.1729,1.475,0;-.1701,-.4702,0;-.4925,.0863,0;5.4339,-4.7449,0;5.7559,-5.3017,0;3.036,-5.2998,0;3.3587,-4.7435,0;5.7551,-6.1327,0;5.4353,-6.6895,0;3.3546,-6.6881,0;3.0356,-6.1309,0;1.1901,1.8962,0;.5468,-.881,0;4.7176,-4.3338,0;2.8901,-3.6952,0;3.6572,-3.0537,0;2.2486,-2.9281,0;3.0157,-2.2866,0;2.3742,-1.5195,0;1.6071,-2.161,0;
Duplicates	CHEMBL5191023_m1_s0_p7;CHEMBL5222228_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191023_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191023_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191023_m1_s0_p7.sdf