CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102903_p0 (3013)

Formula C₂₂H₂₂Cl₂N₂S

MW 417.4

InChIKey DUDFTSRVUFWNCL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.88

logP 6.2462

PSA 33.47

MR 122.673

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.59593

PM7_Total_Energy_ev -4081.45219

PM7_Electronic_Energy_ev -34501.35501

PM7_Dipole_Debye 2.44877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.445

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 409.24

PM7_COSMO_Volue_cubic_ang 489.92

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 8.445

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -4.595

PM7_Electronigativity_ev 4.595

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 2.742081168831169

OPENEYE_Name 4-[[1,5-bis(4-chlorophenyl)-2-methyl-pyrrol-3-yl]methyl]thiomorpholine

SMILES c1cc(ccc1c2cc(c(n2c3ccc(cc3)Cl)C)CN4CCSCC4)Cl

Canonical_SMILES Clc1ccc(cc1)n1c(C)c(cc1c1ccc(cc1)Cl)CN1CCSCC1

InChI 1/C22H22Cl2N2S/c1-16-18(15-25-10-12-27-13-11-25)14-22(17-2-4-19(23)5-3-17)26(16)21-8-6-20(24)7-9-21/h2-9,14H,10-13,15H2,1H3

InChI_3D 1S/C22H22Cl2N2S/c1-16-18(15-25-10-12-27-13-11-25)14-22(17-2-4-19(23)5-3-17)26(16)21-8-6-20(24)7-9-21/h2-9,14H,10-13,15H2,1H3

AuxInfo 1/0/N:21,1,2,5,6,7,8,3,4,17,18,19,20,9,22,16,10,11,13,14,12,15,26,27,24,23,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNSClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s9;s3d4;s5d6;s7d8;d9s10;d11;;;s17;s18;s16;s11;s12s15s16;s17s18s22;s19s20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;/rC:3.3931,-5.3408,0;1.9911,-6.3629,0;.194,-5.7623,0;-1.2124,-4.7463,0;3.9852,-6.1531,0;2.5832,-7.1752,0;-.3946,-6.5771,0;-1.801,-5.5612,0;1.6784,-3.0852,0;2.399,-5.4499,0;.8675,-2.4975,0;-.2178,-4.851,0;3.5833,-7.0744,0;-1.3951,-6.4807,0;1.3681,-4.0357,0;.0565,-3.0852,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.8945,-2.776,0;.8675,-1.4975,0;.3677,-4.0404,0;.8675,-.4975,0;.8675,1.5129,0;4.1724,-7.8825,0;-1.9806,-7.2913,0;3.595,-4.8834,0;1.4938,-6.4153,0;.6915,-5.8125,0;-1.4163,-4.2898,0;4.4823,-6.0986,0;2.3793,-7.6317,0;-.1886,-7.0327,0;-2.2982,-5.5088,0;2.154,-2.9307,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.0491,-3.2515,0;-1.37,-2.6214,0;-.7399,-2.3005,0;.3675,-1.4975,0;1.3675,-1.4975,0;

Duplicates CHEMBL102903_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102903_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102903_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102903_p0.sdf

Formula	C₂₂H₂₂Cl₂N₂S
MW	417.4
InChIKey	DUDFTSRVUFWNCL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.88
logP	6.2462
PSA	33.47
MR	122.673
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.59593
PM7_Total_Energy_ev	-4081.45219
PM7_Electronic_Energy_ev	-34501.35501
PM7_Dipole_Debye	2.44877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.445
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	409.24
PM7_COSMO_Volue_cubic_ang	489.92
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	8.445
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-4.595
PM7_Electronigativity_ev	4.595
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	2.742081168831169
OPENEYE_Name	4-[[1,5-bis(4-chlorophenyl)-2-methyl-pyrrol-3-yl]methyl]thiomorpholine
SMILES	c1cc(ccc1c2cc(c(n2c3ccc(cc3)Cl)C)CN4CCSCC4)Cl
Canonical_SMILES	Clc1ccc(cc1)n1c(C)c(cc1c1ccc(cc1)Cl)CN1CCSCC1
InChI	1/C22H22Cl2N2S/c1-16-18(15-25-10-12-27-13-11-25)14-22(17-2-4-19(23)5-3-17)26(16)21-8-6-20(24)7-9-21/h2-9,14H,10-13,15H2,1H3
InChI_3D	1S/C22H22Cl2N2S/c1-16-18(15-25-10-12-27-13-11-25)14-22(17-2-4-19(23)5-3-17)26(16)21-8-6-20(24)7-9-21/h2-9,14H,10-13,15H2,1H3
AuxInfo	1/0/N:21,1,2,5,6,7,8,3,4,17,18,19,20,9,22,16,10,11,13,14,12,15,26,27,24,23,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNSClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s9;s3d4;s5d6;s7d8;d9s10;d11;;;s17;s18;s16;s11;s12s15s16;s17s18s22;s19s20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;/rC:3.3931,-5.3408,0;1.9911,-6.3629,0;.194,-5.7623,0;-1.2124,-4.7463,0;3.9852,-6.1531,0;2.5832,-7.1752,0;-.3946,-6.5771,0;-1.801,-5.5612,0;1.6784,-3.0852,0;2.399,-5.4499,0;.8675,-2.4975,0;-.2178,-4.851,0;3.5833,-7.0744,0;-1.3951,-6.4807,0;1.3681,-4.0357,0;.0565,-3.0852,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.8945,-2.776,0;.8675,-1.4975,0;.3677,-4.0404,0;.8675,-.4975,0;.8675,1.5129,0;4.1724,-7.8825,0;-1.9806,-7.2913,0;3.595,-4.8834,0;1.4938,-6.4153,0;.6915,-5.8125,0;-1.4163,-4.2898,0;4.4823,-6.0986,0;2.3793,-7.6317,0;-.1886,-7.0327,0;-2.2982,-5.5088,0;2.154,-2.9307,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.0491,-3.2515,0;-1.37,-2.6214,0;-.7399,-2.3005,0;.3675,-1.4975,0;1.3675,-1.4975,0;
Duplicates	CHEMBL102903_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102903_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102903_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102903_p0.sdf