CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186091 (100653)

Formula C₂₀H₃₂O₆

MW 368.47

InChIKey VUMZHZYKXUYIHM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP 0.1847

PSA 113.68

MR 94.172

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.7448

PM7_Total_Energy_ev -4660.10107

PM7_Electronic_Energy_ev -44093.75886

PM7_Dipole_Debye 3.59067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.893

PM7_LUMO_Energy_ev 2.189

PM7_COSMO_Area_square_ang 324.89

PM7_COSMO_Volue_cubic_ang 435.31

PM7_Electron_Affinity_ev -2.189

PM7_Ionization_Energy_ev 9.893

PM7_Energy_Gap_ev 12.082

PM7_Global_Hardness_ev 6.041

PM7_Global_Softness_ev 0.16553550736633008

PM7_Chemical_Potential_ev -3.852

PM7_Electronigativity_ev 3.852

PM7_Back_Donation_Energy_ev -1.51025

PM7_Electrophilicity_ev 1.2280999834464492

OPENEYE_Name (1~{S},3~{S},4~{R},6~{R},8~{S},9~{S},10~{R},11~{R},14~{R},15~{R},17~{R})-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0^{1,11}.0^{4,9}.0^{6,8}]heptadecane-3,4,10,15,17-pentol

SMILES C1CC2C3(CC(C4(C(C2(C)O)C5C(C4(C)C)O5)O)O)CC(C1C3O)(C)O

Canonical_SMILES O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1([C@H]([C@]3(C)O)[C@H]3[C@@H](C1(C)C)O3)O)C[C@@]2(C)O

InChI 1/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3

InChI_3D 1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10+,11+,12+,13+,14-,15+,17-,18-,19+,20-/m1/s1

AuxInfo 1/0/N:17,18,19,20,1,2,3,4,5,6,10,8,7,11,9,14,15,16,12,13,22,23,25,26,24,21/E:(1,2)/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;;s7;s8;s3;s5;s3s4s6s11;s7s10;s9s13;s4s5;s6s7;s14;s14;s15;s16;s8s9;s10;s11;s13;s15;s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;s24;s25;s26;/rC:;.4985,-.8677,0;-1.639,-2.535,0;-1.9547,-1.3668,0;-1.0053,0,0;-.0022,-1.7333,0;.4244,-3.513,0;1.1253,-4.2443,0;.6507,-5.1368,0;-1.4059,-3.5228,0;-.4052,-.928,0;-1.0108,-1.7371,0;-.4877,-3.9538,0;-.3503,-4.9575,0;-1.9497,-.3615,0;.6365,-2.5228,0;-.423,-5.9549,0;-2.0994,-5.0128,0;-3.6874,-.5685,0;2.2216,-3.2643,0;1.6609,-5.1016,0;-3.1558,-3.5372,0;.8625,-2.1344,0;-.4934,-2.9538,0;-2.3692,1.3375,0;1.7151,-1.1447,0;-.0865,.4925,0;.4701,.1703,0;.8821,-.547,0;.8811,-1.1896,0;-2.088,-2.7551,0;-1.9533,-2.1462,0;-2.0788,-1.8511,0;-2.4506,-1.303,0;-1.0962,.4917,0;-.2167,-2.1849,0;.0312,-3.2042,0;1.5199,-3.9372,0;.4321,-4.6871,0;-1.5127,-4.0113,0;-.0202,-.6089,0;.0756,-5.9912,0;-.9217,-5.9185,0;-.4594,-6.4535,0;-2.0836,-5.5126,0;-2.5992,-5.0286,0;-2.1152,-4.5131,0;-3.6283,-1.065,0;-3.7466,-.072,0;-4.1839,-.6276,0;2.4335,-2.8114,0;2.0098,-3.7172,0;2.6745,-3.4762,0;-3.4023,-3.9722,0;.7451,-2.6204,0;-.9278,-2.7063,0;-2.0087,1.684,0;2.2101,-1.2147,0;

Duplicates ChEBI186091

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186091.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186091.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186091.sdf

Formula	C₂₀H₃₂O₆
MW	368.47
InChIKey	VUMZHZYKXUYIHM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	0.1847
PSA	113.68
MR	94.172
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.7448
PM7_Total_Energy_ev	-4660.10107
PM7_Electronic_Energy_ev	-44093.75886
PM7_Dipole_Debye	3.59067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.893
PM7_LUMO_Energy_ev	2.189
PM7_COSMO_Area_square_ang	324.89
PM7_COSMO_Volue_cubic_ang	435.31
PM7_Electron_Affinity_ev	-2.189
PM7_Ionization_Energy_ev	9.893
PM7_Energy_Gap_ev	12.082
PM7_Global_Hardness_ev	6.041
PM7_Global_Softness_ev	0.16553550736633008
PM7_Chemical_Potential_ev	-3.852
PM7_Electronigativity_ev	3.852
PM7_Back_Donation_Energy_ev	-1.51025
PM7_Electrophilicity_ev	1.2280999834464492
OPENEYE_Name	(1~{S},3~{S},4~{R},6~{R},8~{S},9~{S},10~{R},11~{R},14~{R},15~{R},17~{R})-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.0^{1,11}.0^{4,9}.0^{6,8}]heptadecane-3,4,10,15,17-pentol
SMILES	C1CC2C3(CC(C4(C(C2(C)O)C5C(C4(C)C)O5)O)O)CC(C1C3O)(C)O
Canonical_SMILES	O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1([C@H]([C@]3(C)O)[C@H]3[C@@H](C1(C)C)O3)O)C[C@@]2(C)O
InChI	1/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3
InChI_3D	1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10+,11+,12+,13+,14-,15+,17-,18-,19+,20-/m1/s1
AuxInfo	1/0/N:17,18,19,20,1,2,3,4,5,6,10,8,7,11,9,14,15,16,12,13,22,23,25,26,24,21/E:(1,2)/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;;s7;s8;s3;s5;s3s4s6s11;s7s10;s9s13;s4s5;s6s7;s14;s14;s15;s16;s8s9;s10;s11;s13;s15;s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;s24;s25;s26;/rC:;.4985,-.8677,0;-1.639,-2.535,0;-1.9547,-1.3668,0;-1.0053,0,0;-.0022,-1.7333,0;.4244,-3.513,0;1.1253,-4.2443,0;.6507,-5.1368,0;-1.4059,-3.5228,0;-.4052,-.928,0;-1.0108,-1.7371,0;-.4877,-3.9538,0;-.3503,-4.9575,0;-1.9497,-.3615,0;.6365,-2.5228,0;-.423,-5.9549,0;-2.0994,-5.0128,0;-3.6874,-.5685,0;2.2216,-3.2643,0;1.6609,-5.1016,0;-3.1558,-3.5372,0;.8625,-2.1344,0;-.4934,-2.9538,0;-2.3692,1.3375,0;1.7151,-1.1447,0;-.0865,.4925,0;.4701,.1703,0;.8821,-.547,0;.8811,-1.1896,0;-2.088,-2.7551,0;-1.9533,-2.1462,0;-2.0788,-1.8511,0;-2.4506,-1.303,0;-1.0962,.4917,0;-.2167,-2.1849,0;.0312,-3.2042,0;1.5199,-3.9372,0;.4321,-4.6871,0;-1.5127,-4.0113,0;-.0202,-.6089,0;.0756,-5.9912,0;-.9217,-5.9185,0;-.4594,-6.4535,0;-2.0836,-5.5126,0;-2.5992,-5.0286,0;-2.1152,-4.5131,0;-3.6283,-1.065,0;-3.7466,-.072,0;-4.1839,-.6276,0;2.4335,-2.8114,0;2.0098,-3.7172,0;2.6745,-3.4762,0;-3.4023,-3.9722,0;.7451,-2.6204,0;-.9278,-2.7063,0;-2.0087,1.684,0;2.2101,-1.2147,0;
Duplicates	ChEBI186091
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186091.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186091.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186091.sdf