CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189495_m2_s0_p7 (2531581)

Formula C₂₀H₁₉Cl₂N₂S

MW 390.35

InChIKey GMYUVEOXACLOFM-VEXFTTOJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 5.1803

PSA 57.74

MR 107.406

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.40446

PM7_Total_Energy_ev -3788.86889

PM7_Electronic_Energy_ev -30052.87816

PM7_Dipole_Debye 12.06435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.904

PM7_LUMO_Energy_ev -4.305

PM7_COSMO_Area_square_ang 381.39

PM7_COSMO_Volue_cubic_ang 445.81

PM7_Electron_Affinity_ev 4.305

PM7_Ionization_Energy_ev 11.904

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -8.1045

PM7_Electronigativity_ev 8.1045

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 8.643626825898144

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

SMILES c1cc(c(cc1C2c3c(ccs3)C(CC2)[NH2+]Cc4ccncc4)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)[NH2+]Cc1ccncc1

InChI 1/C20H18Cl2N2S/c21-17-3-1-14(11-18(17)22)15-2-4-19(16-7-10-25-20(15)16)24-12-13-5-8-23-9-6-13/h1,3,5-11,15,19,24H,2,4,12H2/p+1/fC20H19Cl2N2S/h24H/q+1

InChI_3D 1S/C20H18Cl2N2S/c21-17-3-1-14(11-18(17)22)15-2-4-19(16-7-10-25-20(15)16)24-12-13-5-8-23-9-6-13/h1,3,5-11,15,19,24H,2,4,12H2/p+1/t15-,19+/m1/s1

AuxInfo 1/1/N:1,16,2,17,3,4,5,7,8,9,6,20,12,10,18,11,13,14,19,15,24,25,21,22,23/E:(5,6)(8,9)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNN+SClClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s1d6;s5;s3d4;s2;s6d13;d11;;s16;s10s15s16;s11s17;s12;s7d8;s19s20;s9s15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s20;s20;s22;s22;/rC:-.417,-7.5412,0;-.409,-8.5412,0;-.8675,.4975,0;.8675,.4975,0;-1.5195,-2.7209,0;-2.1521,-7.5501,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4963,-2.9661,0;-1.2841,-7.0431,0;-.9844,-3.5741,0;;-1.277,-9.0482,0;-2.1529,-8.5553,0;-1.6304,-4.3466,0;-.2987,-5.4603,0;.3465,-4.6887,0;-1.2905,-5.2931,0;0,-3.75,0;0,-1,0;0,2.0104,0;0,-2,0;-2.5647,-3.9708,0;-1.269,-10.0482,0;-3.0164,-9.0597,0;.0147,-7.289,0;.0256,-8.7884,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3329,-2.257,0;-2.5856,-7.301,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8799,-2.6454,0;.1352,-5.7087,0;-.4671,-5.9311,0;.7786,-4.4372,0;.6689,-5.0709,0;-1.7829,-5.3798,0;.4922,-3.6621,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;

Duplicates CHEMBL5189495_m2_s0_p7;CHEMBL5222004_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189495_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189495_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189495_m2_s0_p7.sdf

Formula	C₂₀H₁₉Cl₂N₂S
MW	390.35
InChIKey	GMYUVEOXACLOFM-VEXFTTOJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	5.1803
PSA	57.74
MR	107.406
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.40446
PM7_Total_Energy_ev	-3788.86889
PM7_Electronic_Energy_ev	-30052.87816
PM7_Dipole_Debye	12.06435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.904
PM7_LUMO_Energy_ev	-4.305
PM7_COSMO_Area_square_ang	381.39
PM7_COSMO_Volue_cubic_ang	445.81
PM7_Electron_Affinity_ev	4.305
PM7_Ionization_Energy_ev	11.904
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-8.1045
PM7_Electronigativity_ev	8.1045
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	8.643626825898144
OPENEYE_Name	[(4~{S},7~{R})-7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-(4-pyridylmethyl)ammonium
SMILES	c1cc(c(cc1C2c3c(ccs3)C(CC2)[NH2+]Cc4ccncc4)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)[NH2+]Cc1ccncc1
InChI	1/C20H18Cl2N2S/c21-17-3-1-14(11-18(17)22)15-2-4-19(16-7-10-25-20(15)16)24-12-13-5-8-23-9-6-13/h1,3,5-11,15,19,24H,2,4,12H2/p+1/fC20H19Cl2N2S/h24H/q+1
InChI_3D	1S/C20H18Cl2N2S/c21-17-3-1-14(11-18(17)22)15-2-4-19(16-7-10-25-20(15)16)24-12-13-5-8-23-9-6-13/h1,3,5-11,15,19,24H,2,4,12H2/p+1/t15-,19+/m1/s1
AuxInfo	1/1/N:1,16,2,17,3,4,5,7,8,9,6,20,12,10,18,11,13,14,19,15,24,25,21,22,23/E:(5,6)(8,9)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNN+SClClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s1d6;s5;s3d4;s2;s6d13;d11;;s16;s10s15s16;s11s17;s12;s7d8;s19s20;s9s15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s20;s20;s22;s22;/rC:-.417,-7.5412,0;-.409,-8.5412,0;-.8675,.4975,0;.8675,.4975,0;-1.5195,-2.7209,0;-2.1521,-7.5501,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4963,-2.9661,0;-1.2841,-7.0431,0;-.9844,-3.5741,0;;-1.277,-9.0482,0;-2.1529,-8.5553,0;-1.6304,-4.3466,0;-.2987,-5.4603,0;.3465,-4.6887,0;-1.2905,-5.2931,0;0,-3.75,0;0,-1,0;0,2.0104,0;0,-2,0;-2.5647,-3.9708,0;-1.269,-10.0482,0;-3.0164,-9.0597,0;.0147,-7.289,0;.0256,-8.7884,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3329,-2.257,0;-2.5856,-7.301,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8799,-2.6454,0;.1352,-5.7087,0;-.4671,-5.9311,0;.7786,-4.4372,0;.6689,-5.0709,0;-1.7829,-5.3798,0;.4922,-3.6621,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;
Duplicates	CHEMBL5189495_m2_s0_p7;CHEMBL5222004_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189495_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189495_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189495_m2_s0_p7.sdf