CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101540_s0 (1630)

Formula C₂₀H₂₈O₂S

MW 332.5

InChIKey FDHUZZLLTRFCDB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 4.4305

PSA 59.44

MR 96.795

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.33392

PM7_Total_Energy_ev -3602.75101

PM7_Electronic_Energy_ev -31567.28018

PM7_Dipole_Debye 4.71553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 334.25

PM7_COSMO_Volue_cubic_ang 418.72

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.3825

PM7_Electronigativity_ev 4.3825

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.2392801970385916

OPENEYE_Name (8~{R},9~{R},10~{R},13~{R},14~{S})-13-methyl-10-(methylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthrene-3,17-dione

SMILES C1=C2CCC3C4CCC(=O)C4(CCC3C2(CCC1=O)CSC)C

Canonical_SMILES CSC[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2([C@H]1CCC2=O)C

InChI 1/C20H28O2S/c1-19-9-8-17-15(16(19)5-6-18(19)22)4-3-13-11-14(21)7-10-20(13,17)12-23-2/h11,15-17H,3-10,12H2,1-2H3

InChI_3D 1S/C20H28O2S/c1-19-9-8-17-15(16(19)5-6-18(19)22)4-3-13-11-14(21)7-10-20(13,17)12-23-2/h11,15-17H,3-10,12H2,1-2H3/t15-,16+,17-,19-,20+/m1/s1

AuxInfo 1/0/N:18,19,5,8,10,7,6,11,12,9,1,20,2,3,13,14,15,4,17,16,21,22,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s4;s5;s6;s7;;s11;s8;s10s13;s11s13;s2s9s15;s4s12s14;s17;;s16;d3;d4;s19s20;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;/rC:.8679,-.4977,0;1.7371,0,0;;5.2187,3.0279,0;2.6037,-.4989,0;0,1.0056,0;6.0928,2.5162,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;5.2163,2.0206,0;1.7397,-1.9944,0;1.7371,.0056,0;-.8653,-.5013,0;5.2185,4.0279,0;1.7384,-.9944,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.2397,-1.995,0;2.2397,-1.9938,0;1.7403,-2.4944,0;2.2371,.0062,0;1.2371,.005,0;

Duplicates CHEMBL101540_s0;CHEMBL3753548

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101540_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101540_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101540_s0.sdf

Formula	C₂₀H₂₈O₂S
MW	332.5
InChIKey	FDHUZZLLTRFCDB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	4.4305
PSA	59.44
MR	96.795
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.33392
PM7_Total_Energy_ev	-3602.75101
PM7_Electronic_Energy_ev	-31567.28018
PM7_Dipole_Debye	4.71553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	334.25
PM7_COSMO_Volue_cubic_ang	418.72
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.3825
PM7_Electronigativity_ev	4.3825
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.2392801970385916
OPENEYE_Name	(8~{R},9~{R},10~{R},13~{R},14~{S})-13-methyl-10-(methylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthrene-3,17-dione
SMILES	C1=C2CCC3C4CCC(=O)C4(CCC3C2(CCC1=O)CSC)C
Canonical_SMILES	CSC[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2([C@H]1CCC2=O)C
InChI	1/C20H28O2S/c1-19-9-8-17-15(16(19)5-6-18(19)22)4-3-13-11-14(21)7-10-20(13,17)12-23-2/h11,15-17H,3-10,12H2,1-2H3
InChI_3D	1S/C20H28O2S/c1-19-9-8-17-15(16(19)5-6-18(19)22)4-3-13-11-14(21)7-10-20(13,17)12-23-2/h11,15-17H,3-10,12H2,1-2H3/t15-,16+,17-,19-,20+/m1/s1
AuxInfo	1/0/N:18,19,5,8,10,7,6,11,12,9,1,20,2,3,13,14,15,4,17,16,21,22,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s4;s5;s6;s7;;s11;s8;s10s13;s11s13;s2s9s15;s4s12s14;s17;;s16;d3;d4;s19s20;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;/rC:.8679,-.4977,0;1.7371,0,0;;5.2187,3.0279,0;2.6037,-.4989,0;0,1.0056,0;6.0928,2.5162,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;5.2163,2.0206,0;1.7397,-1.9944,0;1.7371,.0056,0;-.8653,-.5013,0;5.2185,4.0279,0;1.7384,-.9944,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.2397,-1.995,0;2.2397,-1.9938,0;1.7403,-2.4944,0;2.2371,.0062,0;1.2371,.005,0;
Duplicates	CHEMBL101540_s0;CHEMBL3753548
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101540_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101540_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101540_s0.sdf