CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185562_m1_s0_p7 (2527360)

Formula C₁₉H₁₈Cl₂N₃S

MW 391.34

InChIKey MFUOBHUOQZLZDA-ZOVSORFTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 4.5753

PSA 70.63

MR 105.201

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 216.45855

PM7_Total_Energy_ev -3838.70318

PM7_Electronic_Energy_ev -30149.79964

PM7_Dipole_Debye 17.00322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.827

PM7_LUMO_Energy_ev -4.216

PM7_COSMO_Area_square_ang 379.72

PM7_COSMO_Volue_cubic_ang 438.56

PM7_Electron_Affinity_ev 4.216

PM7_Ionization_Energy_ev 11.827

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -8.0215

PM7_Electronigativity_ev 8.0215

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 8.454140356063592

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

SMILES c1cc(c(cc1C2c3c(ccs3)C(CC2)[NH2+]Cc4ncccn4)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)[NH2+]Cc1ncccn1

InChI 1/C19H17Cl2N3S/c20-15-4-2-12(10-16(15)21)13-3-5-17(14-6-9-25-19(13)14)24-11-18-22-7-1-8-23-18/h1-2,4,6-10,13,17,24H,3,5,11H2/p+1/fC19H18Cl2N3S/h24H/q+1

InChI_3D 1S/C19H17Cl2N3S/c20-15-4-2-12(10-16(15)21)13-3-5-17(14-6-9-25-19(13)14)24-11-18-22-7-1-8-23-18/h1-2,4,6-10,13,17,24H,3,5,11H2/p+1/t13-,17+/m1/s1

AuxInfo 1/1/N:3,1,15,2,16,4,6,7,8,5,19,9,17,10,11,12,18,14,13,24,25,20,21,22,23/E:(7,8)(22,23)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNN+SClClHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3;d4;s1d5;s4;s2;s5d11;d10;;;s15;s9s13s15;s10s16;s14;s6d14;d7s14;s18s19;s8s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s22;s22;/rC:8.484,4.3951,0;9.3475,4.8995,0;;4.851,1.0406,0;9.3549,2.8944,0;0,1.0051,0;.8674,-.4976,0;5.5497,.3153,0;8.4833,3.3951,0;5.325,1.9292,0;10.2191,4.3988,0;10.2273,3.3937,0;6.3165,1.7532,0;1.7348,1.0051,0;6.62,3.4624,0;5.6297,3.6383,0;6.9684,2.519,0;4.9878,2.8707,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;3.4697,2.0001,0;6.4553,.7557,0;11.0826,4.9033,0;11.0944,2.8956,0;8.0505,4.6442,0;9.3457,5.3995,0;-.4327,-.2506,0;4.3558,.9717,0;9.3546,2.3944,0;-.4337,1.2538,0;.8674,-.9976,0;5.4623,-.177,0;6.6196,3.9624,0;7.1122,3.5506,0;5.1965,3.888,0;5.8008,4.1081,0;7.2886,2.1349,0;4.6666,3.2539,0;2.3535,1.9363,0;2.851,1.0689,0;3.7185,1.5664,0;3.221,2.4338,0;

Duplicates CHEMBL5185562_m1_s0_p7;CHEMBL5221799_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185562_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185562_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185562_m1_s0_p7.sdf

Formula	C₁₉H₁₈Cl₂N₃S
MW	391.34
InChIKey	MFUOBHUOQZLZDA-ZOVSORFTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	4.5753
PSA	70.63
MR	105.201
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	216.45855
PM7_Total_Energy_ev	-3838.70318
PM7_Electronic_Energy_ev	-30149.79964
PM7_Dipole_Debye	17.00322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.827
PM7_LUMO_Energy_ev	-4.216
PM7_COSMO_Area_square_ang	379.72
PM7_COSMO_Volue_cubic_ang	438.56
PM7_Electron_Affinity_ev	4.216
PM7_Ionization_Energy_ev	11.827
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-8.0215
PM7_Electronigativity_ev	8.0215
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	8.454140356063592
OPENEYE_Name	[(4~{S},7~{R})-7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-(pyrimidin-2-ylmethyl)ammonium
SMILES	c1cc(c(cc1C2c3c(ccs3)C(CC2)[NH2+]Cc4ncccn4)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)[NH2+]Cc1ncccn1
InChI	1/C19H17Cl2N3S/c20-15-4-2-12(10-16(15)21)13-3-5-17(14-6-9-25-19(13)14)24-11-18-22-7-1-8-23-18/h1-2,4,6-10,13,17,24H,3,5,11H2/p+1/fC19H18Cl2N3S/h24H/q+1
InChI_3D	1S/C19H17Cl2N3S/c20-15-4-2-12(10-16(15)21)13-3-5-17(14-6-9-25-19(13)14)24-11-18-22-7-1-8-23-18/h1-2,4,6-10,13,17,24H,3,5,11H2/p+1/t13-,17+/m1/s1
AuxInfo	1/1/N:3,1,15,2,16,4,6,7,8,5,19,9,17,10,11,12,18,14,13,24,25,20,21,22,23/E:(7,8)(22,23)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNN+SClClHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3;d4;s1d5;s4;s2;s5d11;d10;;;s15;s9s13s15;s10s16;s14;s6d14;d7s14;s18s19;s8s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s22;s22;/rC:8.484,4.3951,0;9.3475,4.8995,0;;4.851,1.0406,0;9.3549,2.8944,0;0,1.0051,0;.8674,-.4976,0;5.5497,.3153,0;8.4833,3.3951,0;5.325,1.9292,0;10.2191,4.3988,0;10.2273,3.3937,0;6.3165,1.7532,0;1.7348,1.0051,0;6.62,3.4624,0;5.6297,3.6383,0;6.9684,2.519,0;4.9878,2.8707,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;3.4697,2.0001,0;6.4553,.7557,0;11.0826,4.9033,0;11.0944,2.8956,0;8.0505,4.6442,0;9.3457,5.3995,0;-.4327,-.2506,0;4.3558,.9717,0;9.3546,2.3944,0;-.4337,1.2538,0;.8674,-.9976,0;5.4623,-.177,0;6.6196,3.9624,0;7.1122,3.5506,0;5.1965,3.888,0;5.8008,4.1081,0;7.2886,2.1349,0;4.6666,3.2539,0;2.3535,1.9363,0;2.851,1.0689,0;3.7185,1.5664,0;3.221,2.4338,0;
Duplicates	CHEMBL5185562_m1_s0_p7;CHEMBL5221799_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185562_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185562_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185562_m1_s0_p7.sdf