CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14646 (11935)

Formula C₂₃H₂₈O₆

MW 400.47

InChIKey MOVRKLZUVNCBIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 2.3366

PSA 97.74

MR 105.836

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.93277

PM7_Total_Energy_ev -4975.02656

PM7_Electronic_Energy_ev -43811.54852

PM7_Dipole_Debye 6.61942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.841

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 385.62

PM7_COSMO_Volue_cubic_ang 481.18

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 9.841

PM7_Energy_Gap_ev 9.312

PM7_Global_Hardness_ev 4.656

PM7_Global_Softness_ev 0.21477663230240548

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -1.164

PM7_Electrophilicity_ev 2.887051653780069

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

SMILES C1=CC2(C(=CC1=O)CCC3C2C(=O)CC4(C3CCC4(C(=O)COC(=O)C)O)C)C

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

InChI 1/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3

InChI_3D 1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1

AuxInfo 1/0/N:20,21,22,9,11,1,12,3,13,2,10,23,8,4,5,15,16,6,7,14,17,19,18,27,24,25,26,28,29/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4;s6;s9;;s12;s6;s11s14;s12s15;s3s4s14;s7s13;s10s16s18;s8;s17;s19;s7;d5;d6;d7;d8;s18;s8s23;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s28;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;2.5967,2.5196,0;4.0908,4.366,0;5.7551,6.4227,0;2.6037,-.4989,0;3.4743,3.0237,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;6.3996,5.6581,0;1.7357,2.0056,0;5.2163,2.0206,0;4.4308,5.3064,0;-.8653,-.5013,0;1.7301,3.0186,0;3.1064,4.1901,0;6.0951,7.3632,0;6.3461,4.3663,0;4.7707,6.2469,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;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;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.0173,5.3359,0;6.7819,5.9803,0;6.7219,5.2758,0;2.2357,2.0057,0;1.2357,2.0055,0;1.7356,2.5056,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.901,5.1365,0;3.9606,5.4764,0;6.8384,4.2786,0;

Duplicates DB14646

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14646.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14646.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14646.sdf

Formula	C₂₃H₂₈O₆
MW	400.47
InChIKey	MOVRKLZUVNCBIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	2.3366
PSA	97.74
MR	105.836
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.93277
PM7_Total_Energy_ev	-4975.02656
PM7_Electronic_Energy_ev	-43811.54852
PM7_Dipole_Debye	6.61942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.841
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	385.62
PM7_COSMO_Volue_cubic_ang	481.18
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	9.841
PM7_Energy_Gap_ev	9.312
PM7_Global_Hardness_ev	4.656
PM7_Global_Softness_ev	0.21477663230240548
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-1.164
PM7_Electrophilicity_ev	2.887051653780069
OPENEYE_Name	[2-[(8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(=O)CC4(C3CCC4(C(=O)COC(=O)C)O)C)C
Canonical_SMILES	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
InChI	1/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3
InChI_3D	1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
AuxInfo	1/0/N:20,21,22,9,11,1,12,3,13,2,10,23,8,4,5,15,16,6,7,14,17,19,18,27,24,25,26,28,29/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4;s6;s9;;s12;s6;s11s14;s12s15;s3s4s14;s7s13;s10s16s18;s8;s17;s19;s7;d5;d6;d7;d8;s18;s8s23;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s28;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;2.5967,2.5196,0;4.0908,4.366,0;5.7551,6.4227,0;2.6037,-.4989,0;3.4743,3.0237,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;6.3996,5.6581,0;1.7357,2.0056,0;5.2163,2.0206,0;4.4308,5.3064,0;-.8653,-.5013,0;1.7301,3.0186,0;3.1064,4.1901,0;6.0951,7.3632,0;6.3461,4.3663,0;4.7707,6.2469,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;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;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.0173,5.3359,0;6.7819,5.9803,0;6.7219,5.2758,0;2.2357,2.0057,0;1.2357,2.0055,0;1.7356,2.5056,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.901,5.1365,0;3.9606,5.4764,0;6.8384,4.2786,0;
Duplicates	DB14646
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14646.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14646.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14646.sdf