CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28930 (8495)

Formula C₂₉H₄₂O₁₀

MW 550.64

InChIKey ARANEVHRNOGYRH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.41

logP 0.6059

PSA 162.98

MR 137.341

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.38318

PM7_Total_Energy_ev -7082.51971

PM7_Electronic_Energy_ev -73801.29121

PM7_Dipole_Debye 7.04692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.126

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 488.3

PM7_COSMO_Volue_cubic_ang 649.31

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 10.126

PM7_Energy_Gap_ev 10.068

PM7_Global_Hardness_ev 5.034

PM7_Global_Softness_ev 0.1986491855383393

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -1.2585

PM7_Electrophilicity_ev 2.5753341279300757

OPENEYE_Name (3~{S},5~{R},8~{R},9~{S},10~{R},13~{R},14~{S},16~{S},17~{R})-14,16-dihydroxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-3-[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

SMILES C1=C(COC1=O)C2C(CC3(C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)O)O)O)C=O)C)O)O

Canonical_SMILES O=C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3

InChI_3D 1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1

AuxInfo 1/0/N:28,29,6,7,9,8,11,10,1,12,13,5,4,23,2,15,18,16,17,19,3,14,21,20,22,24,26,25,27,31,34,30,36,35,37,38,32,33,39/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;s6;;;s9;s8;;;s2;s6s12;s8;s7s16;s9s12;s13s14;;s20;s20;s21;s22;s4s10s15s16;s11s14;s13s17s26;s23;s26;d3;d4;s3s5;s23s24;s19;s20;s21;s22;s27;s18s24;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s34;s35;s36;s37;s38;/rC:4.9355,8.3576,0;5.9347,8.425,0;4.5656,9.2866,0;4.4248,4.5766,0;6.1817,9.3956,0;4.4189,3.5689,0;5.293,4.065,0;4.4297,6.5874,0;1.8241,5.0887,0;2.695,5.5915,0;5.3102,7.0863,0;2.6832,3.5803,0;7.9185,5.5534,0;7.0546,7.0803,0;3.5553,4.0729,0;4.4283,5.5801,0;5.3,5.0698,0;1.8182,4.0831,0;7.9257,6.5634,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5599,5.0785,0;6.182,6.5759,0;6.1747,5.5659,0;-1.4725,3.1448,0;7.0463,6.073,0;3.5958,9.5305,0;5.2919,5.0747,0;5.3313,9.9304,0;0,2.0104,0;8.5412,8.2016,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;6.6151,3.8722,0;1.2132,2.441,0;4.6689,7.9345,0;4.4237,4.0766,0;6.4025,9.8442,0;6.6508,9.2226,0;4.7378,3.1838,0;4.0954,3.1877,0;5.786,4.1483,0;5.4606,3.5939,0;3.937,6.5024,0;4.2614,7.0583,0;1.3314,5.0038,0;1.654,5.5589,0;2.3751,5.9758,0;3.0194,5.972,0;4.9917,7.4717,0;5.6342,7.4672,0;3.0018,3.195,0;2.3598,3.199,0;8.4185,5.5498,0;7.9149,5.0534,0;7.379,7.4608,0;3.124,4.3259,0;4.8622,5.8285,0;5.3034,5.5697,0;1.3262,4.1724,0;8.4173,6.4723,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;7.2978,6.5052,0;6.7948,5.6408,0;7.4785,5.8215,0;9.0345,8.2834,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;7.0971,3.7392,0;

Duplicates ChEBI28930

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28930.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28930.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28930.sdf

Formula	C₂₉H₄₂O₁₀
MW	550.64
InChIKey	ARANEVHRNOGYRH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.41
logP	0.6059
PSA	162.98
MR	137.341
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.38318
PM7_Total_Energy_ev	-7082.51971
PM7_Electronic_Energy_ev	-73801.29121
PM7_Dipole_Debye	7.04692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.126
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	488.3
PM7_COSMO_Volue_cubic_ang	649.31
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	10.126
PM7_Energy_Gap_ev	10.068
PM7_Global_Hardness_ev	5.034
PM7_Global_Softness_ev	0.1986491855383393
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-1.2585
PM7_Electrophilicity_ev	2.5753341279300757
OPENEYE_Name	(3~{S},5~{R},8~{R},9~{S},10~{R},13~{R},14~{S},16~{S},17~{R})-14,16-dihydroxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-3-[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILES	C1=C(COC1=O)C2C(CC3(C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)O)O)O)C=O)C)O)O
Canonical_SMILES	O=C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3
InChI_3D	1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1
AuxInfo	1/0/N:28,29,6,7,9,8,11,10,1,12,13,5,4,23,2,15,18,16,17,19,3,14,21,20,22,24,26,25,27,31,34,30,36,35,37,38,32,33,39/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;s6;;;s9;s8;;;s2;s6s12;s8;s7s16;s9s12;s13s14;;s20;s20;s21;s22;s4s10s15s16;s11s14;s13s17s26;s23;s26;d3;d4;s3s5;s23s24;s19;s20;s21;s22;s27;s18s24;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s34;s35;s36;s37;s38;/rC:4.9355,8.3576,0;5.9347,8.425,0;4.5656,9.2866,0;4.4248,4.5766,0;6.1817,9.3956,0;4.4189,3.5689,0;5.293,4.065,0;4.4297,6.5874,0;1.8241,5.0887,0;2.695,5.5915,0;5.3102,7.0863,0;2.6832,3.5803,0;7.9185,5.5534,0;7.0546,7.0803,0;3.5553,4.0729,0;4.4283,5.5801,0;5.3,5.0698,0;1.8182,4.0831,0;7.9257,6.5634,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5599,5.0785,0;6.182,6.5759,0;6.1747,5.5659,0;-1.4725,3.1448,0;7.0463,6.073,0;3.5958,9.5305,0;5.2919,5.0747,0;5.3313,9.9304,0;0,2.0104,0;8.5412,8.2016,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;6.6151,3.8722,0;1.2132,2.441,0;4.6689,7.9345,0;4.4237,4.0766,0;6.4025,9.8442,0;6.6508,9.2226,0;4.7378,3.1838,0;4.0954,3.1877,0;5.786,4.1483,0;5.4606,3.5939,0;3.937,6.5024,0;4.2614,7.0583,0;1.3314,5.0038,0;1.654,5.5589,0;2.3751,5.9758,0;3.0194,5.972,0;4.9917,7.4717,0;5.6342,7.4672,0;3.0018,3.195,0;2.3598,3.199,0;8.4185,5.5498,0;7.9149,5.0534,0;7.379,7.4608,0;3.124,4.3259,0;4.8622,5.8285,0;5.3034,5.5697,0;1.3262,4.1724,0;8.4173,6.4723,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;7.2978,6.5052,0;6.7948,5.6408,0;7.4785,5.8215,0;9.0345,8.2834,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;7.0971,3.7392,0;
Duplicates	ChEBI28930
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28930.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28930.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28930.sdf