CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189972 (104081)

Formula C₂₉H₄₂O₁₁

MW 566.64

InChIKey AZOXLPPOBHVORY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.47

logP -0.2792

PSA 183.21

MR 138.541

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -467.23943

PM7_Total_Energy_ev -7377.56288

PM7_Electronic_Energy_ev -77310.7657

PM7_Dipole_Debye 7.15498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.194

PM7_LUMO_Energy_ev -0.208

PM7_COSMO_Area_square_ang 497.81

PM7_COSMO_Volue_cubic_ang 658.4

PM7_Electron_Affinity_ev 0.208

PM7_Ionization_Energy_ev 10.194

PM7_Energy_Gap_ev 9.986

PM7_Global_Hardness_ev 4.993

PM7_Global_Softness_ev 0.2002803925495694

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -1.24825

PM7_Electrophilicity_ev 2.7088324654516325

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

Canonical_SMILES O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[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/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,13-14,16-19,21-25,31,33-37H,3-8,10-12H2,1-2H3

InChI_3D 1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,13-14,16-19,21-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19-,21-,22+,23-,24-,25+,26-,27+,28+,29+/m1/s1

AuxInfo 1/0/N:28,29,8,7,6,9,11,10,1,13,12,5,4,22,2,17,14,15,18,3,16,20,19,21,23,25,24,26,27,31,34,30,36,35,37,38,39,32,33,40/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;s8;s6;s7;;;s2s6;s7;s15;s8s13;s12s16;;s19;s19;s20;s21;s4s9s16;s12s14;s11s13s24;s10s15s25;s22;s25;d3;d4;s3s5;s22s23;s18;s19;s20;s21;s26;s27;s17s23;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;s28;s28;s28;s29;s29;s29;s34;s35;s36;s37;s38;s39;/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;5.293,4.065,0;1.8241,5.0887,0;2.695,5.5915,0;7.9185,5.5534,0;4.4189,3.5689,0;5.3103,7.0863,0;2.6832,3.5803,0;7.0546,7.0803,0;5.3,5.0698,0;4.4283,5.5801,0;1.8182,4.0831,0;4.4297,6.5874,0;;-.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;1.8279,5.0927,0;8.8105,9.9104,0;0,2.0104,0;3.8408,8.2354,0;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;2.6857,4.0856,0;7.7384,9.8366,0;7.4829,9.2178,0;8.1016,7.0315,0;8.4173,6.4723,0;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;8.4185,5.5498,0;7.9149,5.0534,0;4.7378,3.1838,0;4.0954,3.1877,0;4.9917,7.4717,0;5.6342,7.4672,0;3.0018,3.195,0;2.3598,3.199,0;6.7347,7.4645,0;5.3034,5.5697,0;4.8622,5.8285,0;1.3262,4.1724,0;3.937,6.5024,0;-.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;3.3489,8.3251,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.4259,5.0689,0;7.0971,3.7392,0;

Duplicates ChEBI189972

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189972.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189972.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189972.sdf

Formula	C₂₉H₄₂O₁₁
MW	566.64
InChIKey	AZOXLPPOBHVORY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.47
logP	-0.2792
PSA	183.21
MR	138.541
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-467.23943
PM7_Total_Energy_ev	-7377.56288
PM7_Electronic_Energy_ev	-77310.7657
PM7_Dipole_Debye	7.15498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.194
PM7_LUMO_Energy_ev	-0.208
PM7_COSMO_Area_square_ang	497.81
PM7_COSMO_Volue_cubic_ang	658.4
PM7_Electron_Affinity_ev	0.208
PM7_Ionization_Energy_ev	10.194
PM7_Energy_Gap_ev	9.986
PM7_Global_Hardness_ev	4.993
PM7_Global_Softness_ev	0.2002803925495694
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-1.24825
PM7_Electrophilicity_ev	2.7088324654516325
OPENEYE_Name	(3~{S},5~{S},8~{R},9~{S},10~{S},11~{R},13~{R},14~{S},17~{R})-5,11,14-trihydroxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-3-[(2~{R},3~{R},4~{R},5~{R},6~{R})-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(CC(C4C3CCC5(C4(CCC(C5)OC6C(C(C(C(O6)C)O)O)O)C=O)O)O)C)O
Canonical_SMILES	O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[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/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,13-14,16-19,21-25,31,33-37H,3-8,10-12H2,1-2H3
InChI_3D	1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,13-14,16-19,21-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19-,21-,22+,23-,24-,25+,26-,27+,28+,29+/m1/s1
AuxInfo	1/0/N:28,29,8,7,6,9,11,10,1,13,12,5,4,22,2,17,14,15,18,3,16,20,19,21,23,25,24,26,27,31,34,30,36,35,37,38,39,32,33,40/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;s8;s6;s7;;;s2s6;s7;s15;s8s13;s12s16;;s19;s19;s20;s21;s4s9s16;s12s14;s11s13s24;s10s15s25;s22;s25;d3;d4;s3s5;s22s23;s18;s19;s20;s21;s26;s27;s17s23;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;s28;s28;s28;s29;s29;s29;s34;s35;s36;s37;s38;s39;/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;5.293,4.065,0;1.8241,5.0887,0;2.695,5.5915,0;7.9185,5.5534,0;4.4189,3.5689,0;5.3103,7.0863,0;2.6832,3.5803,0;7.0546,7.0803,0;5.3,5.0698,0;4.4283,5.5801,0;1.8182,4.0831,0;4.4297,6.5874,0;;-.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;1.8279,5.0927,0;8.8105,9.9104,0;0,2.0104,0;3.8408,8.2354,0;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;2.6857,4.0856,0;7.7384,9.8366,0;7.4829,9.2178,0;8.1016,7.0315,0;8.4173,6.4723,0;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;8.4185,5.5498,0;7.9149,5.0534,0;4.7378,3.1838,0;4.0954,3.1877,0;4.9917,7.4717,0;5.6342,7.4672,0;3.0018,3.195,0;2.3598,3.199,0;6.7347,7.4645,0;5.3034,5.5697,0;4.8622,5.8285,0;1.3262,4.1724,0;3.937,6.5024,0;-.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;3.3489,8.3251,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.4259,5.0689,0;7.0971,3.7392,0;
Duplicates	ChEBI189972
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189972.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189972.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189972.sdf