CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186319 (2528167)

Formula C₃₁H₄₂O₁₁S

MW 622.73

InChIKey CJVMTQIMRAPDQR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 3.44

logP 3.4793

PSA 208.51

MR 162.843

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -464.65196

PM7_Total_Energy_ev -7800.36113

PM7_Electronic_Energy_ev -87097.14031

PM7_Dipole_Debye 5.23257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -0.756

PM7_COSMO_Area_square_ang 536.51

PM7_COSMO_Volue_cubic_ang 725.91

PM7_Electron_Affinity_ev 0.756

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 8.399

PM7_Global_Hardness_ev 4.1995

PM7_Global_Softness_ev 0.2381235861412073

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.049875

PM7_Electrophilicity_ev 2.9237981009644005

OPENEYE_Name [3-isopropyl-2,6-dimethyl-4-methylsulfanylcarbonyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl] 2,4-dihydroxy-6-isopropyl-3,5-dimethyl-benzoate

SMILES c1(c(c(c(c(c1O)C)O)C)C(C)C)C(=O)Oc2c(c(c(c(c2C)OC3C(C(C(C(O3)CO)O)O)O)C(=O)SC)C(C)C)C

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(C)c(OC(=O)c3c(O)c(C)c(c(c3C(C)C)C)O)c(c(c2C(=O)SC)C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C31H42O11S/c1-11(2)18-13(5)22(33)15(7)23(34)20(18)29(38)41-27-14(6)19(12(3)4)21(30(39)43-9)28(16(27)8)42-31-26(37)25(36)24(35)17(10-32)40-31/h11-12,17,24-26,31-37H,10H2,1-9H3

InChI_3D 1S/C31H42O11S/c1-11(2)18-13(5)22(33)15(7)23(34)20(18)29(38)41-27-14(6)19(12(3)4)21(30(39)43-9)28(16(27)8)42-31-26(37)25(36)24(35)17(10-32)40-31/h11-12,17,24-26,31-37H,10H2,1-9H3/t17-,24-,25+,26-,31+/m1/s1

AuxInfo 1/0/N:24,25,26,27,20,21,22,23,28,29,30,31,5,6,7,8,18,3,4,1,2,11,9,16,15,17,12,10,13,14,19,40,36,35,38,37,39,32,33,34,41,42,43/E:(1,2)(3,4)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;;s1d7;s2d8;d5s7;d6s8;s1;s2;;s15;s15;s16;s17;s5;s6;s7;s8;;;;;;s18;s3s24s25;s4s26s27;d13;d14;s18s19;s9;s11;s15;s16;s17;s29;s12s13;s10s19;s14s28;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s31;s35;s36;s37;s38;s39;s40;/rC:-4.1538,4.8193,0;.438,4.7249,0;-4.7903,5.5906,0;-.1985,5.4963,0;-5.7811,5.4214,0;-1.1893,5.3271,0;-5.4891,3.7112,0;-.8972,3.6168,0;-4.4982,3.8804,0;.0936,3.786,0;-6.1355,4.4808,0;-1.5437,4.3865,0;-3.1681,4.9876,0;2.163,5.0195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.4175,6.1928,0;-1.8257,6.0984,0;-6.0916,2.0682,0;-1.2415,2.678,0;-3.5045,6.1795,0;-4.0934,7.4653,0;1.0873,6.0852,0;.4984,7.3709,0;3.7874,4.4184,0;-2.5903,1.1954,0;-4.4418,6.528,0;.15,6.4336,0;-2.821,5.9255,0;2.5101,5.9573,0;0,2.0104,0;-3.8584,3.1118,0;-7.1213,4.3125,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-2.5295,4.2181,0;1.2132,2.441,0;2.8017,4.25,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-6.0318,6.511,0;-6.8032,5.8746,0;-6.7357,6.5785,0;-1.44,6.4166,0;-2.2114,5.7802,0;-2.1439,6.4841,0;-6.561,2.2403,0;-5.6222,1.896,0;-6.2637,1.5988,0;-.7721,2.5058,0;-1.711,2.8501,0;-1.4137,2.2085,0;-3.3303,6.6482,0;-3.0358,6.0053,0;-3.6787,5.7109,0;-3.6247,7.2911,0;-4.5621,7.6395,0;-3.9192,7.934,0;.9131,5.6165,0;1.2615,6.5538,0;1.556,5.911,0;.9671,7.1967,0;.0297,7.5452,0;.6726,7.8396,0;3.8716,3.9255,0;3.7032,4.9112,0;4.2803,4.5025,0;-2.5025,.7032,0;-2.6781,1.6877,0;-4.9105,6.7022,0;-.3187,6.6078,0;-4.0313,2.6427,0;-7.4406,4.6972,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates CHEMBL5186319

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186319.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186319.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186319.sdf

Formula	C₃₁H₄₂O₁₁S
MW	622.73
InChIKey	CJVMTQIMRAPDQR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	3.44
logP	3.4793
PSA	208.51
MR	162.843
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-464.65196
PM7_Total_Energy_ev	-7800.36113
PM7_Electronic_Energy_ev	-87097.14031
PM7_Dipole_Debye	5.23257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-0.756
PM7_COSMO_Area_square_ang	536.51
PM7_COSMO_Volue_cubic_ang	725.91
PM7_Electron_Affinity_ev	0.756
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	8.399
PM7_Global_Hardness_ev	4.1995
PM7_Global_Softness_ev	0.2381235861412073
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.049875
PM7_Electrophilicity_ev	2.9237981009644005
OPENEYE_Name	[3-isopropyl-2,6-dimethyl-4-methylsulfanylcarbonyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl] 2,4-dihydroxy-6-isopropyl-3,5-dimethyl-benzoate
SMILES	c1(c(c(c(c(c1O)C)O)C)C(C)C)C(=O)Oc2c(c(c(c(c2C)OC3C(C(C(C(O3)CO)O)O)O)C(=O)SC)C(C)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(C)c(OC(=O)c3c(O)c(C)c(c(c3C(C)C)C)O)c(c(c2C(=O)SC)C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C31H42O11S/c1-11(2)18-13(5)22(33)15(7)23(34)20(18)29(38)41-27-14(6)19(12(3)4)21(30(39)43-9)28(16(27)8)42-31-26(37)25(36)24(35)17(10-32)40-31/h11-12,17,24-26,31-37H,10H2,1-9H3
InChI_3D	1S/C31H42O11S/c1-11(2)18-13(5)22(33)15(7)23(34)20(18)29(38)41-27-14(6)19(12(3)4)21(30(39)43-9)28(16(27)8)42-31-26(37)25(36)24(35)17(10-32)40-31/h11-12,17,24-26,31-37H,10H2,1-9H3/t17-,24-,25+,26-,31+/m1/s1
AuxInfo	1/0/N:24,25,26,27,20,21,22,23,28,29,30,31,5,6,7,8,18,3,4,1,2,11,9,16,15,17,12,10,13,14,19,40,36,35,38,37,39,32,33,34,41,42,43/E:(1,2)(3,4)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;;s1d7;s2d8;d5s7;d6s8;s1;s2;;s15;s15;s16;s17;s5;s6;s7;s8;;;;;;s18;s3s24s25;s4s26s27;d13;d14;s18s19;s9;s11;s15;s16;s17;s29;s12s13;s10s19;s14s28;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s31;s35;s36;s37;s38;s39;s40;/rC:-4.1538,4.8193,0;.438,4.7249,0;-4.7903,5.5906,0;-.1985,5.4963,0;-5.7811,5.4214,0;-1.1893,5.3271,0;-5.4891,3.7112,0;-.8972,3.6168,0;-4.4982,3.8804,0;.0936,3.786,0;-6.1355,4.4808,0;-1.5437,4.3865,0;-3.1681,4.9876,0;2.163,5.0195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.4175,6.1928,0;-1.8257,6.0984,0;-6.0916,2.0682,0;-1.2415,2.678,0;-3.5045,6.1795,0;-4.0934,7.4653,0;1.0873,6.0852,0;.4984,7.3709,0;3.7874,4.4184,0;-2.5903,1.1954,0;-4.4418,6.528,0;.15,6.4336,0;-2.821,5.9255,0;2.5101,5.9573,0;0,2.0104,0;-3.8584,3.1118,0;-7.1213,4.3125,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-2.5295,4.2181,0;1.2132,2.441,0;2.8017,4.25,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-6.0318,6.511,0;-6.8032,5.8746,0;-6.7357,6.5785,0;-1.44,6.4166,0;-2.2114,5.7802,0;-2.1439,6.4841,0;-6.561,2.2403,0;-5.6222,1.896,0;-6.2637,1.5988,0;-.7721,2.5058,0;-1.711,2.8501,0;-1.4137,2.2085,0;-3.3303,6.6482,0;-3.0358,6.0053,0;-3.6787,5.7109,0;-3.6247,7.2911,0;-4.5621,7.6395,0;-3.9192,7.934,0;.9131,5.6165,0;1.2615,6.5538,0;1.556,5.911,0;.9671,7.1967,0;.0297,7.5452,0;.6726,7.8396,0;3.8716,3.9255,0;3.7032,4.9112,0;4.2803,4.5025,0;-2.5025,.7032,0;-2.6781,1.6877,0;-4.9105,6.7022,0;-.3187,6.6078,0;-4.0313,2.6427,0;-7.4406,4.6972,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	CHEMBL5186319
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186319.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186319.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186319.sdf