CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3115 (1028)

Formula C₂₉H₄₄O₁₀

MW 552.66

InChIKey WRORFDCUNLGVJF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 14

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 0.41

logP 0.5418

PSA 166.14

MR 138.341

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -451.50544

PM7_Total_Energy_ev -7110.00259

PM7_Electronic_Energy_ev -75689.29531

PM7_Dipole_Debye 7.52896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.105

PM7_LUMO_Energy_ev -0.29

PM7_COSMO_Area_square_ang 481.99

PM7_COSMO_Volue_cubic_ang 650.7

PM7_Electron_Affinity_ev 0.29

PM7_Ionization_Energy_ev 10.105

PM7_Energy_Gap_ev 9.815

PM7_Global_Hardness_ev 4.9075

PM7_Global_Softness_ev 0.20376974019358127

PM7_Chemical_Potential_ev -5.1975

PM7_Electronigativity_ev 5.1975

PM7_Back_Donation_Energy_ev -1.226875

PM7_Electrophilicity_ev 2.75231851757514

OPENEYE_Name 3-[(3~{S},5~{S},8~{R},9~{S},10~{R},11~{R},13~{R},14~{S},17~{R})-5,11,14-trihydroxy-10,13-dimethyl-3-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-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(CC(C4C3CCC5(C4(CCC(C5)OC6C(C(C(C(O6)C)O)O)O)C)O)O)C)O

Canonical_SMILES O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)C[C@@H](O)[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O)O

InChI 1/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3

InChI_3D 1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19+,21+,22+,23+,24+,25-,26+,27+,28-,29-/m0/s1

AuxInfo 1/0/N:27,28,29,7,6,5,8,10,9,1,12,11,4,21,2,16,13,14,17,3,15,19,18,20,22,23,24,25,26,33,30,35,34,36,37,38,31,32,39/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;s5;s6;;;s2s5;s6;s14;s7s12;s11s15;;s18;s18;s19;s20;s8s15;s11s13;s10s12s23;s9s14s24;s21;s23;s24;d3;s3s4;s21s22;s17;s18;s19;s20;s25;s26;s16s22;s1;s4;s4;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;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;s34;s35;s36;s37;s38;/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;5.0337,3.3612,0;1.5648,4.385,0;2.4357,4.8877,0;7.6592,4.8496,0;4.1596,2.8652,0;5.051,6.3826,0;2.4239,2.8766,0;6.7954,6.3765,0;5.0407,4.366,0;4.169,4.8763,0;1.5589,3.3794,0;4.1704,5.8837,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.3006,4.3747,0;5.9227,5.8721,0;3.296,3.3692,0;5.9154,4.8622,0;-1.4725,3.1448,0;2.4305,3.8818,0;6.787,5.3692,0;10.282,8.787,0;8.5512,9.2067,0;0,2.0104,0;3.5815,7.5316,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.1643,3.8652,0;6.3558,3.1685,0;1.2132,2.441,0;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;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;4.4786,2.4801,0;3.8361,2.4839,0;4.7324,6.768,0;5.375,6.7634,0;2.7425,2.4912,0;2.1005,2.4952,0;6.4754,6.7607,0;5.0441,4.866,0;4.6029,5.1247,0;1.067,3.4686,0;3.6777,5.7986,0;-.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;3.0897,7.6213,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.1666,4.3651,0;6.8378,3.0355,0;

Duplicates ChEBI3115;ChEBI27799;ChEBI176017_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3115.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3115.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3115.sdf

Formula	C₂₉H₄₄O₁₀
MW	552.66
InChIKey	WRORFDCUNLGVJF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	14
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	0.41
logP	0.5418
PSA	166.14
MR	138.341
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-451.50544
PM7_Total_Energy_ev	-7110.00259
PM7_Electronic_Energy_ev	-75689.29531
PM7_Dipole_Debye	7.52896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.105
PM7_LUMO_Energy_ev	-0.29
PM7_COSMO_Area_square_ang	481.99
PM7_COSMO_Volue_cubic_ang	650.7
PM7_Electron_Affinity_ev	0.29
PM7_Ionization_Energy_ev	10.105
PM7_Energy_Gap_ev	9.815
PM7_Global_Hardness_ev	4.9075
PM7_Global_Softness_ev	0.20376974019358127
PM7_Chemical_Potential_ev	-5.1975
PM7_Electronigativity_ev	5.1975
PM7_Back_Donation_Energy_ev	-1.226875
PM7_Electrophilicity_ev	2.75231851757514
OPENEYE_Name	3-[(3~{S},5~{S},8~{R},9~{S},10~{R},11~{R},13~{R},14~{S},17~{R})-5,11,14-trihydroxy-10,13-dimethyl-3-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-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(CC(C4C3CCC5(C4(CCC(C5)OC6C(C(C(C(O6)C)O)O)O)C)O)O)C)O
Canonical_SMILES	O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)C[C@@H](O)[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O)O
InChI	1/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3
InChI_3D	1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19+,21+,22+,23+,24+,25-,26+,27+,28-,29-/m0/s1
AuxInfo	1/0/N:27,28,29,7,6,5,8,10,9,1,12,11,4,21,2,16,13,14,17,3,15,19,18,20,22,23,24,25,26,33,30,35,34,36,37,38,31,32,39/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;s5;s6;;;s2s5;s6;s14;s7s12;s11s15;;s18;s18;s19;s20;s8s15;s11s13;s10s12s23;s9s14s24;s21;s23;s24;d3;s3s4;s21s22;s17;s18;s19;s20;s25;s26;s16s22;s1;s4;s4;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;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;s34;s35;s36;s37;s38;/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;5.0337,3.3612,0;1.5648,4.385,0;2.4357,4.8877,0;7.6592,4.8496,0;4.1596,2.8652,0;5.051,6.3826,0;2.4239,2.8766,0;6.7954,6.3765,0;5.0407,4.366,0;4.169,4.8763,0;1.5589,3.3794,0;4.1704,5.8837,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.3006,4.3747,0;5.9227,5.8721,0;3.296,3.3692,0;5.9154,4.8622,0;-1.4725,3.1448,0;2.4305,3.8818,0;6.787,5.3692,0;10.282,8.787,0;8.5512,9.2067,0;0,2.0104,0;3.5815,7.5316,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.1643,3.8652,0;6.3558,3.1685,0;1.2132,2.441,0;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;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;4.4786,2.4801,0;3.8361,2.4839,0;4.7324,6.768,0;5.375,6.7634,0;2.7425,2.4912,0;2.1005,2.4952,0;6.4754,6.7607,0;5.0441,4.866,0;4.6029,5.1247,0;1.067,3.4686,0;3.6777,5.7986,0;-.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;3.0897,7.6213,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.1666,4.3651,0;6.8378,3.0355,0;
Duplicates	ChEBI3115;ChEBI27799;ChEBI176017_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3115.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3115.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3115.sdf