CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27663 (7747)

Formula C₂₉H₄₂O₁₀

MW 550.64

InChIKey HULMNSIAKWANQO-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 13

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 0.89

logP 0.75

PSA 162.98

MR 137.379

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -435.1579

PM7_Total_Energy_ev -7082.65933

PM7_Electronic_Energy_ev -74902.64733

PM7_Dipole_Debye 4.90049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.402

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 483.34

PM7_COSMO_Volue_cubic_ang 639.39

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 10.402

PM7_Energy_Gap_ev 10.085

PM7_Global_Hardness_ev 5.0425

PM7_Global_Softness_ev 0.1983143282102132

PM7_Chemical_Potential_ev -5.3595

PM7_Electronigativity_ev 5.3595

PM7_Back_Donation_Energy_ev -1.260625

PM7_Electrophilicity_ev 2.848214204263758

OPENEYE_Name (3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-5,14-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-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-10-carbaldehyde

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6C(C(C(C(O6)C)O)O)O)C=O)O)C)O

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

InChI 1/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3

InChI_3D 1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1

AuxInfo 1/0/N:28,29,9,7,8,6,11,10,13,12,1,14,5,4,22,2,18,15,16,17,3,20,19,21,23,25,24,26,27,31,30,35,34,36,37,38,32,33,39/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;;s9;s7;s6;s8;;s2s6;s7;s8s16;s9s14;;s19;s19;s20;s21;s4s10s16;s11s15;s13s14s24;s12s17s25;s22;s25;d3;d4;s3s5;s22s23;s19;s20;s21;s26;s27;s18s23;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s34;s35;s36;s37;s38;/rC:9.1883,8.3332,0;8.1899,8.412,0;9.5688,9.2579,0;2.6898,4.5856,0;7.954,9.3854,0;7.9257,6.5634,0;4.4297,6.5874,0;5.293,4.065,0;1.8241,5.0887,0;2.695,5.5915,0;5.3103,7.0863,0;7.9185,5.5534,0;4.4189,3.5689,0;2.6832,3.5803,0;7.0546,7.0803,0;4.4283,5.5801,0;5.3,5.0698,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5599,5.0785,0;6.182,6.5759,0;3.5553,4.0729,0;6.1747,5.5659,0;-1.4725,3.1448,0;7.0463,6.073,0;10.5413,9.4907,0;2.6816,3.5856,0;8.8105,9.9104,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.4236,4.5689,0;6.6151,3.8722,0;1.2132,2.441,0;9.45,7.9072,0;2.2589,4.8391,0;7.7384,9.8366,0;7.4829,9.2178,0;8.1016,7.0315,0;8.4173,6.4723,0;3.937,6.5024,0;4.2614,7.0583,0;5.786,4.1483,0;5.4606,3.5939,0;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;8.4185,5.5498,0;7.9149,5.0534,0;4.7378,3.1838,0;4.0954,3.1877,0;3.0018,3.195,0;2.3598,3.199,0;6.7347,7.4645,0;4.8622,5.8285,0;5.3034,5.5697,0;1.3262,4.1724,0;-.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;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.4259,5.0689,0;7.0971,3.7392,0;

Duplicates ChEBI27663;ChEBI169635_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27663.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27663.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27663.sdf

Formula	C₂₉H₄₂O₁₀
MW	550.64
InChIKey	HULMNSIAKWANQO-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	13
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	0.89
logP	0.75
PSA	162.98
MR	137.379
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-435.1579
PM7_Total_Energy_ev	-7082.65933
PM7_Electronic_Energy_ev	-74902.64733
PM7_Dipole_Debye	4.90049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.402
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	483.34
PM7_COSMO_Volue_cubic_ang	639.39
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	10.402
PM7_Energy_Gap_ev	10.085
PM7_Global_Hardness_ev	5.0425
PM7_Global_Softness_ev	0.1983143282102132
PM7_Chemical_Potential_ev	-5.3595
PM7_Electronigativity_ev	5.3595
PM7_Back_Donation_Energy_ev	-1.260625
PM7_Electrophilicity_ev	2.848214204263758
OPENEYE_Name	(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-5,14-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-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6C(C(C(C(O6)C)O)O)O)C=O)O)C)O
Canonical_SMILES	O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3
InChI_3D	1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1
AuxInfo	1/0/N:28,29,9,7,8,6,11,10,13,12,1,14,5,4,22,2,18,15,16,17,3,20,19,21,23,25,24,26,27,31,30,35,34,36,37,38,32,33,39/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;;s9;s7;s6;s8;;s2s6;s7;s8s16;s9s14;;s19;s19;s20;s21;s4s10s16;s11s15;s13s14s24;s12s17s25;s22;s25;d3;d4;s3s5;s22s23;s19;s20;s21;s26;s27;s18s23;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s34;s35;s36;s37;s38;/rC:9.1883,8.3332,0;8.1899,8.412,0;9.5688,9.2579,0;2.6898,4.5856,0;7.954,9.3854,0;7.9257,6.5634,0;4.4297,6.5874,0;5.293,4.065,0;1.8241,5.0887,0;2.695,5.5915,0;5.3103,7.0863,0;7.9185,5.5534,0;4.4189,3.5689,0;2.6832,3.5803,0;7.0546,7.0803,0;4.4283,5.5801,0;5.3,5.0698,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5599,5.0785,0;6.182,6.5759,0;3.5553,4.0729,0;6.1747,5.5659,0;-1.4725,3.1448,0;7.0463,6.073,0;10.5413,9.4907,0;2.6816,3.5856,0;8.8105,9.9104,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.4236,4.5689,0;6.6151,3.8722,0;1.2132,2.441,0;9.45,7.9072,0;2.2589,4.8391,0;7.7384,9.8366,0;7.4829,9.2178,0;8.1016,7.0315,0;8.4173,6.4723,0;3.937,6.5024,0;4.2614,7.0583,0;5.786,4.1483,0;5.4606,3.5939,0;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;8.4185,5.5498,0;7.9149,5.0534,0;4.7378,3.1838,0;4.0954,3.1877,0;3.0018,3.195,0;2.3598,3.199,0;6.7347,7.4645,0;4.8622,5.8285,0;5.3034,5.5697,0;1.3262,4.1724,0;-.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;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.4259,5.0689,0;7.0971,3.7392,0;
Duplicates	ChEBI27663;ChEBI169635_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27663.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27663.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27663.sdf