CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194108 (2536683)

Formula C₂₇H₃₂O₂S

MW 420.61

InChIKey PQBAEXNKICPIMD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

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 7.88

logP 7.7302

PSA 55.51

MR 126.606

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.08937

PM7_Total_Energy_ev -4514.96986

PM7_Electronic_Energy_ev -41205.1107

PM7_Dipole_Debye 6.75684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.27

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 441.96

PM7_COSMO_Volue_cubic_ang 536.46

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 8.27

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -4.4675

PM7_Electronigativity_ev 4.4675

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 2.6243992439184747

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

SMILES c1cc(cc(c1)Sc2c(cco2)C=CC3C(=CC(=O)C4C3(CCCC4(C)C)C)C)C

Canonical_SMILES CC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/c1ccoc1Sc1cccc(c1)C)(C)CCCC2(C)C

InChI 1/C27H32O2S/c1-18-8-6-9-21(16-18)30-25-20(12-15-29-25)10-11-22-19(2)17-23(28)24-26(3,4)13-7-14-27(22,24)5/h6,8-12,15-17,22,24H,7,13-14H2,1-5H3

InChI_3D 1S/C27H32O2S/c1-18-8-6-9-21(16-18)30-25-20(12-15-29-25)10-11-22-19(2)17-23(28)24-26(3,4)13-7-14-27(22,24)5/h6,8-12,15-17,22,24H,7,13-14H2,1-5H3/b11-10+/t22-,24-,27+/m0/s1

AuxInfo 1/0/N:23,24,26,27,25,1,16,2,3,14,15,4,18,17,6,5,11,8,12,7,9,19,13,20,10,22,21,28,29,30/E:(3,4)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4;s2d5;d3s5;d7;;d11;s11;s7;w14;;s16;s16;s12s15;s13;s17s19s20;s18s20;s8;s12;s21;s22;s22;d13;s6s10;s9s10;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;s27;s27;s27;/rC:3.639,3.5352,0;2.8948,4.2032,0;3.4286,2.5522,0;;1.732,2.9153,0;-.3065,.9518,0;1.0015,0,0;1.9424,3.8983,0;2.4741,2.2373,0;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;1.2012,4.5695,0;-.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;4.1145,3.6897,0;2.9995,4.6921,0;3.8007,2.2183,0;-.2944,-.4041,0;1.2558,2.7629,0;-.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;.8655,4.1989,0;1.5368,4.9402,0;.8306,4.9052,0;-.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 CHEMBL5194108

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194108.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194108.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194108.sdf

Formula	C₂₇H₃₂O₂S
MW	420.61
InChIKey	PQBAEXNKICPIMD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
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	7.88
logP	7.7302
PSA	55.51
MR	126.606
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.08937
PM7_Total_Energy_ev	-4514.96986
PM7_Electronic_Energy_ev	-41205.1107
PM7_Dipole_Debye	6.75684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.27
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	441.96
PM7_COSMO_Volue_cubic_ang	536.46
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	8.27
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-4.4675
PM7_Electronigativity_ev	4.4675
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	2.6243992439184747
OPENEYE_Name	(4~{S},4~{a}~{R},8~{a}~{S})-3,4~{a},8,8-tetramethyl-4-[(~{E})-2-[2-(m-tolylsulfanyl)-3-furyl]vinyl]-5,6,7,8~{a}-tetrahydro-4~{H}-naphthalen-1-one
SMILES	c1cc(cc(c1)Sc2c(cco2)C=CC3C(=CC(=O)C4C3(CCCC4(C)C)C)C)C
Canonical_SMILES	CC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/c1ccoc1Sc1cccc(c1)C)(C)CCCC2(C)C
InChI	1/C27H32O2S/c1-18-8-6-9-21(16-18)30-25-20(12-15-29-25)10-11-22-19(2)17-23(28)24-26(3,4)13-7-14-27(22,24)5/h6,8-12,15-17,22,24H,7,13-14H2,1-5H3
InChI_3D	1S/C27H32O2S/c1-18-8-6-9-21(16-18)30-25-20(12-15-29-25)10-11-22-19(2)17-23(28)24-26(3,4)13-7-14-27(22,24)5/h6,8-12,15-17,22,24H,7,13-14H2,1-5H3/b11-10+/t22-,24-,27+/m0/s1
AuxInfo	1/0/N:23,24,26,27,25,1,16,2,3,14,15,4,18,17,6,5,11,8,12,7,9,19,13,20,10,22,21,28,29,30/E:(3,4)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4;s2d5;d3s5;d7;;d11;s11;s7;w14;;s16;s16;s12s15;s13;s17s19s20;s18s20;s8;s12;s21;s22;s22;d13;s6s10;s9s10;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;s27;s27;s27;/rC:3.639,3.5352,0;2.8948,4.2032,0;3.4286,2.5522,0;;1.732,2.9153,0;-.3065,.9518,0;1.0015,0,0;1.9424,3.8983,0;2.4741,2.2373,0;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;1.2012,4.5695,0;-.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;4.1145,3.6897,0;2.9995,4.6921,0;3.8007,2.2183,0;-.2944,-.4041,0;1.2558,2.7629,0;-.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;.8655,4.1989,0;1.5368,4.9402,0;.8306,4.9052,0;-.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	CHEMBL5194108
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194108.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194108.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194108.sdf