CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03671 (3958)

Formula C₂₃H₃₄O₅

MW 390.52

InChIKey SHIBSTMRCDJXLN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.5751

PSA 86.99

MR 105.919

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.35458

PM7_Total_Energy_ev -4761.55936

PM7_Electronic_Energy_ev -45359.03547

PM7_Dipole_Debye 7.626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.104

PM7_LUMO_Energy_ev -0.098

PM7_COSMO_Area_square_ang 363.31

PM7_COSMO_Volue_cubic_ang 480.83

PM7_Electron_Affinity_ev 0.098

PM7_Ionization_Energy_ev 10.104

PM7_Energy_Gap_ev 10.006

PM7_Global_Hardness_ev 5.003

PM7_Global_Softness_ev 0.19988007195682592

PM7_Chemical_Potential_ev -5.101

PM7_Electronigativity_ev 5.101

PM7_Back_Donation_Energy_ev -1.25075

PM7_Electrophilicity_ev 2.6004598241055366

OPENEYE_Name 3-[(3~{S},5~{R},8~{R},9~{S},10~{S},12~{R},13~{S},14~{S},17~{R})-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one

SMILES C1=C(COC1=O)C2CCC3(C2(C(CC4C3CCC5C4(CCC(C5)O)C)O)C)O

Canonical_SMILES O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C

InChI 1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3

InChI_3D 1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1

AuxInfo 1/0/N:22,23,6,7,8,5,9,10,1,11,12,4,2,14,17,13,15,16,18,3,19,20,21,26,27,24,28,25/rA:62cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s8;s5;;;s2s5;s6s11;s7;s12s15;s8s11;s12;s9s14s16;s13s18;s10s15s20;s19;s20;d3;s3s4;s17;s18;s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s26;s27;s28;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.1194,-1.8637,0;4.3795,-5.125,0;3.5473,-4.5616,0;7.0859,-3.8141,0;6.2573,-3.2444,0;1.0471,-2.8712,0;6.1108,-5.2502,0;4.6064,-2.115,0;2.0284,-1.417,0;5.2802,-4.6905,0;3.6194,-3.5594,0;4.5285,-3.1193,0;7.0127,-4.8171,0;3.7679,-1.5483,0;5.3547,-3.6877,0;2.8587,-1.9885,0;2.7864,-2.9959,0;6.1833,-4.2476,0;1.9574,-2.4218,0;-1.2577,1.2604,0;.5008,1.5426,0;7.4865,-6.5017,0;4.9855,-.2913,0;2.2141,-4.6497,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;.9809,-1.3832,0;.6221,-1.9158,0;4.0313,-5.4838,0;4.672,-5.5305,0;3.0623,-4.4398,0;3.3431,-5.018,0;7.5704,-3.9376,0;7.2925,-3.3588,0;6.6065,-2.8865,0;5.9639,-2.8395,0;.5483,-2.8354,0;1.0113,-3.3699,0;5.7629,-5.6093,0;6.4031,-5.6559,0;5.0909,-2.2385,0;4.8112,-1.6589,0;2.3777,-1.0592,0;4.8669,-4.4091,0;3.6553,-3.0607,0;4.4906,-3.6178,0;7.5101,-4.7668,0;3.4749,-1.1431,0;6.4632,-3.8333,0;6.5976,-4.5275,0;5.9034,-4.6618,0;1.7408,-1.9712,0;1.5068,-2.6385,0;2.1741,-2.8725,0;7.971,-6.6251,0;4.8484,.1895,0;1.7231,-4.7443,0;

Duplicates DB03671

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03671.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03671.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03671.sdf

Formula	C₂₃H₃₄O₅
MW	390.52
InChIKey	SHIBSTMRCDJXLN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.5751
PSA	86.99
MR	105.919
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.35458
PM7_Total_Energy_ev	-4761.55936
PM7_Electronic_Energy_ev	-45359.03547
PM7_Dipole_Debye	7.626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.104
PM7_LUMO_Energy_ev	-0.098
PM7_COSMO_Area_square_ang	363.31
PM7_COSMO_Volue_cubic_ang	480.83
PM7_Electron_Affinity_ev	0.098
PM7_Ionization_Energy_ev	10.104
PM7_Energy_Gap_ev	10.006
PM7_Global_Hardness_ev	5.003
PM7_Global_Softness_ev	0.19988007195682592
PM7_Chemical_Potential_ev	-5.101
PM7_Electronigativity_ev	5.101
PM7_Back_Donation_Energy_ev	-1.25075
PM7_Electrophilicity_ev	2.6004598241055366
OPENEYE_Name	3-[(3~{S},5~{R},8~{R},9~{S},10~{S},12~{R},13~{S},14~{S},17~{R})-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC3(C2(C(CC4C3CCC5C4(CCC(C5)O)C)O)C)O
Canonical_SMILES	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C
InChI	1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3
InChI_3D	1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
AuxInfo	1/0/N:22,23,6,7,8,5,9,10,1,11,12,4,2,14,17,13,15,16,18,3,19,20,21,26,27,24,28,25/rA:62cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s8;s5;;;s2s5;s6s11;s7;s12s15;s8s11;s12;s9s14s16;s13s18;s10s15s20;s19;s20;d3;s3s4;s17;s18;s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s26;s27;s28;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.1194,-1.8637,0;4.3795,-5.125,0;3.5473,-4.5616,0;7.0859,-3.8141,0;6.2573,-3.2444,0;1.0471,-2.8712,0;6.1108,-5.2502,0;4.6064,-2.115,0;2.0284,-1.417,0;5.2802,-4.6905,0;3.6194,-3.5594,0;4.5285,-3.1193,0;7.0127,-4.8171,0;3.7679,-1.5483,0;5.3547,-3.6877,0;2.8587,-1.9885,0;2.7864,-2.9959,0;6.1833,-4.2476,0;1.9574,-2.4218,0;-1.2577,1.2604,0;.5008,1.5426,0;7.4865,-6.5017,0;4.9855,-.2913,0;2.2141,-4.6497,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;.9809,-1.3832,0;.6221,-1.9158,0;4.0313,-5.4838,0;4.672,-5.5305,0;3.0623,-4.4398,0;3.3431,-5.018,0;7.5704,-3.9376,0;7.2925,-3.3588,0;6.6065,-2.8865,0;5.9639,-2.8395,0;.5483,-2.8354,0;1.0113,-3.3699,0;5.7629,-5.6093,0;6.4031,-5.6559,0;5.0909,-2.2385,0;4.8112,-1.6589,0;2.3777,-1.0592,0;4.8669,-4.4091,0;3.6553,-3.0607,0;4.4906,-3.6178,0;7.5101,-4.7668,0;3.4749,-1.1431,0;6.4632,-3.8333,0;6.5976,-4.5275,0;5.9034,-4.6618,0;1.7408,-1.9712,0;1.5068,-2.6385,0;2.1741,-2.8725,0;7.971,-6.6251,0;4.8484,.1895,0;1.7231,-4.7443,0;
Duplicates	DB03671
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03671.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03671.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03671.sdf