CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191023_m1_s0_p0 (2533294)

Formula C₂₁H₂₅Cl₂NOS

MW 410.4

InChIKey CTHJFWFRZKPLQO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

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 6.15

logP 6.8189

PSA 49.5

MR 111.68

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.53585

PM7_Total_Energy_ev -4108.88988

PM7_Electronic_Energy_ev -33507.42898

PM7_Dipole_Debye 2.39949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 411.13

PM7_COSMO_Volue_cubic_ang 477.62

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 2.7086292403248926

OPENEYE_Name (4~{S},7~{R})-7-(3,4-dichlorophenyl)-~{N}-(2-tetrahydropyran-4-ylethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine

SMILES c1cc(c(cc1C2c3c(ccs3)C(CC2)NCCC4CCOCC4)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)NCCC1CCOCC1

InChI 1/C21H25Cl2NOS/c22-18-3-1-15(13-19(18)23)16-2-4-20(17-8-12-26-21(16)17)24-9-5-14-6-10-25-11-7-14/h1,3,8,12-14,16,20,24H,2,4-7,9-11H2

InChI_3D 1S/C21H25Cl2NOS/c22-18-3-1-15(13-19(18)23)16-2-4-20(17-8-12-26-21(16)17)24-9-5-14-6-10-25-11-7-14/h1,3,8,12-14,16,20,24H,2,4-7,9-11H2/t16-,20+/m1/s1

AuxInfo 1/0/N:1,11,2,12,20,13,14,3,21,15,16,5,4,19,6,17,7,8,9,18,10,25,26,22,23,24/E:(6,7)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOSClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;;s11;;;s13;s14;s6s10s11;s7s12;s13s14;s19;s20;s18s21;s15s16;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;s21;s21;s22;/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;0,1.0058,0;;.0552,-6.1245,0;1.6871,-5.5353,0;.3965,-7.0699,0;2.0284,-6.4808,0;.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;1.3849,-7.2529,0;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;-.4922,.918,0;-.1729,1.475,0;-.1701,-.4702,0;-.4925,.0863,0;-.2644,-5.74,0;-.3787,-6.3729,0;2.1797,-5.4493,0;1.6875,-5.0353,0;-.0963,-7.1545,0;.3932,-7.5699,0;2.3503,-6.8634,0;2.4616,-6.2311,0;1.1901,1.8962,0;.5468,-.881,0;.2701,-5.1104,0;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 CHEMBL5191023_m1_s0_p0;CHEMBL5222228_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191023_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191023_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191023_m1_s0_p0.sdf

Formula	C₂₁H₂₅Cl₂NOS
MW	410.4
InChIKey	CTHJFWFRZKPLQO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
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	6.15
logP	6.8189
PSA	49.5
MR	111.68
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.53585
PM7_Total_Energy_ev	-4108.88988
PM7_Electronic_Energy_ev	-33507.42898
PM7_Dipole_Debye	2.39949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	411.13
PM7_COSMO_Volue_cubic_ang	477.62
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	2.7086292403248926
OPENEYE_Name	(4~{S},7~{R})-7-(3,4-dichlorophenyl)-~{N}-(2-tetrahydropyran-4-ylethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine
SMILES	c1cc(c(cc1C2c3c(ccs3)C(CC2)NCCC4CCOCC4)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)[C@H]1CC[C@@H](c2c1scc2)NCCC1CCOCC1
InChI	1/C21H25Cl2NOS/c22-18-3-1-15(13-19(18)23)16-2-4-20(17-8-12-26-21(16)17)24-9-5-14-6-10-25-11-7-14/h1,3,8,12-14,16,20,24H,2,4-7,9-11H2
InChI_3D	1S/C21H25Cl2NOS/c22-18-3-1-15(13-19(18)23)16-2-4-20(17-8-12-26-21(16)17)24-9-5-14-6-10-25-11-7-14/h1,3,8,12-14,16,20,24H,2,4-7,9-11H2/t16-,20+/m1/s1
AuxInfo	1/0/N:1,11,2,12,20,13,14,3,21,15,16,5,4,19,6,17,7,8,9,18,10,25,26,22,23,24/E:(6,7)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOSClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;;s11;;;s13;s14;s6s10s11;s7s12;s13s14;s19;s20;s18s21;s15s16;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;s21;s21;s22;/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;0,1.0058,0;;.0552,-6.1245,0;1.6871,-5.5353,0;.3965,-7.0699,0;2.0284,-6.4808,0;.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;1.3849,-7.2529,0;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;-.4922,.918,0;-.1729,1.475,0;-.1701,-.4702,0;-.4925,.0863,0;-.2644,-5.74,0;-.3787,-6.3729,0;2.1797,-5.4493,0;1.6875,-5.0353,0;-.0963,-7.1545,0;.3932,-7.5699,0;2.3503,-6.8634,0;2.4616,-6.2311,0;1.1901,1.8962,0;.5468,-.881,0;.2701,-5.1104,0;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	CHEMBL5191023_m1_s0_p0;CHEMBL5222228_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191023_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191023_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191023_m1_s0_p0.sdf