CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111345 (12345)

Formula C₁₉H₂₄O₂S₂

MW 348.52

InChIKey VJHJNJPPFIIKQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 5.4817

PSA 80.06

MR 101.363

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.1393

PM7_Total_Energy_ev -3602.54016

PM7_Electronic_Energy_ev -29664.55173

PM7_Dipole_Debye 0.62391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -0.331

PM7_COSMO_Area_square_ang 350.69

PM7_COSMO_Volue_cubic_ang 414.18

PM7_Electron_Affinity_ev 0.331

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -4.502

PM7_Electronigativity_ev 4.502

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 2.4296336609925677

OPENEYE_Name (6~{a}~{R},10~{a}~{R})-3-(1,3-dithiolan-2-yl)-6,6,9-trimethyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromen-1-ol

SMILES c1c(cc(c2c1OC(C3C2CC(=CC3)C)(C)C)O)C4SCCS4

Canonical_SMILES CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C1SCCS1

InChI 1/C19H24O2S2/c1-11-4-5-14-13(8-11)17-15(20)9-12(18-22-6-7-23-18)10-16(17)21-19(14,2)3/h4,9-10,13-14,18,20H,5-8H2,1-3H3

InChI_3D 1S/C19H24O2S2/c1-11-4-5-14-13(8-11)17-15(20)9-12(18-22-6-7-23-18)10-16(17)21-19(14,2)3/h4,9-10,13-14,18,20H,5-8H2,1-3H3/t13-,14-/m1/s1

AuxInfo 1/0/N:17,18,19,7,9,11,12,10,2,1,8,3,13,15,6,5,4,14,16,21,20,22,23/E:(2,3)(6,7)(22,23)/rA:47cCCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;d7;s7;s8;;s11;s4s10;s3;s9s13;s15;s8;s16;s16;s5s16;s6;s11s14;s12s14;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:.5098,.866,0;.4981,-.8737,0;;2.0078,-.0133,0;1.5098,.8605,0;1.5058,-.8814,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;3.5212,-.8973,0;-2.4769,.677,0;-1.8014,1.4144,0;3.0202,-.024,0;-1,.007,0;3.5288,.8513,0;3.0288,1.7326,0;5.0292,-1.771,0;2.7303,3.4569,0;4.6764,2.3224,0;2.0203,1.7335,0;2.0022,-1.7495,0;-1.9814,-.1932,0;-.8887,1.0052,0;.2628,1.3007,0;.2453,-1.3051,0;5.5414,-.0294,0;4.4516,1.3458,0;5.0086,1.0233,0;3.6058,-1.3901,0;3.0507,-1.0666,0;-2.8834,.3859,0;-2.8086,1.0511,0;-2.204,1.7109,0;-1.5495,1.8462,0;2.7731,.4107,0;-.9515,-.4907,0;3.7786,.4182,0;5.4633,-1.5228,0;4.5952,-2.0192,0;5.2774,-2.205,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.5079,2.7931,0;4.8449,1.8516,0;5.1472,2.4909,0;1.7504,-2.1815,0;

Duplicates CHEMBL111345

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111345.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111345.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111345.sdf

Formula	C₁₉H₂₄O₂S₂
MW	348.52
InChIKey	VJHJNJPPFIIKQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	5.4817
PSA	80.06
MR	101.363
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.1393
PM7_Total_Energy_ev	-3602.54016
PM7_Electronic_Energy_ev	-29664.55173
PM7_Dipole_Debye	0.62391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-0.331
PM7_COSMO_Area_square_ang	350.69
PM7_COSMO_Volue_cubic_ang	414.18
PM7_Electron_Affinity_ev	0.331
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-4.502
PM7_Electronigativity_ev	4.502
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	2.4296336609925677
OPENEYE_Name	(6~{a}~{R},10~{a}~{R})-3-(1,3-dithiolan-2-yl)-6,6,9-trimethyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromen-1-ol
SMILES	c1c(cc(c2c1OC(C3C2CC(=CC3)C)(C)C)O)C4SCCS4
Canonical_SMILES	CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C1SCCS1
InChI	1/C19H24O2S2/c1-11-4-5-14-13(8-11)17-15(20)9-12(18-22-6-7-23-18)10-16(17)21-19(14,2)3/h4,9-10,13-14,18,20H,5-8H2,1-3H3
InChI_3D	1S/C19H24O2S2/c1-11-4-5-14-13(8-11)17-15(20)9-12(18-22-6-7-23-18)10-16(17)21-19(14,2)3/h4,9-10,13-14,18,20H,5-8H2,1-3H3/t13-,14-/m1/s1
AuxInfo	1/0/N:17,18,19,7,9,11,12,10,2,1,8,3,13,15,6,5,4,14,16,21,20,22,23/E:(2,3)(6,7)(22,23)/rA:47cCCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;d7;s7;s8;;s11;s4s10;s3;s9s13;s15;s8;s16;s16;s5s16;s6;s11s14;s12s14;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:.5098,.866,0;.4981,-.8737,0;;2.0078,-.0133,0;1.5098,.8605,0;1.5058,-.8814,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;3.5212,-.8973,0;-2.4769,.677,0;-1.8014,1.4144,0;3.0202,-.024,0;-1,.007,0;3.5288,.8513,0;3.0288,1.7326,0;5.0292,-1.771,0;2.7303,3.4569,0;4.6764,2.3224,0;2.0203,1.7335,0;2.0022,-1.7495,0;-1.9814,-.1932,0;-.8887,1.0052,0;.2628,1.3007,0;.2453,-1.3051,0;5.5414,-.0294,0;4.4516,1.3458,0;5.0086,1.0233,0;3.6058,-1.3901,0;3.0507,-1.0666,0;-2.8834,.3859,0;-2.8086,1.0511,0;-2.204,1.7109,0;-1.5495,1.8462,0;2.7731,.4107,0;-.9515,-.4907,0;3.7786,.4182,0;5.4633,-1.5228,0;4.5952,-2.0192,0;5.2774,-2.205,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.5079,2.7931,0;4.8449,1.8516,0;5.1472,2.4909,0;1.7504,-2.1815,0;
Duplicates	CHEMBL111345
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111345.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111345.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111345.sdf