CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196426 (2539216)

Formula C₃₀H₃₂O₂S

MW 456.64

InChIKey YXJLDRFIJASXQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 69

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 8.63

logP 8.575

PSA 55.51

MR 139.146

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.18752

PM7_Total_Energy_ev -4882.99537

PM7_Electronic_Energy_ev -49517.35058

PM7_Dipole_Debye 3.29038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 428.94

PM7_COSMO_Volue_cubic_ang 586.26

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 3.1376268

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

SMILES c1ccc2cc(ccc2c1)Sc3c(cco3)C=CC4C(=CC(=O)C5C4(CCCC5(C)C)C)C

Canonical_SMILES CC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/c1ccoc1Sc1ccc3c(c1)cccc3)(C)CCCC2(C)C

InChI 1/C30H32O2S/c1-20-18-26(31)27-29(2,3)15-7-16-30(27,4)25(20)13-11-22-14-17-32-28(22)33-24-12-10-21-8-5-6-9-23(21)19-24/h5-6,8-14,17-19,25,27H,7,15-16H2,1-4H3

InChI_3D 1S/C30H32O2S/c1-20-18-26(31)27-29(2,3)15-7-16-30(27,4)25(20)13-11-22-14-17-32-28(22)33-24-12-10-21-8-5-6-9-23(21)19-24/h5-6,8-14,17-19,25,27H,7,15-16H2,1-4H3/b13-11+/t25-,27-,30+/m0/s1

AuxInfo 1/0/N:27,29,30,28,1,2,20,3,4,5,18,6,19,7,22,21,9,15,8,16,10,12,11,13,23,17,24,14,26,25,31,32,33/E:(2,3)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;d3s5;d4s8s10;s7;s6d8;d12;;d15;s15;s12;w18;;s20;s20;s16s19;s17;s21s23s24;s22s24;s16;s25;s26;s26;d17;s9s14;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s18;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:4.0547,5.4904,0;4.801,4.8162,0;3.1035,5.1801,0;4.596,3.8318,0;1.939,3.8928,0;1.7269,2.9106,0;;3.4332,2.5464,0;-.3065,.9518,0;2.8902,4.2015,0;3.6373,3.5282,0;1.0015,0,0;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;-.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;4.1588,5.9795,0;5.2763,4.9713,0;2.7326,5.5154,0;4.967,3.4966,0;1.568,4.228,0;1.2511,2.7569,0;-.2944,-.4041,0;3.8051,2.2122,0;-.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 CHEMBL5196426

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196426.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196426.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196426.sdf

Formula	C₃₀H₃₂O₂S
MW	456.64
InChIKey	YXJLDRFIJASXQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	69
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	8.63
logP	8.575
PSA	55.51
MR	139.146
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.18752
PM7_Total_Energy_ev	-4882.99537
PM7_Electronic_Energy_ev	-49517.35058
PM7_Dipole_Debye	3.29038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	428.94
PM7_COSMO_Volue_cubic_ang	586.26
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	3.1376268
OPENEYE_Name	(4~{S},4~{a}~{R},8~{a}~{S})-3,4~{a},8,8-tetramethyl-4-[(~{E})-2-[2-(2-naphthylsulfanyl)-3-furyl]vinyl]-5,6,7,8~{a}-tetrahydro-4~{H}-naphthalen-1-one
SMILES	c1ccc2cc(ccc2c1)Sc3c(cco3)C=CC4C(=CC(=O)C5C4(CCCC5(C)C)C)C
Canonical_SMILES	CC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/c1ccoc1Sc1ccc3c(c1)cccc3)(C)CCCC2(C)C
InChI	1/C30H32O2S/c1-20-18-26(31)27-29(2,3)15-7-16-30(27,4)25(20)13-11-22-14-17-32-28(22)33-24-12-10-21-8-5-6-9-23(21)19-24/h5-6,8-14,17-19,25,27H,7,15-16H2,1-4H3
InChI_3D	1S/C30H32O2S/c1-20-18-26(31)27-29(2,3)15-7-16-30(27,4)25(20)13-11-22-14-17-32-28(22)33-24-12-10-21-8-5-6-9-23(21)19-24/h5-6,8-14,17-19,25,27H,7,15-16H2,1-4H3/b13-11+/t25-,27-,30+/m0/s1
AuxInfo	1/0/N:27,29,30,28,1,2,20,3,4,5,18,6,19,7,22,21,9,15,8,16,10,12,11,13,23,17,24,14,26,25,31,32,33/E:(2,3)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;d3s5;d4s8s10;s7;s6d8;d12;;d15;s15;s12;w18;;s20;s20;s16s19;s17;s21s23s24;s22s24;s16;s25;s26;s26;d17;s9s14;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s18;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:4.0547,5.4904,0;4.801,4.8162,0;3.1035,5.1801,0;4.596,3.8318,0;1.939,3.8928,0;1.7269,2.9106,0;;3.4332,2.5464,0;-.3065,.9518,0;2.8902,4.2015,0;3.6373,3.5282,0;1.0015,0,0;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;-.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;4.1588,5.9795,0;5.2763,4.9713,0;2.7326,5.5154,0;4.967,3.4966,0;1.568,4.228,0;1.2511,2.7569,0;-.2944,-.4041,0;3.8051,2.2122,0;-.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	CHEMBL5196426
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196426.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196426.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196426.sdf