CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7029 (3205)

Formula C₃₀H₄₄O₁₀

MW 564.67

InChIKey TYVPUZUDLFQZOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.2

logP 1.26

PSA 151.98

MR 142.071

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.73763

PM7_Total_Energy_ev -7231.83456

PM7_Electronic_Energy_ev -75613.79084

PM7_Dipole_Debye 7.7693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.067

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 510.22

PM7_COSMO_Volue_cubic_ang 670.26

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 10.067

PM7_Energy_Gap_ev 9.539

PM7_Global_Hardness_ev 4.7695

PM7_Global_Softness_ev 0.2096655833944858

PM7_Chemical_Potential_ev -5.2975

PM7_Electronigativity_ev 5.2975

PM7_Back_Donation_Energy_ev -1.192375

PM7_Electrophilicity_ev 2.941975705000524

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

SMILES C1=C(COC1=O)C2CCC3(C2(C(C(=O)C4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)O)OC)O)C)O)C)O

Canonical_SMILES CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C(=O)[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C

InChI 1/C30H44O10/c1-14-22(32)25(37-4)24(34)27(39-14)40-17-7-9-28(2)16(12-17)5-6-19-21(28)23(33)26(35)29(3)18(8-10-30(19,29)36)15-11-20(31)38-13-15/h11,14,16-19,21-22,24-27,32,34-36H,5-10,12-13H2,1-4H3

InChI_3D 1S/C30H44O10/c1-14-22(32)25(37-4)24(34)27(39-14)40-17-7-9-28(2)16(12-17)5-6-19-21(28)23(33)26(35)29(3)18(8-10-30(19,29)36)15-11-20(31)38-13-15/h11,14,16-19,21-22,24-27,32,34-36H,5-10,12-13H2,1-4H3/t14-,16-,17+,18-,19-,21-,22+,24-,25+,26-,27+,28+,29+,30+/m1/s1

AuxInfo 1/0/N:27,28,29,30,7,8,9,6,10,11,1,12,5,22,2,16,18,13,17,3,14,20,4,21,19,15,23,24,25,26,31,36,32,37,35,38,40,33,34,39/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s7;;s9;s6;;s2s6;s4;s4;s7s12;s8s14;s9s12;;s19;s19;s20;s21;s10s14s16;s13s15;s11s17s25;s22;s24;s25;;d3;d4;s3s5;s22s23;s15;s20;s21;s26;s18s23;s19s30;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s35;s36;s37;s38;/rC:8.929,7.6295,0;7.9306,7.7083,0;9.3095,8.5542,0;4.1704,5.8837,0;7.6947,8.6817,0;7.6664,5.8597,0;4.1596,2.8652,0;5.0337,3.3612,0;1.5648,4.385,0;2.4357,4.8877,0;7.6592,4.8496,0;2.4239,2.8766,0;6.7954,6.3765,0;4.169,4.8763,0;5.051,6.3826,0;3.296,3.3692,0;5.0407,4.366,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.3006,4.3747,0;5.9227,5.8721,0;5.9154,4.8622,0;-1.4725,3.1448,0;2.4305,3.8818,0;6.787,5.3692,0;1.2841,-1.5333,0;10.282,8.787,0;3.3068,6.3878,0;8.5512,9.2067,0;0,2.0104,0;4.4139,7.1534,0;-1.4629,-1.1481,0;2.5912,.7997,0;6.3558,3.1685,0;1.2132,2.441,0;.642,-.7667,0;9.1907,7.2034,0;7.4791,9.1328,0;7.2237,8.5141,0;7.8423,6.3277,0;8.1581,5.7685,0;4.4786,2.4801,0;3.8361,2.4839,0;5.5267,3.4445,0;5.2013,2.8902,0;1.0721,4.3001,0;1.3948,4.8551,0;2.1158,5.272,0;2.7601,5.2682,0;8.1592,4.846,0;7.6556,4.3496,0;2.7425,2.4912,0;2.1005,2.4952,0;6.4754,6.7607,0;4.1675,4.3763,0;5.375,6.7634,0;3.7302,3.6172,0;5.0441,4.866,0;1.067,3.4686,0;-.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;2.677,3.4468,0;2.1841,4.3169,0;1.9955,3.6354,0;7.0385,5.8014,0;6.5356,4.9371,0;7.2192,5.1178,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;4.5884,7.6219,0;-1.9551,-1.2359,0;2.9122,.4164,0;6.8378,3.0355,0;

Duplicates ChEBI7029

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7029.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7029.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7029.sdf

Formula	C₃₀H₄₄O₁₀
MW	564.67
InChIKey	TYVPUZUDLFQZOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.2
logP	1.26
PSA	151.98
MR	142.071
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.73763
PM7_Total_Energy_ev	-7231.83456
PM7_Electronic_Energy_ev	-75613.79084
PM7_Dipole_Debye	7.7693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.067
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	510.22
PM7_COSMO_Volue_cubic_ang	670.26
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	10.067
PM7_Energy_Gap_ev	9.539
PM7_Global_Hardness_ev	4.7695
PM7_Global_Softness_ev	0.2096655833944858
PM7_Chemical_Potential_ev	-5.2975
PM7_Electronigativity_ev	5.2975
PM7_Back_Donation_Energy_ev	-1.192375
PM7_Electrophilicity_ev	2.941975705000524
OPENEYE_Name	3-[(3~{S},5~{R},8~{R},9~{S},10~{S},12~{S},13~{S},14~{S},17~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC3(C2(C(C(=O)C4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)O)OC)O)C)O)C)O
Canonical_SMILES	CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C(=O)[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C
InChI	1/C30H44O10/c1-14-22(32)25(37-4)24(34)27(39-14)40-17-7-9-28(2)16(12-17)5-6-19-21(28)23(33)26(35)29(3)18(8-10-30(19,29)36)15-11-20(31)38-13-15/h11,14,16-19,21-22,24-27,32,34-36H,5-10,12-13H2,1-4H3
InChI_3D	1S/C30H44O10/c1-14-22(32)25(37-4)24(34)27(39-14)40-17-7-9-28(2)16(12-17)5-6-19-21(28)23(33)26(35)29(3)18(8-10-30(19,29)36)15-11-20(31)38-13-15/h11,14,16-19,21-22,24-27,32,34-36H,5-10,12-13H2,1-4H3/t14-,16-,17+,18-,19-,21-,22+,24-,25+,26-,27+,28+,29+,30+/m1/s1
AuxInfo	1/0/N:27,28,29,30,7,8,9,6,10,11,1,12,5,22,2,16,18,13,17,3,14,20,4,21,19,15,23,24,25,26,31,36,32,37,35,38,40,33,34,39/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s7;;s9;s6;;s2s6;s4;s4;s7s12;s8s14;s9s12;;s19;s19;s20;s21;s10s14s16;s13s15;s11s17s25;s22;s24;s25;;d3;d4;s3s5;s22s23;s15;s20;s21;s26;s18s23;s19s30;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s35;s36;s37;s38;/rC:8.929,7.6295,0;7.9306,7.7083,0;9.3095,8.5542,0;4.1704,5.8837,0;7.6947,8.6817,0;7.6664,5.8597,0;4.1596,2.8652,0;5.0337,3.3612,0;1.5648,4.385,0;2.4357,4.8877,0;7.6592,4.8496,0;2.4239,2.8766,0;6.7954,6.3765,0;4.169,4.8763,0;5.051,6.3826,0;3.296,3.3692,0;5.0407,4.366,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.3006,4.3747,0;5.9227,5.8721,0;5.9154,4.8622,0;-1.4725,3.1448,0;2.4305,3.8818,0;6.787,5.3692,0;1.2841,-1.5333,0;10.282,8.787,0;3.3068,6.3878,0;8.5512,9.2067,0;0,2.0104,0;4.4139,7.1534,0;-1.4629,-1.1481,0;2.5912,.7997,0;6.3558,3.1685,0;1.2132,2.441,0;.642,-.7667,0;9.1907,7.2034,0;7.4791,9.1328,0;7.2237,8.5141,0;7.8423,6.3277,0;8.1581,5.7685,0;4.4786,2.4801,0;3.8361,2.4839,0;5.5267,3.4445,0;5.2013,2.8902,0;1.0721,4.3001,0;1.3948,4.8551,0;2.1158,5.272,0;2.7601,5.2682,0;8.1592,4.846,0;7.6556,4.3496,0;2.7425,2.4912,0;2.1005,2.4952,0;6.4754,6.7607,0;4.1675,4.3763,0;5.375,6.7634,0;3.7302,3.6172,0;5.0441,4.866,0;1.067,3.4686,0;-.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;2.677,3.4468,0;2.1841,4.3169,0;1.9955,3.6354,0;7.0385,5.8014,0;6.5356,4.9371,0;7.2192,5.1178,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;4.5884,7.6219,0;-1.9551,-1.2359,0;2.9122,.4164,0;6.8378,3.0355,0;
Duplicates	ChEBI7029
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7029.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7029.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7029.sdf