CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38095 (12251)

Formula C₂₃H₃₄O₆

MW 406.52

InChIKey DICIZKAHXOVVHI-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 10

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 0.84

logP 1.5459

PSA 107.22

MR 107.081

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.64543

PM7_Total_Energy_ev -5056.58712

PM7_Electronic_Energy_ev -48165.73391

PM7_Dipole_Debye 10.61905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.008

PM7_LUMO_Energy_ev 0.077

PM7_COSMO_Area_square_ang 375.02

PM7_COSMO_Volue_cubic_ang 490.82

PM7_Electron_Affinity_ev -0.077

PM7_Ionization_Energy_ev 10.008

PM7_Energy_Gap_ev 10.085

PM7_Global_Hardness_ev 5.0425

PM7_Global_Softness_ev 0.1983143282102132

PM7_Chemical_Potential_ev -4.9655

PM7_Electronigativity_ev 4.9655

PM7_Back_Donation_Energy_ev -1.260625

PM7_Electrophilicity_ev 2.444837902825979

OPENEYE_Name 3-[(3~{S},5~{R},8~{R},9~{S},10~{S},12~{R},13~{S},14~{S},16~{S},17~{R})-3,12,14,16-tetrahydroxy-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)C2C(CC3(C2(C(CC4C3CCC5C4(CCC(C5)O)C)O)C)O)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)C[C@@H]([C@@H]2C1=CC(=O)OC1)O)C)C

InChI 1/C23H34O6/c1-21-6-5-14(24)8-13(21)3-4-15-16(21)9-18(26)22(2)20(12-7-19(27)29-11-12)17(25)10-23(15,22)28/h7,13-18,20,24-26,28H,3-6,8-11H2,1-2H3

InChI_3D 1S/C23H34O6/c1-21-6-5-14(24)8-13(21)3-4-15-16(21)9-18(26)22(2)20(12-7-19(27)29-11-12)17(25)10-23(15,22)28/h7,13-18,20,24-26,28H,3-6,8-11H2,1-2H3/t13-,14+,15-,16+,17+,18-,20+,21+,22-,23+/m1/s1

AuxInfo 1/0/N:22,23,5,6,7,8,1,9,10,11,4,2,13,16,14,15,18,17,3,12,19,20,21,26,28,27,24,29,25/rA:63cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;s7;;;;s2;s5s9;s6;s10s14;s7s9;s10;s11s12;s8s13s15;s12s17;s11s14s20;s19;s20;d3;s3s4;s16;s17;s18;s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s26;s27;s28;s29;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.0814,.2712,0;5.3851,-.4535,0;5.2485,3.1607,0;4.5465,2.4407,0;6.4984,1.9562,0;3.1535,1.0053,0;3.2951,-2.6308,0;2.0284,-1.417,0;5.806,1.2325,0;4.4096,-.2124,0;4.13,.7582,0;6.2245,2.9184,0;2.4528,.275,0;2.3144,-2.3887,0;4.8303,1.476,0;2.7325,-.6957,0;3.713,-.9378,0;5.5226,2.1977,0;3.0066,-1.6574,0;-1.2577,1.2604,0;.5008,1.5426,0;7.9651,3.0997,0;1.4205,1.6881,0;.575,-2.5811,0;5.2458,-1.7823,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;6.3759,-.1328,0;6.5306,.4907,0;5.1827,-.9107,0;5.8002,-.7321,0;5.4523,3.6173,0;4.8348,3.4415,0;4.253,2.8455,0;4.0977,2.2202,0;6.7933,1.5524,0;6.9478,2.1755,0;3.3574,1.4618,0;2.7387,1.2844,0;3.1753,-3.1162,0;3.7805,-2.7506,0;1.5797,-1.6375,0;5.4585,.8729,0;3.9242,-.0924,0;4.6149,.6363,0;6.2594,3.4172,0;2.0038,.0549,0;2.2815,-2.8876,0;5.8834,1.8515,0;5.1618,2.5438,0;5.8687,2.5585,0;2.5258,-1.7945,0;3.4875,-1.5203,0;3.1437,-2.1382,0;8.1689,3.5563,0;1.6227,2.1454,0;.3742,-3.0389,0;5.2558,-2.2822,0;

Duplicates ChEBI38095

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38095.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38095.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38095.sdf

Formula	C₂₃H₃₄O₆
MW	406.52
InChIKey	DICIZKAHXOVVHI-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	10
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	0.84
logP	1.5459
PSA	107.22
MR	107.081
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.64543
PM7_Total_Energy_ev	-5056.58712
PM7_Electronic_Energy_ev	-48165.73391
PM7_Dipole_Debye	10.61905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.008
PM7_LUMO_Energy_ev	0.077
PM7_COSMO_Area_square_ang	375.02
PM7_COSMO_Volue_cubic_ang	490.82
PM7_Electron_Affinity_ev	-0.077
PM7_Ionization_Energy_ev	10.008
PM7_Energy_Gap_ev	10.085
PM7_Global_Hardness_ev	5.0425
PM7_Global_Softness_ev	0.1983143282102132
PM7_Chemical_Potential_ev	-4.9655
PM7_Electronigativity_ev	4.9655
PM7_Back_Donation_Energy_ev	-1.260625
PM7_Electrophilicity_ev	2.444837902825979
OPENEYE_Name	3-[(3~{S},5~{R},8~{R},9~{S},10~{S},12~{R},13~{S},14~{S},16~{S},17~{R})-3,12,14,16-tetrahydroxy-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)C2C(CC3(C2(C(CC4C3CCC5C4(CCC(C5)O)C)O)C)O)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)C[C@@H]([C@@H]2C1=CC(=O)OC1)O)C)C
InChI	1/C23H34O6/c1-21-6-5-14(24)8-13(21)3-4-15-16(21)9-18(26)22(2)20(12-7-19(27)29-11-12)17(25)10-23(15,22)28/h7,13-18,20,24-26,28H,3-6,8-11H2,1-2H3
InChI_3D	1S/C23H34O6/c1-21-6-5-14(24)8-13(21)3-4-15-16(21)9-18(26)22(2)20(12-7-19(27)29-11-12)17(25)10-23(15,22)28/h7,13-18,20,24-26,28H,3-6,8-11H2,1-2H3/t13-,14+,15-,16+,17+,18-,20+,21+,22-,23+/m1/s1
AuxInfo	1/0/N:22,23,5,6,7,8,1,9,10,11,4,2,13,16,14,15,18,17,3,12,19,20,21,26,28,27,24,29,25/rA:63cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;s7;;;;s2;s5s9;s6;s10s14;s7s9;s10;s11s12;s8s13s15;s12s17;s11s14s20;s19;s20;d3;s3s4;s16;s17;s18;s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s26;s27;s28;s29;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.0814,.2712,0;5.3851,-.4535,0;5.2485,3.1607,0;4.5465,2.4407,0;6.4984,1.9562,0;3.1535,1.0053,0;3.2951,-2.6308,0;2.0284,-1.417,0;5.806,1.2325,0;4.4096,-.2124,0;4.13,.7582,0;6.2245,2.9184,0;2.4528,.275,0;2.3144,-2.3887,0;4.8303,1.476,0;2.7325,-.6957,0;3.713,-.9378,0;5.5226,2.1977,0;3.0066,-1.6574,0;-1.2577,1.2604,0;.5008,1.5426,0;7.9651,3.0997,0;1.4205,1.6881,0;.575,-2.5811,0;5.2458,-1.7823,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;6.3759,-.1328,0;6.5306,.4907,0;5.1827,-.9107,0;5.8002,-.7321,0;5.4523,3.6173,0;4.8348,3.4415,0;4.253,2.8455,0;4.0977,2.2202,0;6.7933,1.5524,0;6.9478,2.1755,0;3.3574,1.4618,0;2.7387,1.2844,0;3.1753,-3.1162,0;3.7805,-2.7506,0;1.5797,-1.6375,0;5.4585,.8729,0;3.9242,-.0924,0;4.6149,.6363,0;6.2594,3.4172,0;2.0038,.0549,0;2.2815,-2.8876,0;5.8834,1.8515,0;5.1618,2.5438,0;5.8687,2.5585,0;2.5258,-1.7945,0;3.4875,-1.5203,0;3.1437,-2.1382,0;8.1689,3.5563,0;1.6227,2.1454,0;.3742,-3.0389,0;5.2558,-2.2822,0;
Duplicates	ChEBI38095
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38095.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38095.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38095.sdf