CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7522 (3364)

Formula C₃₀H₄₆O₈

MW 534.69

InChIKey VPUNMTHWNSJUOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.73

logP 3.1102

PSA 114.68

MR 140.709

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.55529

PM7_Total_Energy_ev -6669.18312

PM7_Electronic_Energy_ev -71132.97336

PM7_Dipole_Debye 5.89964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.027

PM7_LUMO_Energy_ev -0.164

PM7_COSMO_Area_square_ang 489.61

PM7_COSMO_Volue_cubic_ang 649.27

PM7_Electron_Affinity_ev 0.164

PM7_Ionization_Energy_ev 10.027

PM7_Energy_Gap_ev 9.863

PM7_Global_Hardness_ev 4.9315

PM7_Global_Softness_ev 0.2027780594139714

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -1.232875

PM7_Electrophilicity_ev 2.6324769593429993

OPENEYE_Name 3-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-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(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)O)OC)O)C)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]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C

InChI 1/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3

InChI_3D 1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1

AuxInfo 1/0/N:27,29,28,30,6,7,9,8,5,11,10,12,1,13,4,22,2,15,18,14,16,17,3,20,21,19,23,25,24,26,31,34,35,36,38,32,33,37/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;s8;s9;s5;;s2s5;s6s13;s8;s7s16;s9s13;;s19;s19;s20;s21;s10s14;s11s15s16;s12s17s24;s22;s24;s25;;d3;s3s4;s22s23;s20;s21;s26;s18s23;s19s30;s1;s4;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;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;s35;s36;/rC:8.929,7.6295,0;7.9306,7.7083,0;9.3095,8.5542,0;7.6947,8.6817,0;7.6664,5.8597,0;4.1596,2.8652,0;5.0337,3.3612,0;4.1704,5.8837,0;1.5648,4.385,0;5.051,6.3826,0;2.4357,4.8877,0;7.6592,4.8496,0;2.4239,2.8766,0;6.7954,6.3765,0;3.296,3.3692,0;4.169,4.8763,0;5.0407,4.366,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.9227,5.8721,0;3.3006,4.3747,0;5.9154,4.8622,0;-1.4725,3.1448,0;6.787,5.3692,0;2.4305,3.8818,0;1.2841,-1.5333,0;10.282,8.787,0;8.5512,9.2067,0;0,2.0104,0;-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;3.6777,5.7986,0;4.0022,6.3545,0;1.0721,4.3001,0;1.3948,4.8551,0;4.7324,6.768,0;5.375,6.7634,0;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;3.7302,3.6172,0;4.1675,4.3763,0;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;7.0385,5.8014,0;6.5356,4.9371,0;7.2192,5.1178,0;2.677,3.4468,0;2.1841,4.3169,0;1.9955,3.6354,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;-1.9551,-1.2359,0;2.9122,.4164,0;6.8378,3.0355,0;

Duplicates ChEBI7522

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7522.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7522.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7522.sdf

Formula	C₃₀H₄₆O₈
MW	534.69
InChIKey	VPUNMTHWNSJUOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.73
logP	3.1102
PSA	114.68
MR	140.709
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.55529
PM7_Total_Energy_ev	-6669.18312
PM7_Electronic_Energy_ev	-71132.97336
PM7_Dipole_Debye	5.89964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.027
PM7_LUMO_Energy_ev	-0.164
PM7_COSMO_Area_square_ang	489.61
PM7_COSMO_Volue_cubic_ang	649.27
PM7_Electron_Affinity_ev	0.164
PM7_Ionization_Energy_ev	10.027
PM7_Energy_Gap_ev	9.863
PM7_Global_Hardness_ev	4.9315
PM7_Global_Softness_ev	0.2027780594139714
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-1.232875
PM7_Electrophilicity_ev	2.6324769593429993
OPENEYE_Name	3-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-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(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)C)O)OC)O)C)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]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C
InChI	1/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3
InChI_3D	1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1
AuxInfo	1/0/N:27,29,28,30,6,7,9,8,5,11,10,12,1,13,4,22,2,15,18,14,16,17,3,20,21,19,23,25,24,26,31,34,35,36,38,32,33,37/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;s8;s9;s5;;s2s5;s6s13;s8;s7s16;s9s13;;s19;s19;s20;s21;s10s14;s11s15s16;s12s17s24;s22;s24;s25;;d3;s3s4;s22s23;s20;s21;s26;s18s23;s19s30;s1;s4;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;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;s35;s36;/rC:8.929,7.6295,0;7.9306,7.7083,0;9.3095,8.5542,0;7.6947,8.6817,0;7.6664,5.8597,0;4.1596,2.8652,0;5.0337,3.3612,0;4.1704,5.8837,0;1.5648,4.385,0;5.051,6.3826,0;2.4357,4.8877,0;7.6592,4.8496,0;2.4239,2.8766,0;6.7954,6.3765,0;3.296,3.3692,0;4.169,4.8763,0;5.0407,4.366,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.9227,5.8721,0;3.3006,4.3747,0;5.9154,4.8622,0;-1.4725,3.1448,0;6.787,5.3692,0;2.4305,3.8818,0;1.2841,-1.5333,0;10.282,8.787,0;8.5512,9.2067,0;0,2.0104,0;-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;3.6777,5.7986,0;4.0022,6.3545,0;1.0721,4.3001,0;1.3948,4.8551,0;4.7324,6.768,0;5.375,6.7634,0;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;3.7302,3.6172,0;4.1675,4.3763,0;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;7.0385,5.8014,0;6.5356,4.9371,0;7.2192,5.1178,0;2.677,3.4468,0;2.1841,4.3169,0;1.9955,3.6354,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;-1.9551,-1.2359,0;2.9122,.4164,0;6.8378,3.0355,0;
Duplicates	ChEBI7522
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7522.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7522.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7522.sdf