CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191899 (2534237)

Formula C₂₅H₂₉Cl₃O₆

MW 531.86

InChIKey HIERVQFIXYRVKY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.86

logP 5.0168

PSA 93.06

MR 130.53

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.75177

PM7_Total_Energy_ev -6036.02747

PM7_Electronic_Energy_ev -58777.41977

PM7_Dipole_Debye 3.9378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 438.51

PM7_COSMO_Volue_cubic_ang 574.13

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -5.2815

PM7_Electronigativity_ev 5.2815

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 3.286702279957582

OPENEYE_Name (1~{S},6~{R},14~{R},15~{S},17~{R},22~{S})-11,20,20-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-3(12),4(9),10-triene-8,19-dione

SMILES c12c(c3c(c(c1O)Cl)OC4(C(C3)C5(CC(C(=O)C(C5CC4O)(C)C)(Cl)Cl)C)C)CC(OC2=O)C

Canonical_SMILES C[C@H]1OC(=O)c2c(C1)c1C[C@@H]3[C@](Oc1c(c2O)Cl)(C)[C@@H](O)C[C@@H]1[C@]3(C)CC(Cl)(Cl)C(=O)C1(C)C

InChI 1/C25H29Cl3O6/c1-10-6-11-12-7-14-23(4)9-25(27,28)21(32)22(2,3)13(23)8-15(29)24(14,5)34-19(12)17(26)18(30)16(11)20(31)33-10/h10,13-15,29-30H,6-9H2,1-5H3

InChI_3D 1S/C25H29Cl3O6/c1-10-6-11-12-7-14-23(4)9-25(27,28)21(32)22(2,3)13(23)8-15(29)24(14,5)34-19(12)17(26)18(30)16(11)20(31)33-10/h10,13-15,29-30H,6-9H2,1-5H3/t10-,13+,14+,15+,23+,24-/m1/s1

AuxInfo 1/0/N:21,22,23,24,25,9,10,11,12,16,2,3,14,13,15,1,6,5,4,7,8,17,19,20,18,32,33,34,31,30,26,27,29,28/E:(2,3)(27,28)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;s1;;s2;s3;;;s10;s11;s11;s9;s8s14;s8s12;s12s13s14;s13s15;s16;s17;s17;s19;s20;d7;d8;s4s20;s7s16;s5;s15;s6;s18;s18;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;s31;/rC:6.1152,-1.477,0;5.2378,-.9861,0;4.3734,-1.4987,0;4.3819,-2.5093,0;6.13,-2.4915,0;5.2599,-3.0048,0;6.9765,-.9628,0;;5.2211,.0138,0;3.4972,-1.0056,0;.8807,-2.5368,0;1.752,.0044,0;2.6322,-1.5152,0;.8776,-1.5243,0;1.7609,-3.0414,0;6.0788,.5308,0;-.0015,-1.0157,0;.8737,.5068,0;1.7555,-1.0151,0;2.6378,-2.5245,0;6.7073,1.3086,0;-.3445,-1.955,0;-1.7245,-.7096,0;.8881,-.5175,0;3.5008,-2.0193,0;7.8497,-1.4501,0;-.8662,.4998,0;3.5133,-3.0223,0;6.9619,.0422,0;7.002,-2.9811,0;2.4091,-3.8029,0;5.2695,-4.0048,0;.2289,1.2711,0;1.5139,1.275,0;4.7303,-.0816,0;5.0416,.4805,0;3.1722,-.6257,0;3.8146,-.6193,0;.7111,-3.0072,0;.388,-2.4515,0;1.9212,.4749,0;2.2447,-.0806,0;2.2005,-1.7675,0;1.3112,-1.7732,0;1.4414,-3.426,0;5.7503,.9078,0;6.3185,1.6228,0;7.0962,.9943,0;7.0216,1.6975,0;.1251,-2.1265,0;-.8142,-1.7835,0;-.5161,-2.4247,0;-1.812,-1.2019,0;-2.2168,-.6221,0;-1.6371,-.2173,0;1.1369,-.0838,0;.6393,-.9511,0;.4544,-.2686,0;3.2481,-1.5878,0;3.7534,-2.4507,0;3.9323,-1.7666,0;7.4319,-2.7259,0;2.2414,-4.2739,0;

Duplicates CHEMBL5191899

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191899.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191899.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191899.sdf

Formula	C₂₅H₂₉Cl₃O₆
MW	531.86
InChIKey	HIERVQFIXYRVKY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.86
logP	5.0168
PSA	93.06
MR	130.53
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.75177
PM7_Total_Energy_ev	-6036.02747
PM7_Electronic_Energy_ev	-58777.41977
PM7_Dipole_Debye	3.9378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	438.51
PM7_COSMO_Volue_cubic_ang	574.13
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-5.2815
PM7_Electronigativity_ev	5.2815
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	3.286702279957582
OPENEYE_Name	(1~{S},6~{R},14~{R},15~{S},17~{R},22~{S})-11,20,20-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-3(12),4(9),10-triene-8,19-dione
SMILES	c12c(c3c(c(c1O)Cl)OC4(C(C3)C5(CC(C(=O)C(C5CC4O)(C)C)(Cl)Cl)C)C)CC(OC2=O)C
Canonical_SMILES	C[C@H]1OC(=O)c2c(C1)c1C[C@@H]3[C@](Oc1c(c2O)Cl)(C)[C@@H](O)C[C@@H]1[C@]3(C)CC(Cl)(Cl)C(=O)C1(C)C
InChI	1/C25H29Cl3O6/c1-10-6-11-12-7-14-23(4)9-25(27,28)21(32)22(2,3)13(23)8-15(29)24(14,5)34-19(12)17(26)18(30)16(11)20(31)33-10/h10,13-15,29-30H,6-9H2,1-5H3
InChI_3D	1S/C25H29Cl3O6/c1-10-6-11-12-7-14-23(4)9-25(27,28)21(32)22(2,3)13(23)8-15(29)24(14,5)34-19(12)17(26)18(30)16(11)20(31)33-10/h10,13-15,29-30H,6-9H2,1-5H3/t10-,13+,14+,15+,23+,24-/m1/s1
AuxInfo	1/0/N:21,22,23,24,25,9,10,11,12,16,2,3,14,13,15,1,6,5,4,7,8,17,19,20,18,32,33,34,31,30,26,27,29,28/E:(2,3)(27,28)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;s1;;s2;s3;;;s10;s11;s11;s9;s8s14;s8s12;s12s13s14;s13s15;s16;s17;s17;s19;s20;d7;d8;s4s20;s7s16;s5;s15;s6;s18;s18;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;s31;/rC:6.1152,-1.477,0;5.2378,-.9861,0;4.3734,-1.4987,0;4.3819,-2.5093,0;6.13,-2.4915,0;5.2599,-3.0048,0;6.9765,-.9628,0;;5.2211,.0138,0;3.4972,-1.0056,0;.8807,-2.5368,0;1.752,.0044,0;2.6322,-1.5152,0;.8776,-1.5243,0;1.7609,-3.0414,0;6.0788,.5308,0;-.0015,-1.0157,0;.8737,.5068,0;1.7555,-1.0151,0;2.6378,-2.5245,0;6.7073,1.3086,0;-.3445,-1.955,0;-1.7245,-.7096,0;.8881,-.5175,0;3.5008,-2.0193,0;7.8497,-1.4501,0;-.8662,.4998,0;3.5133,-3.0223,0;6.9619,.0422,0;7.002,-2.9811,0;2.4091,-3.8029,0;5.2695,-4.0048,0;.2289,1.2711,0;1.5139,1.275,0;4.7303,-.0816,0;5.0416,.4805,0;3.1722,-.6257,0;3.8146,-.6193,0;.7111,-3.0072,0;.388,-2.4515,0;1.9212,.4749,0;2.2447,-.0806,0;2.2005,-1.7675,0;1.3112,-1.7732,0;1.4414,-3.426,0;5.7503,.9078,0;6.3185,1.6228,0;7.0962,.9943,0;7.0216,1.6975,0;.1251,-2.1265,0;-.8142,-1.7835,0;-.5161,-2.4247,0;-1.812,-1.2019,0;-2.2168,-.6221,0;-1.6371,-.2173,0;1.1369,-.0838,0;.6393,-.9511,0;.4544,-.2686,0;3.2481,-1.5878,0;3.7534,-2.4507,0;3.9323,-1.7666,0;7.4319,-2.7259,0;2.2414,-4.2739,0;
Duplicates	CHEMBL5191899
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191899.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191899.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191899.sdf