CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190823_s0_p7 (2533085)

Formula C₁₈H₁₈Cl₂N₂O₄S

MW 429.32

InChIKey VFDKHTUJTYFRFG-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 4.5574

PSA 96.29

MR 108.629

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.43613

PM7_Total_Energy_ev -4716.64739

PM7_Electronic_Energy_ev -39227.93384

PM7_Dipole_Debye 18.13357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.373

PM7_LUMO_Energy_ev -1.521

PM7_COSMO_Area_square_ang 365.05

PM7_COSMO_Volue_cubic_ang 454.92

PM7_Electron_Affinity_ev 1.521

PM7_Ionization_Energy_ev 8.373

PM7_Energy_Gap_ev 6.852

PM7_Global_Hardness_ev 3.426

PM7_Global_Softness_ev 0.29188558085230587

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -0.8565

PM7_Electrophilicity_ev 3.5716300350262697

OPENEYE_Name 2-[[3-[(2~{S},4~{S})-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]acetate

SMILES c1cc(cc(c1)S(=O)(=O)NCC(=O)[O-])C2c3cc(cc(c3C[NH+](C2)C)Cl)Cl

Canonical_SMILES OC(=O)CNS(=O)(=O)c1cccc(c1)[C@@H]1C[N@H+](C)Cc2c1cc(Cl)cc2Cl

InChI 1/C18H18Cl2N2O4S/c1-22-9-15(14-6-12(19)7-17(20)16(14)10-22)11-3-2-4-13(5-11)27(25,26)21-8-18(23)24/h2-7,15,21H,8-10H2,1H3,(H,23,24)/f/h22H

InChI_3D 1S/C18H18Cl2N2O4S/c1-22-9-15(14-6-12(19)7-17(20)16(14)10-22)11-3-2-4-13(5-11)27(25,26)21-8-18(23)24/h2-7,15,21H,8-10H2,1H3,(H,23,24)/p+1/t15-/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,18,15,14,7,11,10,8,16,9,12,13,26,27,20,19,21,24,22,23,25/E:(23,24)(25,26)/F:m/E:m/CRV:27.6/rA:45cCCCCCCCCCCCCCCCCCCN+NOOOO-SClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;s8;d3s4;s5d6;s6d9;;s9;;s7s8s15;;s13;s14s15s17;s18;d13;;;s13;s10s20d22d23;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s20;s19;/rC:5.3483,-2.4535,0;4.7068,-1.6864,0;5.0002,-3.3965,0;3.3725,-2.7956,0;.8707,-.4993,0;0,1.0089,0;3.7207,-1.8526,0;1.7371,0,0;1.7414,1.0089,0;4.0105,-3.5724,0;;.8707,1.5185,0;1.3467,-5.7868,0;2.6125,1.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;3.8322,1.9391,0;2.3323,-5.6177,0;3.4848,1.0014,0;3.3179,-5.4486,0;.7074,-5.0179,0;4.6023,-4.8568,0;2.7261,-4.1641,0;1.0004,-6.725,0;3.6642,-4.5105,0;-.8653,-.5013,0;.8707,2.5185,0;5.841,-2.3682,0;4.8799,-1.2173,0;5.3209,-3.7801,0;2.8795,-2.8787,0;.8712,-.9993,0;-.4338,1.2576,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.3633,2.1128,0;4.301,1.7654,0;4.0058,2.408,0;2.2477,-5.1249,0;2.4168,-6.1105,0;3.6375,-5.8331,0;3.9768,.9121,0;

Duplicates CHEMBL5190823_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190823_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190823_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190823_s0_p7.sdf

Formula	C₁₈H₁₈Cl₂N₂O₄S
MW	429.32
InChIKey	VFDKHTUJTYFRFG-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	4.5574
PSA	96.29
MR	108.629
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.43613
PM7_Total_Energy_ev	-4716.64739
PM7_Electronic_Energy_ev	-39227.93384
PM7_Dipole_Debye	18.13357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.373
PM7_LUMO_Energy_ev	-1.521
PM7_COSMO_Area_square_ang	365.05
PM7_COSMO_Volue_cubic_ang	454.92
PM7_Electron_Affinity_ev	1.521
PM7_Ionization_Energy_ev	8.373
PM7_Energy_Gap_ev	6.852
PM7_Global_Hardness_ev	3.426
PM7_Global_Softness_ev	0.29188558085230587
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-0.8565
PM7_Electrophilicity_ev	3.5716300350262697
OPENEYE_Name	2-[[3-[(2~{S},4~{S})-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]acetate
SMILES	c1cc(cc(c1)S(=O)(=O)NCC(=O)[O-])C2c3cc(cc(c3C[NH+](C2)C)Cl)Cl
Canonical_SMILES	OC(=O)CNS(=O)(=O)c1cccc(c1)[C@@H]1C[N@H+](C)Cc2c1cc(Cl)cc2Cl
InChI	1/C18H18Cl2N2O4S/c1-22-9-15(14-6-12(19)7-17(20)16(14)10-22)11-3-2-4-13(5-11)27(25,26)21-8-18(23)24/h2-7,15,21H,8-10H2,1H3,(H,23,24)/f/h22H
InChI_3D	1S/C18H18Cl2N2O4S/c1-22-9-15(14-6-12(19)7-17(20)16(14)10-22)11-3-2-4-13(5-11)27(25,26)21-8-18(23)24/h2-7,15,21H,8-10H2,1H3,(H,23,24)/p+1/t15-/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,18,15,14,7,11,10,8,16,9,12,13,26,27,20,19,21,24,22,23,25/E:(23,24)(25,26)/F:m/E:m/CRV:27.6/rA:45cCCCCCCCCCCCCCCCCCCN+NOOOO-SClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;s8;d3s4;s5d6;s6d9;;s9;;s7s8s15;;s13;s14s15s17;s18;d13;;;s13;s10s20d22d23;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s20;s19;/rC:5.3483,-2.4535,0;4.7068,-1.6864,0;5.0002,-3.3965,0;3.3725,-2.7956,0;.8707,-.4993,0;0,1.0089,0;3.7207,-1.8526,0;1.7371,0,0;1.7414,1.0089,0;4.0105,-3.5724,0;;.8707,1.5185,0;1.3467,-5.7868,0;2.6125,1.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;3.8322,1.9391,0;2.3323,-5.6177,0;3.4848,1.0014,0;3.3179,-5.4486,0;.7074,-5.0179,0;4.6023,-4.8568,0;2.7261,-4.1641,0;1.0004,-6.725,0;3.6642,-4.5105,0;-.8653,-.5013,0;.8707,2.5185,0;5.841,-2.3682,0;4.8799,-1.2173,0;5.3209,-3.7801,0;2.8795,-2.8787,0;.8712,-.9993,0;-.4338,1.2576,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.3633,2.1128,0;4.301,1.7654,0;4.0058,2.408,0;2.2477,-5.1249,0;2.4168,-6.1105,0;3.6375,-5.8331,0;3.9768,.9121,0;
Duplicates	CHEMBL5190823_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190823_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190823_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190823_s0_p7.sdf