CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14538 (11888)

Formula C₂₆H₃₆O₇

MW 460.57

InChIKey MFBMYAOAMQLLPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.3133

PSA 106.97

MR 121.816

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.86979

PM7_Total_Energy_ev -5747.83442

PM7_Electronic_Energy_ev -56408.75752

PM7_Dipole_Debye 2.51368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.825

PM7_LUMO_Energy_ev -0.066

PM7_COSMO_Area_square_ang 444.45

PM7_COSMO_Volue_cubic_ang 564.19

PM7_Electron_Affinity_ev 0.066

PM7_Ionization_Energy_ev 9.825

PM7_Energy_Gap_ev 9.759

PM7_Global_Hardness_ev 4.8795

PM7_Global_Softness_ev 0.2049390306383851

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -1.219875

PM7_Electrophilicity_ev 2.5061963572087302

OPENEYE_Name [(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-17-(2-acetoxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] propanoate

SMILES C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(=O)COC(=O)C)OC(=O)CC

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

InChI 1/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3

InChI_3D 1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1

AuxInfo 1/0/N:24,21,22,23,26,7,9,8,11,10,12,1,13,25,5,2,3,14,15,17,4,6,16,18,20,19,29,27,31,28,30,33,32/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s3;s7;s8;;s11;;s9;s11s14;s14;s13s16;s2s10s16;s4s12;s13s15s19;s5;s18;s20;;s4;s6s24;d3;d4;d5;d6;s17;s6s19;s5s25;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;/rC:.8679,-.4977,0;1.7371,0,0;;4.0908,4.366,0;4.1262,7.0115,0;7.3306,4.1908,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;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;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;3.1418,6.8357,0;.8686,.5076,0;5.2163,2.0206,0;8.6191,5.7205,0;4.4308,5.3064,0;7.9748,4.9556,0;-.8653,-.5013,0;3.1064,4.1901,0;4.4662,7.9519,0;7.6708,3.2505,0;1.9981,4.1641,0;6.3461,4.3663,0;4.7707,6.2469,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;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;2.6027,1.0123,0;2.1045,2.4317,0;3.2297,6.3434,0;3.0539,7.3279,0;2.6496,6.7477,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;9.0015,5.3983,0;8.2367,6.0426,0;8.9412,6.1029,0;3.9606,5.4764,0;4.901,5.1365,0;8.3572,4.6335,0;7.5924,5.2778,0;1.5057,4.2509,0;

Duplicates DB14538

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14538.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14538.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14538.sdf

Formula	C₂₆H₃₆O₇
MW	460.57
InChIKey	MFBMYAOAMQLLPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.3133
PSA	106.97
MR	121.816
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.86979
PM7_Total_Energy_ev	-5747.83442
PM7_Electronic_Energy_ev	-56408.75752
PM7_Dipole_Debye	2.51368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.825
PM7_LUMO_Energy_ev	-0.066
PM7_COSMO_Area_square_ang	444.45
PM7_COSMO_Volue_cubic_ang	564.19
PM7_Electron_Affinity_ev	0.066
PM7_Ionization_Energy_ev	9.825
PM7_Energy_Gap_ev	9.759
PM7_Global_Hardness_ev	4.8795
PM7_Global_Softness_ev	0.2049390306383851
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-1.219875
PM7_Electrophilicity_ev	2.5061963572087302
OPENEYE_Name	[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-17-(2-acetoxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] propanoate
SMILES	C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(=O)COC(=O)C)OC(=O)CC
Canonical_SMILES	CCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)COC(=O)C
InChI	1/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3
InChI_3D	1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1
AuxInfo	1/0/N:24,21,22,23,26,7,9,8,11,10,12,1,13,25,5,2,3,14,15,17,4,6,16,18,20,19,29,27,31,28,30,33,32/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s3;s7;s8;;s11;;s9;s11s14;s14;s13s16;s2s10s16;s4s12;s13s15s19;s5;s18;s20;;s4;s6s24;d3;d4;d5;d6;s17;s6s19;s5s25;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;/rC:.8679,-.4977,0;1.7371,0,0;;4.0908,4.366,0;4.1262,7.0115,0;7.3306,4.1908,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;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;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;3.1418,6.8357,0;.8686,.5076,0;5.2163,2.0206,0;8.6191,5.7205,0;4.4308,5.3064,0;7.9748,4.9556,0;-.8653,-.5013,0;3.1064,4.1901,0;4.4662,7.9519,0;7.6708,3.2505,0;1.9981,4.1641,0;6.3461,4.3663,0;4.7707,6.2469,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;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;2.6027,1.0123,0;2.1045,2.4317,0;3.2297,6.3434,0;3.0539,7.3279,0;2.6496,6.7477,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;9.0015,5.3983,0;8.2367,6.0426,0;8.9412,6.1029,0;3.9606,5.4764,0;4.901,5.1365,0;8.3572,4.6335,0;7.5924,5.2778,0;1.5057,4.2509,0;
Duplicates	DB14538
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14538.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14538.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14538.sdf