CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109417_s0 (10118)

Formula C₂₃H₂₈Cl₂O₅

MW 455.38

InChIKey YNNURTVKPVJVEI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.7363

PSA 80.67

MR 115.266

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.04137

PM7_Total_Energy_ev -5213.67733

PM7_Electronic_Energy_ev -48268.40268

PM7_Dipole_Debye 9.2197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.846

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 395.56

PM7_COSMO_Volue_cubic_ang 516.64

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 9.846

PM7_Energy_Gap_ev 9.275

PM7_Global_Hardness_ev 4.6375

PM7_Global_Softness_ev 0.215633423180593

PM7_Chemical_Potential_ev -5.2085

PM7_Electronigativity_ev 5.2085

PM7_Back_Donation_Energy_ev -1.159375

PM7_Electrophilicity_ev 2.924902668463612

OPENEYE_Name [2-[(8~{R},9~{R},10~{S},11~{S},13~{S},14~{R},17~{R})-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate

SMILES C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CCC4(C(=O)COC(=O)C)O)C)Cl)Cl)C

Canonical_SMILES CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](Cl)[C@]1([C@@H]2CCC2=CC(=O)C=C[C@]12C)Cl

InChI 1/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3

InChI_3D 1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18+,20+,21+,22+,23+/m1/s1

AuxInfo 1/0/N:20,21,22,8,9,1,10,3,11,2,12,23,7,4,5,14,13,15,6,16,18,17,19,29,30,26,24,25,27,28/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;s10;;s9;s10s13;s12;s3s4;s6s11;s12s14s17;s13s15s16;s7;s16;s18;s6;d5;d6;d7;s17;s7s23;s15;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;5.8629,3.7927,0;5.8267,6.4382,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;5.4865,7.3786,0;.8686,.5076,0;5.2163,2.0206,0;5.5227,4.7331,0;-.8653,-.5013,0;6.8474,3.6172,0;6.8112,6.2627,0;4.0908,4.366,0;5.1825,5.6734,0;2.2547,3.4593,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1045,2.4317,0;5.0163,7.2084,0;5.9566,7.5487,0;5.3164,7.8487,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.9929,4.9032,0;5.0525,4.5629,0;4.2608,4.8362,0;

Duplicates CHEMBL109417_s0;CHEMBL1385514

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109417_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109417_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109417_s0.sdf

Formula	C₂₃H₂₈Cl₂O₅
MW	455.38
InChIKey	YNNURTVKPVJVEI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.7363
PSA	80.67
MR	115.266
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.04137
PM7_Total_Energy_ev	-5213.67733
PM7_Electronic_Energy_ev	-48268.40268
PM7_Dipole_Debye	9.2197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.846
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	395.56
PM7_COSMO_Volue_cubic_ang	516.64
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	9.846
PM7_Energy_Gap_ev	9.275
PM7_Global_Hardness_ev	4.6375
PM7_Global_Softness_ev	0.215633423180593
PM7_Chemical_Potential_ev	-5.2085
PM7_Electronigativity_ev	5.2085
PM7_Back_Donation_Energy_ev	-1.159375
PM7_Electrophilicity_ev	2.924902668463612
OPENEYE_Name	[2-[(8~{R},9~{R},10~{S},11~{S},13~{S},14~{R},17~{R})-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
SMILES	C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CCC4(C(=O)COC(=O)C)O)C)Cl)Cl)C
Canonical_SMILES	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](Cl)[C@]1([C@@H]2CCC2=CC(=O)C=C[C@]12C)Cl
InChI	1/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3
InChI_3D	1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18+,20+,21+,22+,23+/m1/s1
AuxInfo	1/0/N:20,21,22,8,9,1,10,3,11,2,12,23,7,4,5,14,13,15,6,16,18,17,19,29,30,26,24,25,27,28/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;s10;;s9;s10s13;s12;s3s4;s6s11;s12s14s17;s13s15s16;s7;s16;s18;s6;d5;d6;d7;s17;s7s23;s15;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;5.8629,3.7927,0;5.8267,6.4382,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;5.4865,7.3786,0;.8686,.5076,0;5.2163,2.0206,0;5.5227,4.7331,0;-.8653,-.5013,0;6.8474,3.6172,0;6.8112,6.2627,0;4.0908,4.366,0;5.1825,5.6734,0;2.2547,3.4593,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1045,2.4317,0;5.0163,7.2084,0;5.9566,7.5487,0;5.3164,7.8487,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.9929,4.9032,0;5.0525,4.5629,0;4.2608,4.8362,0;
Duplicates	CHEMBL109417_s0;CHEMBL1385514
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109417_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109417_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109417_s0.sdf