CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05288 (5390)

Formula C₂₃H₃₀O₅

MW 386.49

InChIKey YUWPMEXLKGOSBF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

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 1.68

logP 3.3017

PSA 80.67

MR 105.636

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.01412

PM7_Total_Energy_ev -4707.07125

PM7_Electronic_Energy_ev -41457.63296

PM7_Dipole_Debye 5.24242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev -0.089

PM7_COSMO_Area_square_ang 385.49

PM7_COSMO_Volue_cubic_ang 477.04

PM7_Electron_Affinity_ev 0.089

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 9.583

PM7_Global_Hardness_ev 4.7915

PM7_Global_Softness_ev 0.20870291140561412

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.197875

PM7_Electrophilicity_ev 2.485576567880622

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

SMILES C1=C2CCC3C(=CCC4(C3CCC4(C(=O)COC(=O)C)O)C)C2(CCC1=O)C

Canonical_SMILES CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)CC[C@]12C

InChI 1/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h7,12,17,19,27H,4-6,8-11,13H2,1-3H3

InChI_3D 1S/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h7,12,17,19,27H,4-6,8-11,13H2,1-3H3/t17-,19+,21+,22+,23+/m1/s1

AuxInfo 1/0/N:20,21,22,9,11,10,2,13,12,8,14,1,23,7,3,5,15,4,16,6,17,19,18,26,24,25,27,28/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3;s5;s9;s10;;s13;s4s11;s13s15;s3s4s12;s6s14;s8s16s18;s7;s17;s19;s6;d5;d6;d7;s18;s7s23;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;2.6012,1.5123,0;;4.0908,4.366,0;5.7551,6.4227,0;3.4743,3.0237,0;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;3.4759,1.0071,0;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;.8686,.5076,0;5.2163,2.0206,0;4.4308,5.3064,0;-.8653,-.5013,0;3.1064,4.1901,0;6.0951,7.3632,0;6.3461,4.3663,0;4.7707,6.2469,0;.8677,-.9977,0;2.1634,2.7691,0;3.1535,3.4072,0;3.796,3.4064,0;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;3.4764,1.5071,0;4.4764,1.0252,0;6.7819,5.9803,0;6.0173,5.3359,0;6.7219,5.2758,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;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 DB05288

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05288.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05288.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05288.sdf

Formula	C₂₃H₃₀O₅
MW	386.49
InChIKey	YUWPMEXLKGOSBF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
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	1.68
logP	3.3017
PSA	80.67
MR	105.636
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.01412
PM7_Total_Energy_ev	-4707.07125
PM7_Electronic_Energy_ev	-41457.63296
PM7_Dipole_Debye	5.24242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	-0.089
PM7_COSMO_Area_square_ang	385.49
PM7_COSMO_Volue_cubic_ang	477.04
PM7_Electron_Affinity_ev	0.089
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	9.583
PM7_Global_Hardness_ev	4.7915
PM7_Global_Softness_ev	0.20870291140561412
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.197875
PM7_Electrophilicity_ev	2.485576567880622
OPENEYE_Name	[2-[(8~{S},10~{S},13~{S},14~{S},17~{R})-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
SMILES	C1=C2CCC3C(=CCC4(C3CCC4(C(=O)COC(=O)C)O)C)C2(CCC1=O)C
Canonical_SMILES	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI	1/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h7,12,17,19,27H,4-6,8-11,13H2,1-3H3
InChI_3D	1S/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h7,12,17,19,27H,4-6,8-11,13H2,1-3H3/t17-,19+,21+,22+,23+/m1/s1
AuxInfo	1/0/N:20,21,22,9,11,10,2,13,12,8,14,1,23,7,3,5,15,4,16,6,17,19,18,26,24,25,27,28/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3;s5;s9;s10;;s13;s4s11;s13s15;s3s4s12;s6s14;s8s16s18;s7;s17;s19;s6;d5;d6;d7;s18;s7s23;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;2.6012,1.5123,0;;4.0908,4.366,0;5.7551,6.4227,0;3.4743,3.0237,0;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;3.4759,1.0071,0;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;.8686,.5076,0;5.2163,2.0206,0;4.4308,5.3064,0;-.8653,-.5013,0;3.1064,4.1901,0;6.0951,7.3632,0;6.3461,4.3663,0;4.7707,6.2469,0;.8677,-.9977,0;2.1634,2.7691,0;3.1535,3.4072,0;3.796,3.4064,0;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;3.4764,1.5071,0;4.4764,1.0252,0;6.7819,5.9803,0;6.0173,5.3359,0;6.7219,5.2758,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;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	DB05288
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05288.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05288.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05288.sdf