CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187559_m1_s0_p0 (2529482)

Formula C₂₂H₂₈Cl₂N₂S

MW 423.44

InChIKey VAWYXLGAYPVUIK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.41

logP 6.672

PSA 43.51

MR 122.213

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.61529

PM7_Total_Energy_ev -4163.09471

PM7_Electronic_Energy_ev -35356.03483

PM7_Dipole_Debye 3.55223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 433.07

PM7_COSMO_Volue_cubic_ang 505.48

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 2.6177445210539276

OPENEYE_Name (4~{S},7~{R})-7-(3,4-dichlorophenyl)-~{N}-[2-(1-methyl-4-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine

SMILES c1cc(c(cc1C2c3c(ccs3)C(CC2)NCCC4CCN(CC4)C)Cl)Cl

Canonical_SMILES CN1CCC(CC1)CCN[C@H]1CC[C@@H](c2c1ccs2)c1ccc(c(c1)Cl)Cl

InChI 1/C22H28Cl2N2S/c1-26-11-7-15(8-12-26)6-10-25-21-5-3-17(22-18(21)9-13-27-22)16-2-4-19(23)20(24)14-16/h2,4,9,13-15,17,21,25H,3,5-8,10-12H2,1H3

InChI_3D 1S/C22H28Cl2N2S/c1-26-11-7-15(8-12-26)6-10-25-21-5-3-17(22-18(21)9-13-27-22)16-2-4-19(23)20(24)14-16/h2,4,9,13-15,17,21,25H,3,5-8,10-12H2,1H3/t17-,21+/m1/s1

AuxInfo 1/0/N:20,1,11,2,12,21,13,14,3,22,15,16,5,4,19,6,17,7,8,9,18,10,26,27,24,23,25/E:(7,8)(11,12)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;;s11;;;s13;s14;s6s10s11;s7s12;s13s14;;s19;s21;s15s16s20;s18s22;s5s10;s8;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s24;/rC:.8991,-8.2232,0;.5487,-9.1598,0;3.5878,-4.0732,0;2.526,-8.8266,0;4.4213,-4.6386,0;1.8845,-8.0527,0;2.7926,-4.6912,0;1.1902,-9.9338,0;2.1821,-9.7711,0;3.1345,-5.6384,0;1.5017,-6.2279,0;1.1601,-5.2818,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4906,-6.411,0;1.8075,-4.5189,0;;0,3.0104,0;1.1236,-1.3417,0;1.7656,-2.1083,0;0,2.0104,0;2.4077,-2.875,0;4.1411,-5.6058,0;.8397,-10.8703,0;2.8202,-10.541,0;.5801,-7.8383,0;.0557,-9.243,0;3.5716,-3.5735,0;3.0186,-8.7413,0;4.8916,-4.4688,0;1.0089,-6.3124,0;1.4984,-6.7279,0;.8405,-4.8974,0;.7262,-5.5303,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.9234,-6.6612,0;1.3753,-4.2675,0;-.321,-.3833,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.9002,-2.7887,0;

Duplicates CHEMBL5187559_m1_s0_p0;CHEMBL5221854_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187559_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187559_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187559_m1_s0_p0.sdf

Formula	C₂₂H₂₈Cl₂N₂S
MW	423.44
InChIKey	VAWYXLGAYPVUIK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.41
logP	6.672
PSA	43.51
MR	122.213
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.61529
PM7_Total_Energy_ev	-4163.09471
PM7_Electronic_Energy_ev	-35356.03483
PM7_Dipole_Debye	3.55223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	433.07
PM7_COSMO_Volue_cubic_ang	505.48
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	2.6177445210539276
OPENEYE_Name	(4~{S},7~{R})-7-(3,4-dichlorophenyl)-~{N}-[2-(1-methyl-4-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine
SMILES	c1cc(c(cc1C2c3c(ccs3)C(CC2)NCCC4CCN(CC4)C)Cl)Cl
Canonical_SMILES	CN1CCC(CC1)CCN[C@H]1CC[C@@H](c2c1ccs2)c1ccc(c(c1)Cl)Cl
InChI	1/C22H28Cl2N2S/c1-26-11-7-15(8-12-26)6-10-25-21-5-3-17(22-18(21)9-13-27-22)16-2-4-19(23)20(24)14-16/h2,4,9,13-15,17,21,25H,3,5-8,10-12H2,1H3
InChI_3D	1S/C22H28Cl2N2S/c1-26-11-7-15(8-12-26)6-10-25-21-5-3-17(22-18(21)9-13-27-22)16-2-4-19(23)20(24)14-16/h2,4,9,13-15,17,21,25H,3,5-8,10-12H2,1H3/t17-,21+/m1/s1
AuxInfo	1/0/N:20,1,11,2,12,21,13,14,3,22,15,16,5,4,19,6,17,7,8,9,18,10,26,27,24,23,25/E:(7,8)(11,12)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;;s11;;;s13;s14;s6s10s11;s7s12;s13s14;;s19;s21;s15s16s20;s18s22;s5s10;s8;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s24;/rC:.8991,-8.2232,0;.5487,-9.1598,0;3.5878,-4.0732,0;2.526,-8.8266,0;4.4213,-4.6386,0;1.8845,-8.0527,0;2.7926,-4.6912,0;1.1902,-9.9338,0;2.1821,-9.7711,0;3.1345,-5.6384,0;1.5017,-6.2279,0;1.1601,-5.2818,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4906,-6.411,0;1.8075,-4.5189,0;;0,3.0104,0;1.1236,-1.3417,0;1.7656,-2.1083,0;0,2.0104,0;2.4077,-2.875,0;4.1411,-5.6058,0;.8397,-10.8703,0;2.8202,-10.541,0;.5801,-7.8383,0;.0557,-9.243,0;3.5716,-3.5735,0;3.0186,-8.7413,0;4.8916,-4.4688,0;1.0089,-6.3124,0;1.4984,-6.7279,0;.8405,-4.8974,0;.7262,-5.5303,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.9234,-6.6612,0;1.3753,-4.2675,0;-.321,-.3833,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.9002,-2.7887,0;
Duplicates	CHEMBL5187559_m1_s0_p0;CHEMBL5221854_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187559_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187559_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187559_m1_s0_p0.sdf