CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199498 (2542471)

Formula C₂₆H₂₈Cl₂O₂S

MW 475.47

InChIKey BBSLOWIHPCFQKO-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.81

logP 8.7286

PSA 55.51

MR 131.66

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.11585

PM7_Total_Energy_ev -4871.88341

PM7_Electronic_Energy_ev -44721.08502

PM7_Dipole_Debye 5.10899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -1.144

PM7_COSMO_Area_square_ang 443.26

PM7_COSMO_Volue_cubic_ang 567.5

PM7_Electron_Affinity_ev 1.144

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 7.694

PM7_Global_Hardness_ev 3.847

PM7_Global_Softness_ev 0.25994281258123214

PM7_Chemical_Potential_ev -4.991

PM7_Electronigativity_ev 4.991

PM7_Back_Donation_Energy_ev -0.96175

PM7_Electrophilicity_ev 3.2375982583831555

OPENEYE_Name (4~{S},4~{a}~{R},8~{a}~{S})-4-[(~{E})-2-[2-(2,4-dichlorophenyl)sulfanyl-3-furyl]vinyl]-3,4~{a},8,8-tetramethyl-5,6,7,8~{a}-tetrahydro-4~{H}-naphthalen-1-one

SMILES c1cc(cc(c1Sc2c(cco2)C=CC3C(=CC(=O)C4C3(CCCC4(C)C)C)C)Cl)Cl

Canonical_SMILES CC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/c1ccoc1Sc1ccc(cc1Cl)Cl)(C)CCCC2(C)C

InChI 1/C26H28Cl2O2S/c1-16-14-21(29)23-25(2,3)11-5-12-26(23,4)19(16)8-6-17-10-13-30-24(17)31-22-9-7-18(27)15-20(22)28/h6-10,13-15,19,23H,5,11-12H2,1-4H3

InChI_3D 1S/C26H28Cl2O2S/c1-16-14-21(29)23-25(2,3)11-5-12-26(23,4)19(16)8-6-17-10-13-30-24(17)31-22-9-7-18(27)15-20(22)28/h6-10,13-15,19,23H,5,11-12H2,1-4H3/b8-6+/t19-,23-,26+/m0/s1

AuxInfo 1/0/N:23,25,26,24,16,14,2,15,1,3,18,17,5,11,4,12,6,8,19,9,13,7,20,10,22,21,30,31,27,28,29/E:(2,3)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1;s2d4;s4d7;d6;;d11;s11;s6;w14;;s16;s16;s12s15;s13;s17s19s20;s18s20;s12;s21;s22;s22;d13;s5s10;s7s10;s8;s9;s1;s2;s3;s4;s5;s11;s14;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:1.726,2.9088,0;1.9353,3.8867,0;;3.633,3.5285,0;-.3065,.9518,0;1.0015,0,0;2.4741,2.2373,0;2.885,4.1999,0;3.4314,2.5438,0;1.3133,.9518,0;.7914,-3.9787,0;.8647,-2.9757,0;1.6207,-4.5385,0;1.5883,-.8097,0;1.1805,-1.7228,0;4.3291,-3.2267,0;3.4959,-2.6599,0;4.2571,-4.2298,0;1.7673,-2.5325,0;2.5239,-4.1053,0;2.5959,-3.1022,0;3.3519,-4.6661,0;-.5859,-1.9968,0;3.4252,-3.6609,0;4.3752,-6.0857,0;2.6552,-5.3835,0;1.5475,-5.5358,0;.5008,1.5426,0;2.2648,1.2595,0;3.0899,5.1787,0;4.1755,1.8758,0;1.2505,2.7542,0;1.5632,4.2207,0;-.2944,-.4041,0;4.1078,3.6851,0;-.7821,1.1061,0;.3416,-4.1971,0;2.0856,-.7581,0;.6831,-1.7744,0;4.5339,-2.7705,0;4.8139,-3.3489,0;3.2017,-2.2556,0;3.8438,-2.3008,0;4.7545,-4.1789,0;4.3931,-4.7109,0;2.1164,-2.1746,0;2.1105,-3.824,0;-.8656,-2.4112,0;-.3062,-1.5823,0;-1.0004,-1.7171,0;3.1458,-4.0756,0;3.7046,-3.2463,0;3.8399,-3.9403,0;3.9696,-6.3781,0;4.7808,-5.7933,0;4.6676,-6.4913,0;3.0139,-5.7318,0;2.2965,-5.0351,0;2.3069,-5.7422,0;

Duplicates CHEMBL5199498

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199498.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199498.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199498.sdf

Formula	C₂₆H₂₈Cl₂O₂S
MW	475.47
InChIKey	BBSLOWIHPCFQKO-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.81
logP	8.7286
PSA	55.51
MR	131.66
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.11585
PM7_Total_Energy_ev	-4871.88341
PM7_Electronic_Energy_ev	-44721.08502
PM7_Dipole_Debye	5.10899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-1.144
PM7_COSMO_Area_square_ang	443.26
PM7_COSMO_Volue_cubic_ang	567.5
PM7_Electron_Affinity_ev	1.144
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	7.694
PM7_Global_Hardness_ev	3.847
PM7_Global_Softness_ev	0.25994281258123214
PM7_Chemical_Potential_ev	-4.991
PM7_Electronigativity_ev	4.991
PM7_Back_Donation_Energy_ev	-0.96175
PM7_Electrophilicity_ev	3.2375982583831555
OPENEYE_Name	(4~{S},4~{a}~{R},8~{a}~{S})-4-[(~{E})-2-[2-(2,4-dichlorophenyl)sulfanyl-3-furyl]vinyl]-3,4~{a},8,8-tetramethyl-5,6,7,8~{a}-tetrahydro-4~{H}-naphthalen-1-one
SMILES	c1cc(cc(c1Sc2c(cco2)C=CC3C(=CC(=O)C4C3(CCCC4(C)C)C)C)Cl)Cl
Canonical_SMILES	CC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/c1ccoc1Sc1ccc(cc1Cl)Cl)(C)CCCC2(C)C
InChI	1/C26H28Cl2O2S/c1-16-14-21(29)23-25(2,3)11-5-12-26(23,4)19(16)8-6-17-10-13-30-24(17)31-22-9-7-18(27)15-20(22)28/h6-10,13-15,19,23H,5,11-12H2,1-4H3
InChI_3D	1S/C26H28Cl2O2S/c1-16-14-21(29)23-25(2,3)11-5-12-26(23,4)19(16)8-6-17-10-13-30-24(17)31-22-9-7-18(27)15-20(22)28/h6-10,13-15,19,23H,5,11-12H2,1-4H3/b8-6+/t19-,23-,26+/m0/s1
AuxInfo	1/0/N:23,25,26,24,16,14,2,15,1,3,18,17,5,11,4,12,6,8,19,9,13,7,20,10,22,21,30,31,27,28,29/E:(2,3)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1;s2d4;s4d7;d6;;d11;s11;s6;w14;;s16;s16;s12s15;s13;s17s19s20;s18s20;s12;s21;s22;s22;d13;s5s10;s7s10;s8;s9;s1;s2;s3;s4;s5;s11;s14;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:1.726,2.9088,0;1.9353,3.8867,0;;3.633,3.5285,0;-.3065,.9518,0;1.0015,0,0;2.4741,2.2373,0;2.885,4.1999,0;3.4314,2.5438,0;1.3133,.9518,0;.7914,-3.9787,0;.8647,-2.9757,0;1.6207,-4.5385,0;1.5883,-.8097,0;1.1805,-1.7228,0;4.3291,-3.2267,0;3.4959,-2.6599,0;4.2571,-4.2298,0;1.7673,-2.5325,0;2.5239,-4.1053,0;2.5959,-3.1022,0;3.3519,-4.6661,0;-.5859,-1.9968,0;3.4252,-3.6609,0;4.3752,-6.0857,0;2.6552,-5.3835,0;1.5475,-5.5358,0;.5008,1.5426,0;2.2648,1.2595,0;3.0899,5.1787,0;4.1755,1.8758,0;1.2505,2.7542,0;1.5632,4.2207,0;-.2944,-.4041,0;4.1078,3.6851,0;-.7821,1.1061,0;.3416,-4.1971,0;2.0856,-.7581,0;.6831,-1.7744,0;4.5339,-2.7705,0;4.8139,-3.3489,0;3.2017,-2.2556,0;3.8438,-2.3008,0;4.7545,-4.1789,0;4.3931,-4.7109,0;2.1164,-2.1746,0;2.1105,-3.824,0;-.8656,-2.4112,0;-.3062,-1.5823,0;-1.0004,-1.7171,0;3.1458,-4.0756,0;3.7046,-3.2463,0;3.8399,-3.9403,0;3.9696,-6.3781,0;4.7808,-5.7933,0;4.6676,-6.4913,0;3.0139,-5.7318,0;2.2965,-5.0351,0;2.3069,-5.7422,0;
Duplicates	CHEMBL5199498
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199498.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199498.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199498.sdf