CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197998_m1_s0_p7 (2540902)

Formula C₂₃H₃₀Cl₂NS

MW 423.46

InChIKey JMTPXEXBERLIBW-YKTYNYLHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 8.38

logP 6.9456

PSA 44.85

MR 121.466

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.22223

PM7_Total_Energy_ev -4121.25827

PM7_Electronic_Energy_ev -35362.36911

PM7_Dipole_Debye 9.93119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.86

PM7_LUMO_Energy_ev -3.905

PM7_COSMO_Area_square_ang 440.11

PM7_COSMO_Volue_cubic_ang 511.55

PM7_Electron_Affinity_ev 3.905

PM7_Ionization_Energy_ev 11.86

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -7.8825

PM7_Electronigativity_ev 7.8825

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 7.810660747957259

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

SMILES c1cc(c(cc1C2c3c(ccs3)C(CC2)[NH2+]CCCC4CCCCC4)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)[NH2+]CCCC1CCCCC1

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/p+1/fC23H30Cl2NS/h26H/q+1

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/p+1/t18-,22+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCN+SClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;5.0306,-7.4944,0;4.1649,-6.9938,0;5.8999,-7,0;0,1.0058,0;;4.1685,-5.9886,0;5.9035,-5.9948,0;.868,1.5138,0;.868,-.4978,0;5.0379,-5.484,0;3.9152,-4.1416,0;3.2737,-3.3745,0;2.6322,-2.6073,0;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;5.3502,-7.8789,0;4.7082,-7.8766,0;3.9931,-7.4633,0;3.6727,-6.9056,0;6.3927,-6.9155,0;6.0683,-7.4708,0;-.4922,.918,0;-.1729,1.475,0;-.1701,-.4702,0;-.4925,.0863,0;3.676,-6.0746,0;3.9974,-5.5188,0;6.0781,-5.5263,0;6.3954,-6.0844,0;1.1901,1.8962,0;.5468,-.881,0;5.3614,-5.1028,0;3.5316,-4.4623,0;4.2988,-3.8208,0;2.8901,-3.6952,0;3.6572,-3.0537,0;2.2486,-2.9281,0;3.0157,-2.2866,0;2.3742,-1.5195,0;1.6071,-2.161,0;

Duplicates CHEMBL5197998_m1_s0_p7;CHEMBL5222386_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197998_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197998_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197998_m1_s0_p7.sdf

Formula	C₂₃H₃₀Cl₂NS
MW	423.46
InChIKey	JMTPXEXBERLIBW-YKTYNYLHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	8.38
logP	6.9456
PSA	44.85
MR	121.466
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.22223
PM7_Total_Energy_ev	-4121.25827
PM7_Electronic_Energy_ev	-35362.36911
PM7_Dipole_Debye	9.93119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.86
PM7_LUMO_Energy_ev	-3.905
PM7_COSMO_Area_square_ang	440.11
PM7_COSMO_Volue_cubic_ang	511.55
PM7_Electron_Affinity_ev	3.905
PM7_Ionization_Energy_ev	11.86
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-7.8825
PM7_Electronigativity_ev	7.8825
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	7.810660747957259
OPENEYE_Name	3-cyclohexylpropyl-[(4~{S},7~{R})-7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-yl]ammonium
SMILES	c1cc(c(cc1C2c3c(ccs3)C(CC2)[NH2+]CCCC4CCCCC4)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)[NH2+]CCCC1CCCCC1
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/p+1/fC23H30Cl2NS/h26H/q+1
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/p+1/t18-,22+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCN+SClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;5.0306,-7.4944,0;4.1649,-6.9938,0;5.8999,-7,0;0,1.0058,0;;4.1685,-5.9886,0;5.9035,-5.9948,0;.868,1.5138,0;.868,-.4978,0;5.0379,-5.484,0;3.9152,-4.1416,0;3.2737,-3.3745,0;2.6322,-2.6073,0;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;5.3502,-7.8789,0;4.7082,-7.8766,0;3.9931,-7.4633,0;3.6727,-6.9056,0;6.3927,-6.9155,0;6.0683,-7.4708,0;-.4922,.918,0;-.1729,1.475,0;-.1701,-.4702,0;-.4925,.0863,0;3.676,-6.0746,0;3.9974,-5.5188,0;6.0781,-5.5263,0;6.3954,-6.0844,0;1.1901,1.8962,0;.5468,-.881,0;5.3614,-5.1028,0;3.5316,-4.4623,0;4.2988,-3.8208,0;2.8901,-3.6952,0;3.6572,-3.0537,0;2.2486,-2.9281,0;3.0157,-2.2866,0;2.3742,-1.5195,0;1.6071,-2.161,0;
Duplicates	CHEMBL5197998_m1_s0_p7;CHEMBL5222386_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197998_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197998_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197998_m1_s0_p7.sdf