CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197998_m1_s0_p0 (2540901)

Formula C₂₃H₂₉Cl₂NS

MW 422.45

InChIKey JMTPXEXBERLIBW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 4

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 8.38

logP 8.3627

PSA 40.27

MR 120.209

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.82754

PM7_Total_Energy_ev -4113.9011

PM7_Electronic_Energy_ev -34920.2122

PM7_Dipole_Debye 4.14752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev -0.548

PM7_COSMO_Area_square_ang 438.12

PM7_COSMO_Volue_cubic_ang 509.33

PM7_Electron_Affinity_ev 0.548

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 2.6739215311004783

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

SMILES c1cc(c(cc1C2c3c(ccs3)C(CC2)NCCCC4CCCCC4)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)NCCCC1CCCCC1

InChI 1/C23H29Cl2NS/c24-20-10-8-17(15-21(20)25)18-9-11-22(19-12-14-27-23(18)19)26-13-4-7-16-5-2-1-3-6-16/h8,10,12,14-16,18,22,26H,1-7,9,11,13H2

InChI_3D 1S/C23H29Cl2NS/c24-20-10-8-17(15-21(20)25)18-9-11-22(19-12-14-27-23(18)19)26-13-4-7-16-5-2-1-3-6-16/h8,10,12,14-16,18,22,26H,1-7,9,11,13H2/t18-,22+/m1/s1

AuxInfo 1/0/N:11,12,13,22,16,17,21,1,14,2,15,3,23,5,4,20,6,18,7,8,9,19,10,26,27,24,25/E:(2,3)(5,6)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;;s11;s11;;s14;s12;s13;s6s10s14;s7s15;s16s17;s20;s21;s22;s19s23;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;s23;s24;/rC:-1.2443,2.678,0;-1.8919,3.44,0;2.6938,-.3125,0;.0811,3.7979,0;3.2858,.5023,0;-.2595,2.8522,0;1.736,-.0012,0;-1.5513,4.3857,0;-.5631,4.5695,0;1.736,1.0058,0;1.0468,-8.19,0;1.6916,-7.4256,0;.0615,-8.0195,0;0,1.0058,0;;1.3475,-6.4812,0;-.2826,-7.0751,0;.868,1.5138,0;.868,-.4978,0;.3587,-6.3011,0;.9599,-4.6576,0;1.3035,-3.7185,0;1.6471,-2.7794,0;1.9907,-1.8402,0;2.6938,1.3169,0;-2.199,5.1477,0;-.2243,5.5104,0;-1.4137,2.2076,0;-2.3839,3.3508,0;2.8483,-.788,0;.5734,3.885,0;3.7858,.5023,0;.8764,-8.6601,0;1.4797,-8.4403,0;2.0124,-7.8092,0;2.1248,-7.1759,0;-.4308,-8.107,0;.0626,-8.5195,0;-.4922,.918,0;-.1729,1.475,0;-.1701,-.4702,0;-.4925,.0863,0;1.8401,-6.3951,0;1.3494,-5.9812,0;-.6057,-6.6934,0;-.7151,-7.326,0;1.1901,1.8962,0;.5468,-.881,0;-.0749,-6.0521,0;1.4295,-4.8294,0;.4904,-4.4858,0;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 CHEMBL5197998_m1_s0_p0;CHEMBL5222386_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197998_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197998_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197998_m1_s0_p0.sdf

Formula	C₂₃H₂₉Cl₂NS
MW	422.45
InChIKey	JMTPXEXBERLIBW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	4
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	8.38
logP	8.3627
PSA	40.27
MR	120.209
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.82754
PM7_Total_Energy_ev	-4113.9011
PM7_Electronic_Energy_ev	-34920.2122
PM7_Dipole_Debye	4.14752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	-0.548
PM7_COSMO_Area_square_ang	438.12
PM7_COSMO_Volue_cubic_ang	509.33
PM7_Electron_Affinity_ev	0.548
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	2.6739215311004783
OPENEYE_Name	(4~{S},7~{R})-~{N}-(3-cyclohexylpropyl)-7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine
SMILES	c1cc(c(cc1C2c3c(ccs3)C(CC2)NCCCC4CCCCC4)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)NCCCC1CCCCC1
InChI	1/C23H29Cl2NS/c24-20-10-8-17(15-21(20)25)18-9-11-22(19-12-14-27-23(18)19)26-13-4-7-16-5-2-1-3-6-16/h8,10,12,14-16,18,22,26H,1-7,9,11,13H2
InChI_3D	1S/C23H29Cl2NS/c24-20-10-8-17(15-21(20)25)18-9-11-22(19-12-14-27-23(18)19)26-13-4-7-16-5-2-1-3-6-16/h8,10,12,14-16,18,22,26H,1-7,9,11,13H2/t18-,22+/m1/s1
AuxInfo	1/0/N:11,12,13,22,16,17,21,1,14,2,15,3,23,5,4,20,6,18,7,8,9,19,10,26,27,24,25/E:(2,3)(5,6)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;;s11;s11;;s14;s12;s13;s6s10s14;s7s15;s16s17;s20;s21;s22;s19s23;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;s23;s24;/rC:-1.2443,2.678,0;-1.8919,3.44,0;2.6938,-.3125,0;.0811,3.7979,0;3.2858,.5023,0;-.2595,2.8522,0;1.736,-.0012,0;-1.5513,4.3857,0;-.5631,4.5695,0;1.736,1.0058,0;1.0468,-8.19,0;1.6916,-7.4256,0;.0615,-8.0195,0;0,1.0058,0;;1.3475,-6.4812,0;-.2826,-7.0751,0;.868,1.5138,0;.868,-.4978,0;.3587,-6.3011,0;.9599,-4.6576,0;1.3035,-3.7185,0;1.6471,-2.7794,0;1.9907,-1.8402,0;2.6938,1.3169,0;-2.199,5.1477,0;-.2243,5.5104,0;-1.4137,2.2076,0;-2.3839,3.3508,0;2.8483,-.788,0;.5734,3.885,0;3.7858,.5023,0;.8764,-8.6601,0;1.4797,-8.4403,0;2.0124,-7.8092,0;2.1248,-7.1759,0;-.4308,-8.107,0;.0626,-8.5195,0;-.4922,.918,0;-.1729,1.475,0;-.1701,-.4702,0;-.4925,.0863,0;1.8401,-6.3951,0;1.3494,-5.9812,0;-.6057,-6.6934,0;-.7151,-7.326,0;1.1901,1.8962,0;.5468,-.881,0;-.0749,-6.0521,0;1.4295,-4.8294,0;.4904,-4.4858,0;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	CHEMBL5197998_m1_s0_p0;CHEMBL5222386_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197998_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197998_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197998_m1_s0_p0.sdf