CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100378 (400)

Formula C₂₄H₂₆O₇S

MW 458.53

InChIKey ZDRROHWAEYFVIA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.17

PSA 97.75

MR 119.89

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.12509

PM7_Total_Energy_ev -5540.38286

PM7_Electronic_Energy_ev -50157.40478

PM7_Dipole_Debye 3.78729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.387

PM7_COSMO_Area_square_ang 429.15

PM7_COSMO_Volue_cubic_ang 518.34

PM7_Electron_Affinity_ev 0.387

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 8.415

PM7_Global_Hardness_ev 4.2075

PM7_Global_Softness_ev 0.23767082590612001

PM7_Chemical_Potential_ev -4.5945

PM7_Electronigativity_ev 4.5945

PM7_Back_Donation_Energy_ev -1.051875

PM7_Electrophilicity_ev 2.5085478609625667

OPENEYE_Name (5~{S},5~{a}~{R},8~{a}~{R},9~{R})-5-ethylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-isobenzofuro[5,6-f][1,3]benzodioxol-8-one

SMILES c1c2c(cc3c1OCO3)C(C4COC(=O)C4C2c5cc(c(c(c5)OC)OC)OC)SCC

Canonical_SMILES CCS[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](c2c1cc1OCOc1c2)c1cc(OC)c(c(c1)OC)OC

InChI 1/C24H26O7S/c1-5-32-23-14-9-17-16(30-11-31-17)8-13(14)20(21-15(23)10-29-24(21)25)12-6-18(26-2)22(28-4)19(7-12)27-3/h6-9,15,20-21,23H,5,10-11H2,1-4H3

InChI_3D 1S/C24H26O7S/c1-5-32-23-14-9-17-16(30-11-31-17)8-13(14)20(21-15(23)10-29-24(21)25)12-6-18(26-2)22(28-4)19(7-12)27-3/h6-9,15,20-21,23H,5,10-11H2,1-4H3/t15-,20+,21-,23+/m0/s1

AuxInfo 1/0/N:20,21,22,23,24,3,4,1,2,14,15,7,5,6,19,8,9,10,11,16,18,12,17,13,25,29,30,31,28,26,27,32/E:(2,3)(6,7)(18,19)(26,27)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;s3;d4;d10s11;;;;s5s7;s6;s13s16;s14s17s18;;;;;s20;d13;s8s15;s9s15;s13s14;s10s21;s11s22;s12s23;s17s24;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:-2.4289,-.9912,0;-2.4204,1.0264,0;-4.9383,-3.2658,0;-6.2693,-2.1528,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.2846,-2.3277,0;-1.5555,-.4928,0;-1.5481,.5155,0;-5.5831,-4.0369,0;-6.9141,-2.9239,0;-6.5743,-3.8699,0;-5.9975,-.7992,0;-5.9974,.8422,0;;-4.162,-.9852,0;-4.162,1.0324,0;-5.0327,-.4858,0;-5.0327,.5285,0;-4.6788,3.2079,0;-4.2512,-5.1441,0;-8.5424,-3.5142,0;-6.8722,-5.5761,0;-5.4457,2.5661,0;-6.3065,-1.7503,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-5.2368,-4.975,0;-7.8987,-2.749,0;-7.2158,-4.637,0;-4.8038,1.7992,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-4.4456,-3.3511,0;-6.4404,-1.683,0;-6.4304,1.0922,0;-5.794,1.2989,0;.374,.3319,0;.3691,-.3373,0;-3.8404,-1.3681,0;-3.8393,1.4143,0;-4.6,-.2352,0;-5.4372,.2347,0;-4.9997,3.5913,0;-4.3579,2.8245,0;-4.2954,3.5288,0;-4.1666,-4.6513,0;-4.3357,-5.6369,0;-3.7584,-5.2287,0;-8.9251,-3.1924,0;-8.1598,-3.8361,0;-8.8643,-3.8969,0;-6.4026,-5.4043,0;-7.3418,-5.7479,0;-6.7004,-6.0457,0;-5.8291,2.2452,0;-5.7666,2.9495,0;

Duplicates CHEMBL100378

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100378.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100378.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100378.sdf

Formula	C₂₄H₂₆O₇S
MW	458.53
InChIKey	ZDRROHWAEYFVIA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.17
PSA	97.75
MR	119.89
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.12509
PM7_Total_Energy_ev	-5540.38286
PM7_Electronic_Energy_ev	-50157.40478
PM7_Dipole_Debye	3.78729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.387
PM7_COSMO_Area_square_ang	429.15
PM7_COSMO_Volue_cubic_ang	518.34
PM7_Electron_Affinity_ev	0.387
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	8.415
PM7_Global_Hardness_ev	4.2075
PM7_Global_Softness_ev	0.23767082590612001
PM7_Chemical_Potential_ev	-4.5945
PM7_Electronigativity_ev	4.5945
PM7_Back_Donation_Energy_ev	-1.051875
PM7_Electrophilicity_ev	2.5085478609625667
OPENEYE_Name	(5~{S},5~{a}~{R},8~{a}~{R},9~{R})-5-ethylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-isobenzofuro[5,6-f][1,3]benzodioxol-8-one
SMILES	c1c2c(cc3c1OCO3)C(C4COC(=O)C4C2c5cc(c(c(c5)OC)OC)OC)SCC
Canonical_SMILES	CCS[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](c2c1cc1OCOc1c2)c1cc(OC)c(c(c1)OC)OC
InChI	1/C24H26O7S/c1-5-32-23-14-9-17-16(30-11-31-17)8-13(14)20(21-15(23)10-29-24(21)25)12-6-18(26-2)22(28-4)19(7-12)27-3/h6-9,15,20-21,23H,5,10-11H2,1-4H3
InChI_3D	1S/C24H26O7S/c1-5-32-23-14-9-17-16(30-11-31-17)8-13(14)20(21-15(23)10-29-24(21)25)12-6-18(26-2)22(28-4)19(7-12)27-3/h6-9,15,20-21,23H,5,10-11H2,1-4H3/t15-,20+,21-,23+/m0/s1
AuxInfo	1/0/N:20,21,22,23,24,3,4,1,2,14,15,7,5,6,19,8,9,10,11,16,18,12,17,13,25,29,30,31,28,26,27,32/E:(2,3)(6,7)(18,19)(26,27)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;s3;d4;d10s11;;;;s5s7;s6;s13s16;s14s17s18;;;;;s20;d13;s8s15;s9s15;s13s14;s10s21;s11s22;s12s23;s17s24;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:-2.4289,-.9912,0;-2.4204,1.0264,0;-4.9383,-3.2658,0;-6.2693,-2.1528,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.2846,-2.3277,0;-1.5555,-.4928,0;-1.5481,.5155,0;-5.5831,-4.0369,0;-6.9141,-2.9239,0;-6.5743,-3.8699,0;-5.9975,-.7992,0;-5.9974,.8422,0;;-4.162,-.9852,0;-4.162,1.0324,0;-5.0327,-.4858,0;-5.0327,.5285,0;-4.6788,3.2079,0;-4.2512,-5.1441,0;-8.5424,-3.5142,0;-6.8722,-5.5761,0;-5.4457,2.5661,0;-6.3065,-1.7503,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-5.2368,-4.975,0;-7.8987,-2.749,0;-7.2158,-4.637,0;-4.8038,1.7992,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-4.4456,-3.3511,0;-6.4404,-1.683,0;-6.4304,1.0922,0;-5.794,1.2989,0;.374,.3319,0;.3691,-.3373,0;-3.8404,-1.3681,0;-3.8393,1.4143,0;-4.6,-.2352,0;-5.4372,.2347,0;-4.9997,3.5913,0;-4.3579,2.8245,0;-4.2954,3.5288,0;-4.1666,-4.6513,0;-4.3357,-5.6369,0;-3.7584,-5.2287,0;-8.9251,-3.1924,0;-8.1598,-3.8361,0;-8.8643,-3.8969,0;-6.4026,-5.4043,0;-7.3418,-5.7479,0;-6.7004,-6.0457,0;-5.8291,2.2452,0;-5.7666,2.9495,0;
Duplicates	CHEMBL100378
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100378.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100378.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100378.sdf