CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14632 (11920)

Formula C₂₇H₃₈O₆

MW 458.59

InChIKey HUMXXHTVHHLNRO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.5447

PSA 100.9

MR 125.766

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.14363

PM7_Total_Energy_ev -5601.91104

PM7_Electronic_Energy_ev -54704.42192

PM7_Dipole_Debye 5.96079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.803

PM7_LUMO_Energy_ev -0.46

PM7_COSMO_Area_square_ang 449.73

PM7_COSMO_Volue_cubic_ang 579.28

PM7_Electron_Affinity_ev 0.46

PM7_Ionization_Energy_ev 9.803

PM7_Energy_Gap_ev 9.343

PM7_Global_Hardness_ev 4.6715

PM7_Global_Softness_ev 0.21406400513753612

PM7_Chemical_Potential_ev -5.1315

PM7_Electronigativity_ev 5.1315

PM7_Back_Donation_Energy_ev -1.167875

PM7_Electrophilicity_ev 2.8183979717435514

OPENEYE_Name [2-[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 3,3-dimethylbutanoate

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

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

InChI 1/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3

InChI_3D 1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1

AuxInfo 1/0/N:22,23,24,20,21,8,9,1,10,3,11,2,12,26,25,4,5,13,14,16,6,7,15,27,17,19,18,28,31,29,30,32,33/E:(1,2,3)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;s10;;s9;s10s13;s13;s12s15;s3s4s15;s6s11;s12s14s18;s17;s19;;;;s6;s7;s22s23s24s26;d5;d6;d7;s16;s18;s7s25;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s32;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;4.1262,7.0115,0;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;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;1.173,6.484,0;1.9816,7.6442,0;2.3332,5.6754,0;4.4308,5.3064,0;3.1418,6.8357,0;2.1574,6.6598,0;-.8653,-.5013,0;3.1064,4.1901,0;4.4662,7.9519,0;1.9981,4.1641,0;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;3.9673,.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;2.6027,1.0123,0;2.1045,2.4317,0;.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;1.2609,5.9918,0;1.085,6.9762,0;.6808,6.3961,0;1.4893,7.5563,0;2.4738,7.7322,0;1.8936,8.1365,0;2.8254,5.7633,0;1.841,5.5875,0;2.4211,5.1832,0;3.9606,5.4764,0;4.901,5.1365,0;3.0539,7.3279,0;3.2297,6.3434,0;1.5057,4.2509,0;6.8384,4.2786,0;

Duplicates DB14632

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14632.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14632.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14632.sdf

Formula	C₂₇H₃₈O₆
MW	458.59
InChIKey	HUMXXHTVHHLNRO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.5447
PSA	100.9
MR	125.766
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.14363
PM7_Total_Energy_ev	-5601.91104
PM7_Electronic_Energy_ev	-54704.42192
PM7_Dipole_Debye	5.96079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.803
PM7_LUMO_Energy_ev	-0.46
PM7_COSMO_Area_square_ang	449.73
PM7_COSMO_Volue_cubic_ang	579.28
PM7_Electron_Affinity_ev	0.46
PM7_Ionization_Energy_ev	9.803
PM7_Energy_Gap_ev	9.343
PM7_Global_Hardness_ev	4.6715
PM7_Global_Softness_ev	0.21406400513753612
PM7_Chemical_Potential_ev	-5.1315
PM7_Electronigativity_ev	5.1315
PM7_Back_Donation_Energy_ev	-1.167875
PM7_Electrophilicity_ev	2.8183979717435514
OPENEYE_Name	[2-[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 3,3-dimethylbutanoate
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CC(C)(C)C)O)C)O)C
Canonical_SMILES	O=C(CC(C)(C)C)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
InChI	1/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3
InChI_3D	1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1
AuxInfo	1/0/N:22,23,24,20,21,8,9,1,10,3,11,2,12,26,25,4,5,13,14,16,6,7,15,27,17,19,18,28,31,29,30,32,33/E:(1,2,3)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;s10;;s9;s10s13;s13;s12s15;s3s4s15;s6s11;s12s14s18;s17;s19;;;;s6;s7;s22s23s24s26;d5;d6;d7;s16;s18;s7s25;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s32;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;4.1262,7.0115,0;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;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;1.173,6.484,0;1.9816,7.6442,0;2.3332,5.6754,0;4.4308,5.3064,0;3.1418,6.8357,0;2.1574,6.6598,0;-.8653,-.5013,0;3.1064,4.1901,0;4.4662,7.9519,0;1.9981,4.1641,0;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;3.9673,.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;2.6027,1.0123,0;2.1045,2.4317,0;.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;1.2609,5.9918,0;1.085,6.9762,0;.6808,6.3961,0;1.4893,7.5563,0;2.4738,7.7322,0;1.8936,8.1365,0;2.8254,5.7633,0;1.841,5.5875,0;2.4211,5.1832,0;3.9606,5.4764,0;4.901,5.1365,0;3.0539,7.3279,0;3.2297,6.3434,0;1.5057,4.2509,0;6.8384,4.2786,0;
Duplicates	DB14632
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14632.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14632.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14632.sdf