CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189495_m2_s0_p0 (2531580)

Formula C₂₀H₁₈Cl₂N₂S

MW 389.34

InChIKey GMYUVEOXACLOFM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 6.5974

PSA 53.16

MR 106.149

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.28167

PM7_Total_Energy_ev -3781.71768

PM7_Electronic_Energy_ev -29609.08692

PM7_Dipole_Debye 2.0327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 379.94

PM7_COSMO_Volue_cubic_ang 442.19

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -4.8185

PM7_Electronigativity_ev 4.8185

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 2.7676650673501015

OPENEYE_Name (4~{S},7~{R})-7-(3,4-dichlorophenyl)-~{N}-(4-pyridylmethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine

SMILES c1cc(c(cc1C2c3c(ccs3)C(CC2)NCc4ccncc4)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)NCc1ccncc1

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

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/t15-,19+/m1/s1

AuxInfo 1/0/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)/rA:43cCCCCCCCCCCCCCCCCCCCCNNSClClHHHHHHHHHHHHHHHHHH/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;/rC:-4.5904,-5.1317,0;-5.4604,-5.6248,0;-.8675,.4975,0;.8675,.4975,0;.1354,-3.6763,0;-3.7305,-6.6388,0;-.8675,1.5027,0;.8675,1.5027,0;.4115,-4.6449,0;-3.7254,-5.6336,0;-.871,-3.6396,0;;-5.4655,-6.63,0;-4.6006,-7.1421,0;-1.217,-4.5853,0;-2.8473,-3.9888,0;-2.5017,-3.0443,0;-2.2067,-4.7641,0;-1.5155,-2.875,0;0,-1,0;0,2.0104,0;0,-2,0;-.4244,-5.2065,0;-6.3355,-7.1231,0;-4.6056,-8.1421,0;-4.5878,-4.6318,0;-5.8917,-5.372,0;-1.3001,.2469,0;1.3001,.2469,0;.4439,-3.2828,0;-3.298,-6.8897,0;-1.3012,1.7514,0;1.3012,1.7514,0;.881,-4.8167,0;-3.2794,-3.7373,0;-3.1708,-4.3701,0;-2.4999,-2.5443,0;-2.9939,-2.9562,0;-2.0355,-5.2339,0;-1.6855,-2.4048,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;

Duplicates CHEMBL5189495_m2_s0_p0;CHEMBL5222004_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189495_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189495_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189495_m2_s0_p0.sdf

Formula	C₂₀H₁₈Cl₂N₂S
MW	389.34
InChIKey	GMYUVEOXACLOFM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	6.5974
PSA	53.16
MR	106.149
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.28167
PM7_Total_Energy_ev	-3781.71768
PM7_Electronic_Energy_ev	-29609.08692
PM7_Dipole_Debye	2.0327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	379.94
PM7_COSMO_Volue_cubic_ang	442.19
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-4.8185
PM7_Electronigativity_ev	4.8185
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	2.7676650673501015
OPENEYE_Name	(4~{S},7~{R})-7-(3,4-dichlorophenyl)-~{N}-(4-pyridylmethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine
SMILES	c1cc(c(cc1C2c3c(ccs3)C(CC2)NCc4ccncc4)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)NCc1ccncc1
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
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/t15-,19+/m1/s1
AuxInfo	1/0/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)/rA:43cCCCCCCCCCCCCCCCCCCCCNNSClClHHHHHHHHHHHHHHHHHH/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;/rC:-4.5904,-5.1317,0;-5.4604,-5.6248,0;-.8675,.4975,0;.8675,.4975,0;.1354,-3.6763,0;-3.7305,-6.6388,0;-.8675,1.5027,0;.8675,1.5027,0;.4115,-4.6449,0;-3.7254,-5.6336,0;-.871,-3.6396,0;;-5.4655,-6.63,0;-4.6006,-7.1421,0;-1.217,-4.5853,0;-2.8473,-3.9888,0;-2.5017,-3.0443,0;-2.2067,-4.7641,0;-1.5155,-2.875,0;0,-1,0;0,2.0104,0;0,-2,0;-.4244,-5.2065,0;-6.3355,-7.1231,0;-4.6056,-8.1421,0;-4.5878,-4.6318,0;-5.8917,-5.372,0;-1.3001,.2469,0;1.3001,.2469,0;.4439,-3.2828,0;-3.298,-6.8897,0;-1.3012,1.7514,0;1.3012,1.7514,0;.881,-4.8167,0;-3.2794,-3.7373,0;-3.1708,-4.3701,0;-2.4999,-2.5443,0;-2.9939,-2.9562,0;-2.0355,-5.2339,0;-1.6855,-2.4048,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;
Duplicates	CHEMBL5189495_m2_s0_p0;CHEMBL5222004_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189495_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189495_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189495_m2_s0_p0.sdf