CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183683_s0 (98467)

Formula C₂₉H₄₄O₉

MW 536.66

InChIKey CMHWMOGWFZWDMR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.15

logP 1.4285

PSA 145.91

MR 137.141

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.29695

PM7_Total_Energy_ev -6814.16285

PM7_Electronic_Energy_ev -71018.14556

PM7_Dipole_Debye 5.28521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.198

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 495.28

PM7_COSMO_Volue_cubic_ang 646.46

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 10.198

PM7_Energy_Gap_ev 9.734

PM7_Global_Hardness_ev 4.867

PM7_Global_Softness_ev 0.20546537908362442

PM7_Chemical_Potential_ev -5.331

PM7_Electronigativity_ev 5.331

PM7_Back_Donation_Energy_ev -1.21675

PM7_Electrophilicity_ev 2.919617937127594

OPENEYE_Name 3-[(3~{S},5~{R},8~{R},9~{S},10~{R},13~{S},14~{R},17~{R})-14-hydroxy-10,13-dimethyl-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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)CO)O)O)O)C)C)O

Canonical_SMILES OC[C@H]1O[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)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C29H44O9/c1-27-8-5-17(37-26-25(34)24(33)23(32)21(13-30)38-26)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)35)15-11-22(31)36-14-15/h11,16-21,23-26,30,32-35H,3-10,12-14H2,1-2H3

InChI_3D 1S/C29H44O9/c1-27-8-5-17(37-26-25(34)24(33)23(32)21(13-30)38-26)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)35)15-11-22(31)36-14-15/h11,16-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t16-,17+,18-,19+,20-,21-,23-,24+,25-,26-,27-,28+,29-/m1/s1

AuxInfo 1/0/N:28,27,6,7,9,8,5,11,10,12,1,13,29,4,2,15,18,14,16,17,22,3,20,19,21,23,25,24,26,37,30,34,33,35,36,31,38,32/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;s8;s9;s5;;s2s5;s6s13;s8;s7s16;s9s13;;s19;s19;s20;s21;s10s14;s11s15s16;s12s17s24;s24;s25;s22;d3;s3s4;s22s23;s19;s20;s21;s26;s29;s18s23;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;s33;s34;s35;s36;s37;/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;6.787,5.3692,0;2.4305,3.8818,0;-1.4725,3.1448,0;10.282,8.787,0;8.5512,9.2067,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;6.3558,3.1685,0;-1.8182,4.0831,0;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;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;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;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;6.8378,3.0355,0;-2.311,4.168,0;

Duplicates ChEBI183683_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183683_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183683_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183683_s0.sdf

Formula	C₂₉H₄₄O₉
MW	536.66
InChIKey	CMHWMOGWFZWDMR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.15
logP	1.4285
PSA	145.91
MR	137.141
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.29695
PM7_Total_Energy_ev	-6814.16285
PM7_Electronic_Energy_ev	-71018.14556
PM7_Dipole_Debye	5.28521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.198
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	495.28
PM7_COSMO_Volue_cubic_ang	646.46
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	10.198
PM7_Energy_Gap_ev	9.734
PM7_Global_Hardness_ev	4.867
PM7_Global_Softness_ev	0.20546537908362442
PM7_Chemical_Potential_ev	-5.331
PM7_Electronigativity_ev	5.331
PM7_Back_Donation_Energy_ev	-1.21675
PM7_Electrophilicity_ev	2.919617937127594
OPENEYE_Name	3-[(3~{S},5~{R},8~{R},9~{S},10~{R},13~{S},14~{R},17~{R})-14-hydroxy-10,13-dimethyl-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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)CO)O)O)O)C)C)O
Canonical_SMILES	OC[C@H]1O[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)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C29H44O9/c1-27-8-5-17(37-26-25(34)24(33)23(32)21(13-30)38-26)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)35)15-11-22(31)36-14-15/h11,16-21,23-26,30,32-35H,3-10,12-14H2,1-2H3
InChI_3D	1S/C29H44O9/c1-27-8-5-17(37-26-25(34)24(33)23(32)21(13-30)38-26)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)35)15-11-22(31)36-14-15/h11,16-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t16-,17+,18-,19+,20-,21-,23-,24+,25-,26-,27-,28+,29-/m1/s1
AuxInfo	1/0/N:28,27,6,7,9,8,5,11,10,12,1,13,29,4,2,15,18,14,16,17,22,3,20,19,21,23,25,24,26,37,30,34,33,35,36,31,38,32/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;s8;s9;s5;;s2s5;s6s13;s8;s7s16;s9s13;;s19;s19;s20;s21;s10s14;s11s15s16;s12s17s24;s24;s25;s22;d3;s3s4;s22s23;s19;s20;s21;s26;s29;s18s23;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;s33;s34;s35;s36;s37;/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;6.787,5.3692,0;2.4305,3.8818,0;-1.4725,3.1448,0;10.282,8.787,0;8.5512,9.2067,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;6.3558,3.1685,0;-1.8182,4.0831,0;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;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;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;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;6.8378,3.0355,0;-2.311,4.168,0;
Duplicates	ChEBI183683_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183683_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183683_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183683_s0.sdf