CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38405 (12319)

Formula C₂₃H₃₄O₆

MW 406.52

InChIKey ULRMPWVHLRZNOY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.69

PSA 107.22

MR 107.119

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.46488

PM7_Total_Energy_ev -5056.62978

PM7_Electronic_Energy_ev -48063.21061

PM7_Dipole_Debye 8.67468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.128

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 374.31

PM7_COSMO_Volue_cubic_ang 492.24

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 10.128

PM7_Energy_Gap_ev 10.095

PM7_Global_Hardness_ev 5.0475

PM7_Global_Softness_ev 0.1981178801386825

PM7_Chemical_Potential_ev -5.0805

PM7_Electronigativity_ev 5.0805

PM7_Back_Donation_Energy_ev -1.261875

PM7_Electrophilicity_ev 2.5568578751857354

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

SMILES C1=C(COC1=O)C2CCC3(C2(C(CC4C3CCC5(C4(CCC(C5)O)C)O)O)C)O

Canonical_SMILES O[C@H]1CC[C@]2([C@](C1)(O)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/C23H34O6/c1-20-6-3-14(24)11-22(20,27)7-4-16-17(20)10-18(25)21(2)15(5-8-23(16,21)28)13-9-19(26)29-12-13/h9,14-18,24-25,27-28H,3-8,10-12H2,1-2H3

InChI_3D 1S/C23H34O6/c1-20-6-3-14(24)11-22(20,27)7-4-16-17(20)10-18(25)21(2)15(5-8-23(16,21)28)13-9-19(26)29-12-13/h9,14-18,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21-,22-,23-/m0/s1

AuxInfo 1/0/N:22,23,7,6,5,8,10,9,1,11,12,4,2,16,13,14,15,17,3,18,19,20,21,26,27,24,28,29,25/rA:63cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;s5;s6;;;s2s5;s6;s11s14;s7s12;s11;s8s15;s13s17;s10s12s18;s9s14s19;s18;s19;d3;s3s4;s16;s17;s20;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;s22;s22;s22;s23;s23;s23;s26;s27;s28;s29;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.1194,-1.8637,0;3.5473,-4.5616,0;7.0859,-3.8141,0;6.2573,-3.2444,0;1.0471,-2.8712,0;4.3795,-5.125,0;4.6064,-2.115,0;6.1108,-5.2502,0;2.0284,-1.417,0;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;5.2802,-4.6905,0;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;4.4536,-4.1277,0;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;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;4.0313,-5.4838,0;4.672,-5.5305,0;5.0909,-2.2385,0;4.8112,-1.6589,0;5.7629,-5.6093,0;6.4031,-5.6559,0;2.3777,-1.0592,0;3.6553,-3.0607,0;4.1155,-2.8375,0;7.5101,-4.7668,0;3.4749,-1.1431,0;5.9034,-4.6618,0;6.4632,-3.8333,0;6.5976,-4.5275,0;1.7408,-1.9712,0;1.5068,-2.6385,0;2.1741,-2.8725,0;7.971,-6.6251,0;4.8484,.1895,0;4.4906,-3.6291,0;1.7231,-4.7443,0;

Duplicates ChEBI38405

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38405.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38405.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38405.sdf

Formula	C₂₃H₃₄O₆
MW	406.52
InChIKey	ULRMPWVHLRZNOY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.69
PSA	107.22
MR	107.119
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.46488
PM7_Total_Energy_ev	-5056.62978
PM7_Electronic_Energy_ev	-48063.21061
PM7_Dipole_Debye	8.67468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.128
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	374.31
PM7_COSMO_Volue_cubic_ang	492.24
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	10.128
PM7_Energy_Gap_ev	10.095
PM7_Global_Hardness_ev	5.0475
PM7_Global_Softness_ev	0.1981178801386825
PM7_Chemical_Potential_ev	-5.0805
PM7_Electronigativity_ev	5.0805
PM7_Back_Donation_Energy_ev	-1.261875
PM7_Electrophilicity_ev	2.5568578751857354
OPENEYE_Name	3-[(3~{S},5~{S},8~{R},9~{S},10~{R},12~{R},13~{S},14~{S},17~{R})-3,5,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC3(C2(C(CC4C3CCC5(C4(CCC(C5)O)C)O)O)C)O
Canonical_SMILES	O[C@H]1CC[C@]2([C@](C1)(O)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/C23H34O6/c1-20-6-3-14(24)11-22(20,27)7-4-16-17(20)10-18(25)21(2)15(5-8-23(16,21)28)13-9-19(26)29-12-13/h9,14-18,24-25,27-28H,3-8,10-12H2,1-2H3
InChI_3D	1S/C23H34O6/c1-20-6-3-14(24)11-22(20,27)7-4-16-17(20)10-18(25)21(2)15(5-8-23(16,21)28)13-9-19(26)29-12-13/h9,14-18,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21-,22-,23-/m0/s1
AuxInfo	1/0/N:22,23,7,6,5,8,10,9,1,11,12,4,2,16,13,14,15,17,3,18,19,20,21,26,27,24,28,29,25/rA:63cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;s5;s6;;;s2s5;s6;s11s14;s7s12;s11;s8s15;s13s17;s10s12s18;s9s14s19;s18;s19;d3;s3s4;s16;s17;s20;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;s22;s22;s22;s23;s23;s23;s26;s27;s28;s29;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.1194,-1.8637,0;3.5473,-4.5616,0;7.0859,-3.8141,0;6.2573,-3.2444,0;1.0471,-2.8712,0;4.3795,-5.125,0;4.6064,-2.115,0;6.1108,-5.2502,0;2.0284,-1.417,0;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;5.2802,-4.6905,0;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;4.4536,-4.1277,0;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;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;4.0313,-5.4838,0;4.672,-5.5305,0;5.0909,-2.2385,0;4.8112,-1.6589,0;5.7629,-5.6093,0;6.4031,-5.6559,0;2.3777,-1.0592,0;3.6553,-3.0607,0;4.1155,-2.8375,0;7.5101,-4.7668,0;3.4749,-1.1431,0;5.9034,-4.6618,0;6.4632,-3.8333,0;6.5976,-4.5275,0;1.7408,-1.9712,0;1.5068,-2.6385,0;2.1741,-2.8725,0;7.971,-6.6251,0;4.8484,.1895,0;4.4906,-3.6291,0;1.7231,-4.7443,0;
Duplicates	ChEBI38405
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38405.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38405.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38405.sdf