CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186350_m1_s0_p7 (2528203)

Formula C₂₁H₂₅Cl₂N₂OS

MW 424.41

InChIKey NWNPRIWLGLBNIN-KFCWGYGGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.39

logP 4.5355

PSA 65.16

MR 118.863

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.94037

PM7_Total_Energy_ev -4289.23899

PM7_Electronic_Energy_ev -35862.67132

PM7_Dipole_Debye 13.25732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.813

PM7_LUMO_Energy_ev -3.832

PM7_COSMO_Area_square_ang 418

PM7_COSMO_Volue_cubic_ang 489.58

PM7_Electron_Affinity_ev 3.832

PM7_Ionization_Energy_ev 11.813

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -7.8225

PM7_Electronigativity_ev 7.8225

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 7.667147757173287

OPENEYE_Name [(4~{S},7~{R})-7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-[2-oxo-2-(1-piperidyl)ethyl]ammonium

SMILES c1cc(c(cc1C2c3c(ccs3)C(CC2)[NH2+]CC(=O)N4CCCCC4)Cl)Cl

Canonical_SMILES O=C(N1CCCCC1)C[NH2+][C@H]1CC[C@@H](c2c1ccs2)c1ccc(c(c1)Cl)Cl

InChI 1/C21H24Cl2N2OS/c22-17-6-4-14(12-18(17)23)15-5-7-19(16-8-11-27-21(15)16)24-13-20(26)25-9-2-1-3-10-25/h4,6,8,11-12,15,19,24H,1-3,5,7,9-10,13H2/p+1/fC21H25Cl2N2OS/h24H/q+1

InChI_3D 1S/C21H24Cl2N2OS/c22-17-6-4-14(12-18(17)23)15-5-7-19(16-8-11-27-21(15)16)24-13-20(26)25-9-2-1-3-10-25/h4,6,8,11-12,15,19,24H,1-3,5,7,9-10,13H2/p+1/t15-,19+/m1/s1

AuxInfo 1/1/N:12,13,14,1,15,2,16,3,17,18,5,4,21,6,19,7,8,9,20,11,10,26,27,23,22,24,25/E:(2,3)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OSClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;;;s12;s12;;s15;s13;s14;s6s10s15;s7s16;s11;s11s17s18;s20s21;d11;s5s10;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s23;s23;/rC:6.7394,6.4199,0;7.6014,6.9268,0;3.1161,3.0549,0;7.6146,4.9217,0;3.8169,2.3316,0;6.7416,5.4199,0;3.5875,3.9449,0;8.4745,6.4286,0;8.4855,5.4235,0;4.5795,3.7717,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;4.8781,5.4818,0;3.8873,5.6548,0;-.8675,1.5027,0;.8675,1.5027,0;5.2292,4.5394,0;3.2476,4.8854,0;.866,3.5104,0;0,2.0104,0;1.7321,4.0104,0;-.866,3.5104,0;4.7212,2.7747,0;9.3365,6.9356,0;9.3541,4.9279,0;6.3051,6.6677,0;7.5982,7.4268,0;2.621,2.9846,0;7.6157,4.4217,0;3.7309,1.8391,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.8763,5.9818,0;5.37,5.5714,0;3.4534,5.9033,0;4.0571,6.1251,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.5505,4.1563,0;2.9253,5.2677,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;1.4821,4.4434,0;

Duplicates CHEMBL5186350_m1_s0_p7;CHEMBL5222040_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186350_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186350_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186350_m1_s0_p7.sdf

Formula	C₂₁H₂₅Cl₂N₂OS
MW	424.41
InChIKey	NWNPRIWLGLBNIN-KFCWGYGGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.39
logP	4.5355
PSA	65.16
MR	118.863
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.94037
PM7_Total_Energy_ev	-4289.23899
PM7_Electronic_Energy_ev	-35862.67132
PM7_Dipole_Debye	13.25732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.813
PM7_LUMO_Energy_ev	-3.832
PM7_COSMO_Area_square_ang	418
PM7_COSMO_Volue_cubic_ang	489.58
PM7_Electron_Affinity_ev	3.832
PM7_Ionization_Energy_ev	11.813
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-7.8225
PM7_Electronigativity_ev	7.8225
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	7.667147757173287
OPENEYE_Name	[(4~{S},7~{R})-7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-[2-oxo-2-(1-piperidyl)ethyl]ammonium
SMILES	c1cc(c(cc1C2c3c(ccs3)C(CC2)[NH2+]CC(=O)N4CCCCC4)Cl)Cl
Canonical_SMILES	O=C(N1CCCCC1)C[NH2+][C@H]1CC[C@@H](c2c1ccs2)c1ccc(c(c1)Cl)Cl
InChI	1/C21H24Cl2N2OS/c22-17-6-4-14(12-18(17)23)15-5-7-19(16-8-11-27-21(15)16)24-13-20(26)25-9-2-1-3-10-25/h4,6,8,11-12,15,19,24H,1-3,5,7,9-10,13H2/p+1/fC21H25Cl2N2OS/h24H/q+1
InChI_3D	1S/C21H24Cl2N2OS/c22-17-6-4-14(12-18(17)23)15-5-7-19(16-8-11-27-21(15)16)24-13-20(26)25-9-2-1-3-10-25/h4,6,8,11-12,15,19,24H,1-3,5,7,9-10,13H2/p+1/t15-,19+/m1/s1
AuxInfo	1/1/N:12,13,14,1,15,2,16,3,17,18,5,4,21,6,19,7,8,9,20,11,10,26,27,23,22,24,25/E:(2,3)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OSClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;;;s12;s12;;s15;s13;s14;s6s10s15;s7s16;s11;s11s17s18;s20s21;d11;s5s10;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s23;s23;/rC:6.7394,6.4199,0;7.6014,6.9268,0;3.1161,3.0549,0;7.6146,4.9217,0;3.8169,2.3316,0;6.7416,5.4199,0;3.5875,3.9449,0;8.4745,6.4286,0;8.4855,5.4235,0;4.5795,3.7717,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;4.8781,5.4818,0;3.8873,5.6548,0;-.8675,1.5027,0;.8675,1.5027,0;5.2292,4.5394,0;3.2476,4.8854,0;.866,3.5104,0;0,2.0104,0;1.7321,4.0104,0;-.866,3.5104,0;4.7212,2.7747,0;9.3365,6.9356,0;9.3541,4.9279,0;6.3051,6.6677,0;7.5982,7.4268,0;2.621,2.9846,0;7.6157,4.4217,0;3.7309,1.8391,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.8763,5.9818,0;5.37,5.5714,0;3.4534,5.9033,0;4.0571,6.1251,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.5505,4.1563,0;2.9253,5.2677,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;1.4821,4.4434,0;
Duplicates	CHEMBL5186350_m1_s0_p7;CHEMBL5222040_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186350_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186350_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186350_m1_s0_p7.sdf