CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186293 (100837)

Formula C₂₈H₄₀O₉

MW 520.62

InChIKey DMAZCUJZFYKTRY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.8

logP 0.92

PSA 153.75

MR 131.563

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -393.75661

PM7_Total_Energy_ev -6637.4716

PM7_Electronic_Energy_ev -71368.49612

PM7_Dipole_Debye 5.82835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 448.24

PM7_COSMO_Volue_cubic_ang 604.65

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 9.506

PM7_Global_Hardness_ev 4.753

PM7_Global_Softness_ev 0.2103934357248054

PM7_Chemical_Potential_ev -4.983

PM7_Electronigativity_ev 4.983

PM7_Back_Donation_Energy_ev -1.18825

PM7_Electrophilicity_ev 2.612064906374921

OPENEYE_Name (1~{S},3~{R},4~{R},7~{S},8~{S},11~{S},12~{R},15~{R},16~{S},17~{R})-7-[(1~{S})-1-[(2~{R})-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxy-ethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0^{3,11}.0^{4,8}.0^{12,17}]octadecan-13-one

SMILES C1(=C(CC(OC1=O)C(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)O5)C)O)C)O)O)(C)O)C)C

Canonical_SMILES CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@]3([C@]1(C)C(=O)C[C@@H](O2)[C@@H]3O)O)O)(O)C

InChI 1/C28H40O9/c1-13-10-19(37-22(31)14(13)2)25(5,32)27(34)9-8-26(33)16-11-20-28(35)21(30)17(36-20)12-18(29)24(28,4)15(16)6-7-23(26,27)3/h15-17,19-21,30,32-35H,6-12H2,1-5H3

InChI_3D 1S/C28H40O9/c1-13-10-19(37-22(31)14(13)2)25(5,32)27(34)9-8-26(33)16-11-20-28(35)21(30)17(36-20)12-18(29)24(28,4)15(16)6-7-23(26,27)3/h15-17,19-21,30,32-35H,6-12H2,1-5H3/t15-,16+,17+,19+,20-,21-,23-,24-,25-,26+,27-,28-/m0/s1

AuxInfo 1/0/N:24,23,26,25,27,7,8,9,10,5,11,6,2,1,12,13,14,4,17,15,16,3,19,18,28,20,22,21,30,33,29,37,34,36,35,32,31/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;;s7;;s9;;s7;s11s12;s6;s11;s14;s5;s4s12;s8;s9s13s19;s15s16s18;s10s19;s1;s2;s18;s19;;s17s22s27;d3;d4;s3s17;s14s15;s16;s20;s21;s22;s28;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s33;s34;s35;s36;s37;/rC:-.8675,.4975,0;;-.8675,1.5027,0;5.6421,9.4131,0;.8675,.4975,0;5.914,8.4507,0;6.6811,11.7222,0;7.3786,12.4388,0;2.9468,5.2426,0;1.9613,5.0728,0;4.7924,5.024,0;6.953,10.7598,0;4.3821,4.1121,0;6.7408,7.8883,0;5.6929,5.4589,0;6.6671,6.891,0;.8675,1.5027,0;6.0524,10.325,0;8.3479,12.193,0;3.4128,4.3578,0;5.7666,6.4561,0;1.8182,4.0831,0;-1.7328,-.0038,0;0,-1,0;6.7691,9.6275,0;9.1792,12.749,0;2.4108,2.7991,0;1.4725,3.1448,0;-1.735,2.0001,0;4.6448,9.4867,0;0,2.0104,0;7.7357,7.9889,0;7.6621,6.9916,0;3.8885,2.6737,0;4.9398,7.0186,0;.1219,4.5132,0;.5342,3.4905,0;1.36,.5838,0;1.0376,.0273,0;5.7631,7.974,0;5.414,8.4585,0;6.2309,11.5047,0;6.3888,12.1278,0;6.9652,12.72,0;7.5838,12.8947,0;2.8108,5.7238,0;3.4111,5.4281,0;1.4617,5.0923,0;1.9284,5.5718,0;4.2968,5.0898,0;4.7133,5.5177,0;7.3017,11.1181,0;4.8807,4.0753,0;6.8637,8.3729,0;6.1776,5.336,0;6.8031,6.4098,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;.5,-1,0;0,-1.5,0;-.5,-1,0;7.1178,9.9858,0;6.4203,9.2692,0;7.1274,9.2788,0;8.9012,13.1646,0;9.4571,12.3333,0;9.5948,13.0269,0;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;7.9544,6.5859,0;4.3732,2.5509,0;4.4895,6.8012,0;-.0141,4.9943,0;.1499,3.1706,0;

Duplicates ChEBI186293

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186293.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186293.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186293.sdf

Formula	C₂₈H₄₀O₉
MW	520.62
InChIKey	DMAZCUJZFYKTRY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.8
logP	0.92
PSA	153.75
MR	131.563
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-393.75661
PM7_Total_Energy_ev	-6637.4716
PM7_Electronic_Energy_ev	-71368.49612
PM7_Dipole_Debye	5.82835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	448.24
PM7_COSMO_Volue_cubic_ang	604.65
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	9.506
PM7_Global_Hardness_ev	4.753
PM7_Global_Softness_ev	0.2103934357248054
PM7_Chemical_Potential_ev	-4.983
PM7_Electronigativity_ev	4.983
PM7_Back_Donation_Energy_ev	-1.18825
PM7_Electrophilicity_ev	2.612064906374921
OPENEYE_Name	(1~{S},3~{R},4~{R},7~{S},8~{S},11~{S},12~{R},15~{R},16~{S},17~{R})-7-[(1~{S})-1-[(2~{R})-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxy-ethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0^{3,11}.0^{4,8}.0^{12,17}]octadecan-13-one
SMILES	C1(=C(CC(OC1=O)C(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)O5)C)O)C)O)O)(C)O)C)C
Canonical_SMILES	CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@]3([C@]1(C)C(=O)C[C@@H](O2)[C@@H]3O)O)O)(O)C
InChI	1/C28H40O9/c1-13-10-19(37-22(31)14(13)2)25(5,32)27(34)9-8-26(33)16-11-20-28(35)21(30)17(36-20)12-18(29)24(28,4)15(16)6-7-23(26,27)3/h15-17,19-21,30,32-35H,6-12H2,1-5H3
InChI_3D	1S/C28H40O9/c1-13-10-19(37-22(31)14(13)2)25(5,32)27(34)9-8-26(33)16-11-20-28(35)21(30)17(36-20)12-18(29)24(28,4)15(16)6-7-23(26,27)3/h15-17,19-21,30,32-35H,6-12H2,1-5H3/t15-,16+,17+,19+,20-,21-,23-,24-,25-,26+,27-,28-/m0/s1
AuxInfo	1/0/N:24,23,26,25,27,7,8,9,10,5,11,6,2,1,12,13,14,4,17,15,16,3,19,18,28,20,22,21,30,33,29,37,34,36,35,32,31/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;;s7;;s9;;s7;s11s12;s6;s11;s14;s5;s4s12;s8;s9s13s19;s15s16s18;s10s19;s1;s2;s18;s19;;s17s22s27;d3;d4;s3s17;s14s15;s16;s20;s21;s22;s28;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s33;s34;s35;s36;s37;/rC:-.8675,.4975,0;;-.8675,1.5027,0;5.6421,9.4131,0;.8675,.4975,0;5.914,8.4507,0;6.6811,11.7222,0;7.3786,12.4388,0;2.9468,5.2426,0;1.9613,5.0728,0;4.7924,5.024,0;6.953,10.7598,0;4.3821,4.1121,0;6.7408,7.8883,0;5.6929,5.4589,0;6.6671,6.891,0;.8675,1.5027,0;6.0524,10.325,0;8.3479,12.193,0;3.4128,4.3578,0;5.7666,6.4561,0;1.8182,4.0831,0;-1.7328,-.0038,0;0,-1,0;6.7691,9.6275,0;9.1792,12.749,0;2.4108,2.7991,0;1.4725,3.1448,0;-1.735,2.0001,0;4.6448,9.4867,0;0,2.0104,0;7.7357,7.9889,0;7.6621,6.9916,0;3.8885,2.6737,0;4.9398,7.0186,0;.1219,4.5132,0;.5342,3.4905,0;1.36,.5838,0;1.0376,.0273,0;5.7631,7.974,0;5.414,8.4585,0;6.2309,11.5047,0;6.3888,12.1278,0;6.9652,12.72,0;7.5838,12.8947,0;2.8108,5.7238,0;3.4111,5.4281,0;1.4617,5.0923,0;1.9284,5.5718,0;4.2968,5.0898,0;4.7133,5.5177,0;7.3017,11.1181,0;4.8807,4.0753,0;6.8637,8.3729,0;6.1776,5.336,0;6.8031,6.4098,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;.5,-1,0;0,-1.5,0;-.5,-1,0;7.1178,9.9858,0;6.4203,9.2692,0;7.1274,9.2788,0;8.9012,13.1646,0;9.4571,12.3333,0;9.5948,13.0269,0;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;7.9544,6.5859,0;4.3732,2.5509,0;4.4895,6.8012,0;-.0141,4.9943,0;.1499,3.1706,0;
Duplicates	ChEBI186293
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186293.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186293.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186293.sdf