CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194393 (2537005)

Formula C₂₆H₂₉BrO₂S

MW 485.48

InChIKey LEIDVKQQAJLOIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

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 8.38

logP 8.1843

PSA 55.51

MR 129.34

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.42763

PM7_Total_Energy_ev -4573.75053

PM7_Electronic_Energy_ev -40922.20424

PM7_Dipole_Debye 4.25105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.432

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 447.96

PM7_COSMO_Volue_cubic_ang 546.01

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 8.432

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 2.993590667474095

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

SMILES c1cc(ccc1Sc2c(cco2)C=CC3C(=CC(=O)C4C3(CCCC4(C)C)C)C)Br

Canonical_SMILES CC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/c1ccoc1Sc1ccc(cc1)Br)(C)CCCC2(C)C

InChI 1/C26H29BrO2S/c1-17-16-22(28)23-25(2,3)13-5-14-26(23,4)21(17)11-6-18-12-15-29-24(18)30-20-9-7-19(27)8-10-20/h6-12,15-16,21,23H,5,13-14H2,1-4H3

InChI_3D 1S/C26H29BrO2S/c1-17-16-22(28)23-25(2,3)13-5-14-26(23,4)21(17)11-6-18-12-15-29-24(18)30-20-9-7-19(27)8-10-20/h6-12,15-16,21,23H,5,13-14H2,1-4H3/b11-6+/t21-,23-,26+/m0/s1

AuxInfo 1/0/N:23,25,26,24,16,14,3,4,1,2,15,5,18,17,6,11,12,7,9,8,19,13,20,10,22,21,30,27,28,29/E:(2,3)(7,8)(9,10)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;;d11;s11;s7;w14;;s16;s16;s12s15;s13;s17s19s20;s18s20;s12;s21;s22;s22;d13;s6s10;s8s10;s9;s1;s2;s3;s4;s5;s6;s11;s14;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:3.4265,2.5423,0;1.7299,2.9054,0;3.6369,3.5252,0;1.9403,3.8883,0;;-.3065,.9518,0;1.0015,0,0;2.4741,2.2373,0;2.8948,4.2032,0;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;3.1041,5.1811,0;3.7971,2.2066,0;1.2544,2.7508,0;4.113,3.6776,0;1.5682,4.2223,0;-.2944,-.4041,0;-.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 CHEMBL5194393

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194393.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194393.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194393.sdf

Formula	C₂₆H₂₉BrO₂S
MW	485.48
InChIKey	LEIDVKQQAJLOIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
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	8.38
logP	8.1843
PSA	55.51
MR	129.34
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.42763
PM7_Total_Energy_ev	-4573.75053
PM7_Electronic_Energy_ev	-40922.20424
PM7_Dipole_Debye	4.25105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.432
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	447.96
PM7_COSMO_Volue_cubic_ang	546.01
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	8.432
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	2.993590667474095
OPENEYE_Name	(4~{S},4~{a}~{R},8~{a}~{S})-4-[(~{E})-2-[2-(4-bromophenyl)sulfanyl-3-furyl]vinyl]-3,4~{a},8,8-tetramethyl-5,6,7,8~{a}-tetrahydro-4~{H}-naphthalen-1-one
SMILES	c1cc(ccc1Sc2c(cco2)C=CC3C(=CC(=O)C4C3(CCCC4(C)C)C)C)Br
Canonical_SMILES	CC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/c1ccoc1Sc1ccc(cc1)Br)(C)CCCC2(C)C
InChI	1/C26H29BrO2S/c1-17-16-22(28)23-25(2,3)13-5-14-26(23,4)21(17)11-6-18-12-15-29-24(18)30-20-9-7-19(27)8-10-20/h6-12,15-16,21,23H,5,13-14H2,1-4H3
InChI_3D	1S/C26H29BrO2S/c1-17-16-22(28)23-25(2,3)13-5-14-26(23,4)21(17)11-6-18-12-15-29-24(18)30-20-9-7-19(27)8-10-20/h6-12,15-16,21,23H,5,13-14H2,1-4H3/b11-6+/t21-,23-,26+/m0/s1
AuxInfo	1/0/N:23,25,26,24,16,14,3,4,1,2,15,5,18,17,6,11,12,7,9,8,19,13,20,10,22,21,30,27,28,29/E:(2,3)(7,8)(9,10)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;;d11;s11;s7;w14;;s16;s16;s12s15;s13;s17s19s20;s18s20;s12;s21;s22;s22;d13;s6s10;s8s10;s9;s1;s2;s3;s4;s5;s6;s11;s14;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:3.4265,2.5423,0;1.7299,2.9054,0;3.6369,3.5252,0;1.9403,3.8883,0;;-.3065,.9518,0;1.0015,0,0;2.4741,2.2373,0;2.8948,4.2032,0;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;3.1041,5.1811,0;3.7971,2.2066,0;1.2544,2.7508,0;4.113,3.6776,0;1.5682,4.2223,0;-.2944,-.4041,0;-.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	CHEMBL5194393
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194393.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194393.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194393.sdf