CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185443_m1_s0_p0 (2527230)

Formula C₂₂H₂₇Cl₂NS

MW 408.43

InChIKey YZTPERWKCQTDIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.89

logP 7.9726

PSA 40.27

MR 115.402

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.84977

PM7_Total_Energy_ev -3964.01207

PM7_Electronic_Energy_ev -33427.63987

PM7_Dipole_Debye 2.50495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 416.17

PM7_COSMO_Volue_cubic_ang 484.57

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 8.344

PM7_Global_Hardness_ev 4.172

PM7_Global_Softness_ev 0.23969319271332695

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -1.043

PM7_Electrophilicity_ev 2.6915293624161074

OPENEYE_Name (4~{S},7~{R})-~{N}-(2-cyclohexylethyl)-7-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine

SMILES c1cc(cc(c1C2c3c(ccs3)C(CC2)NCCC4CCCCC4)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)[C@H]1CC[C@@H](c2c1scc2)NCCC1CCCCC1

InChI 1/C22H27Cl2NS/c23-16-6-7-17(20(24)14-16)18-8-9-21(19-11-13-26-22(18)19)25-12-10-15-4-2-1-3-5-15/h6-7,11,13-15,18,21,25H,1-5,8-10,12H2

InChI_3D 1S/C22H27Cl2NS/c23-16-6-7-17(20(24)14-16)18-8-9-21(19-11-13-26-22(18)19)25-12-10-15-4-2-1-3-5-15/h6-7,11,13-15,18,21,25H,1-5,8-10,12H2/t18-,21+/m1/s1

AuxInfo 1/0/N:11,12,13,16,17,2,1,14,15,21,3,22,5,4,20,8,6,18,7,9,19,10,25,26,23,24/E:(2,3)(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNSClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;s2d4;s4d6;d7;;s11;s11;;s14;s12;s13;s6s10s14;s7s15;s16s17;s20;s21;s19s22;s5s10;s8;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;/rC:-1.2486,2.6727,0;-1.8929,3.4375,0;2.6938,-.3125,0;-.5692,4.5593,0;3.2858,.5023,0;-.2595,2.8522,0;1.736,-.0012,0;-1.5583,4.3799,0;.0852,3.7964,0;1.736,1.0058,0;1.3904,-7.2509,0;2.0352,-6.4865,0;.405,-7.0804,0;0,1.0058,0;;1.6911,-5.542,0;.0609,-6.1359,0;.868,1.5138,0;.868,-.4978,0;.7022,-5.362,0;1.3035,-3.7185,0;1.6471,-2.7794,0;1.9907,-1.8402,0;2.6938,1.3169,0;-2.2059,5.1418,0;1.0691,3.9748,0;-1.418,2.2023,0;-2.3849,3.3483,0;2.8483,-.788,0;-.4019,5.0305,0;3.7858,.5023,0;1.22,-7.721,0;1.8233,-7.5012,0;2.356,-6.87,0;2.4684,-6.2368,0;-.0873,-7.1679,0;.4062,-7.5804,0;-.4922,.918,0;-.1729,1.475,0;-.1701,-.4702,0;-.4925,.0863,0;2.1837,-5.456,0;1.6929,-5.042,0;-.2621,-5.7543,0;-.3715,-6.3869,0;1.1901,1.8962,0;.5468,-.881,0;.2687,-5.1129,0;1.7731,-3.8903,0;.8339,-3.5467,0;2.1166,-2.9512,0;1.1775,-2.6076,0;2.4832,-1.7542,0;

Duplicates CHEMBL5185443_m1_s0_p0;CHEMBL5222017_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185443_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185443_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185443_m1_s0_p0.sdf

Formula	C₂₂H₂₇Cl₂NS
MW	408.43
InChIKey	YZTPERWKCQTDIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.89
logP	7.9726
PSA	40.27
MR	115.402
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.84977
PM7_Total_Energy_ev	-3964.01207
PM7_Electronic_Energy_ev	-33427.63987
PM7_Dipole_Debye	2.50495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	416.17
PM7_COSMO_Volue_cubic_ang	484.57
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	8.344
PM7_Global_Hardness_ev	4.172
PM7_Global_Softness_ev	0.23969319271332695
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-1.043
PM7_Electrophilicity_ev	2.6915293624161074
OPENEYE_Name	(4~{S},7~{R})-~{N}-(2-cyclohexylethyl)-7-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine
SMILES	c1cc(cc(c1C2c3c(ccs3)C(CC2)NCCC4CCCCC4)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)[C@H]1CC[C@@H](c2c1scc2)NCCC1CCCCC1
InChI	1/C22H27Cl2NS/c23-16-6-7-17(20(24)14-16)18-8-9-21(19-11-13-26-22(18)19)25-12-10-15-4-2-1-3-5-15/h6-7,11,13-15,18,21,25H,1-5,8-10,12H2
InChI_3D	1S/C22H27Cl2NS/c23-16-6-7-17(20(24)14-16)18-8-9-21(19-11-13-26-22(18)19)25-12-10-15-4-2-1-3-5-15/h6-7,11,13-15,18,21,25H,1-5,8-10,12H2/t18-,21+/m1/s1
AuxInfo	1/0/N:11,12,13,16,17,2,1,14,15,21,3,22,5,4,20,8,6,18,7,9,19,10,25,26,23,24/E:(2,3)(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNSClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;s2d4;s4d6;d7;;s11;s11;;s14;s12;s13;s6s10s14;s7s15;s16s17;s20;s21;s19s22;s5s10;s8;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;/rC:-1.2486,2.6727,0;-1.8929,3.4375,0;2.6938,-.3125,0;-.5692,4.5593,0;3.2858,.5023,0;-.2595,2.8522,0;1.736,-.0012,0;-1.5583,4.3799,0;.0852,3.7964,0;1.736,1.0058,0;1.3904,-7.2509,0;2.0352,-6.4865,0;.405,-7.0804,0;0,1.0058,0;;1.6911,-5.542,0;.0609,-6.1359,0;.868,1.5138,0;.868,-.4978,0;.7022,-5.362,0;1.3035,-3.7185,0;1.6471,-2.7794,0;1.9907,-1.8402,0;2.6938,1.3169,0;-2.2059,5.1418,0;1.0691,3.9748,0;-1.418,2.2023,0;-2.3849,3.3483,0;2.8483,-.788,0;-.4019,5.0305,0;3.7858,.5023,0;1.22,-7.721,0;1.8233,-7.5012,0;2.356,-6.87,0;2.4684,-6.2368,0;-.0873,-7.1679,0;.4062,-7.5804,0;-.4922,.918,0;-.1729,1.475,0;-.1701,-.4702,0;-.4925,.0863,0;2.1837,-5.456,0;1.6929,-5.042,0;-.2621,-5.7543,0;-.3715,-6.3869,0;1.1901,1.8962,0;.5468,-.881,0;.2687,-5.1129,0;1.7731,-3.8903,0;.8339,-3.5467,0;2.1166,-2.9512,0;1.1775,-2.6076,0;2.4832,-1.7542,0;
Duplicates	CHEMBL5185443_m1_s0_p0;CHEMBL5222017_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185443_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185443_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185443_m1_s0_p0.sdf