CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193000 (106461)

Formula C₂₀H₂₈O₄

MW 332.44

InChIKey NDPVYKDORPXALK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 2.4354

PSA 58.92

MR 92.0256

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.91473

PM7_Total_Energy_ev -4016.20099

PM7_Electronic_Energy_ev -34929.41654

PM7_Dipole_Debye 2.19647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev 0.403

PM7_COSMO_Area_square_ang 342.93

PM7_COSMO_Volue_cubic_ang 420.03

PM7_Electron_Affinity_ev -0.403

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 9.67

PM7_Global_Hardness_ev 4.835

PM7_Global_Softness_ev 0.20682523267838676

PM7_Chemical_Potential_ev -4.432

PM7_Electronigativity_ev 4.432

PM7_Back_Donation_Energy_ev -1.20875

PM7_Electrophilicity_ev 2.0312951396070322

OPENEYE_Name (1~{R},3~{R},4~{R},5~{R},6~{S},7~{R},9~{R})-2,2,6,7-tetramethyl-9-(m-tolylmethyl)-8,10-dioxatricyclo[5.2.1.0^{1,5}]decane-3,4-diol

SMILES c1cc(cc(c1)CC2C34C(C(C(O2)(O3)C)C)C(C(C4(C)C)O)O)C

Canonical_SMILES Cc1cccc(c1)C[C@H]1O[C@@]2(O[C@]31[C@H]([C@@H]2C)[C@H]([C@@H](C3(C)C)O)O)C

InChI 1/C20H28O4/c1-11-7-6-8-13(9-11)10-14-20-15(12(2)19(5,23-14)24-20)16(21)17(22)18(20,3)4/h6-9,12,14-17,21-22H,10H2,1-5H3

InChI_3D 1S/C20H28O4/c1-11-7-6-8-13(9-11)10-14-20-15(12(2)19(5,23-14)24-20)16(21)17(22)18(20,3)4/h6-9,12,14-17,21-22H,10H2,1-5H3/t12-,14+,15+,16+,17-,19+,20+/m0/s1

AuxInfo 1/0/N:15,16,17,18,19,1,2,3,4,20,5,8,6,11,7,9,10,13,14,12,23,24,21,22/E:(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s9;;s7s11;s10s12;s8;s5;s8;s13;s13;s14;s6s11;s11s14;s12s14;s9;s10;s1;s2;s3;s4;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;/rC:6.8742,3.3801,0;7.5172,2.6142,0;5.8849,3.2025,0;6.1914,1.4948,0;7.1808,1.6724,0;5.5384,2.2589,0;.3313,1.6405,0;.3313,2.6615,0;-.4303,.9407,0;;2.0935,1.6405,0;1.2322,1.1325,0;1.0275,.1187,0;1.2124,3.1772,0;7.8271,.9093,0;-.0144,3.5998,0;2.7697,-.0464,0;1.0455,-1.6312,0;1.2124,4.9272,0;3.816,1.9497,0;2.0935,2.6615,0;1.6449,2.1407,0;-1.2912,.432,0;.2179,-.976,0;7.0445,3.8502,0;8.0093,2.7025,0;5.5634,3.5855,0;6.0233,1.0239,0;-.1265,1.8416,0;-.1609,2.5737,0;-.7283,1.3422,0;-.4739,-.1593,0;2.2674,1.1717,0;7.4455,.5862,0;8.2086,1.2324,0;8.1502,.5277,0;.4547,3.7727,0;-.4836,3.427,0;-.1873,4.069,0;2.8169,.4514,0;2.7225,-.5442,0;3.2675,-.0936,0;1.5454,-1.6261,0;.5455,-1.6363,0;1.0506,-2.1312,0;1.7124,4.9272,0;.7124,4.9272,0;1.2124,5.4272,0;3.9043,1.4576,0;3.7276,2.4419,0;-1.7267,.6776,0;-.1502,-1.3143,0;

Duplicates ChEBI193000;ChEBI193001

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193000.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193000.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193000.sdf

Formula	C₂₀H₂₈O₄
MW	332.44
InChIKey	NDPVYKDORPXALK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	2.4354
PSA	58.92
MR	92.0256
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.91473
PM7_Total_Energy_ev	-4016.20099
PM7_Electronic_Energy_ev	-34929.41654
PM7_Dipole_Debye	2.19647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	0.403
PM7_COSMO_Area_square_ang	342.93
PM7_COSMO_Volue_cubic_ang	420.03
PM7_Electron_Affinity_ev	-0.403
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	9.67
PM7_Global_Hardness_ev	4.835
PM7_Global_Softness_ev	0.20682523267838676
PM7_Chemical_Potential_ev	-4.432
PM7_Electronigativity_ev	4.432
PM7_Back_Donation_Energy_ev	-1.20875
PM7_Electrophilicity_ev	2.0312951396070322
OPENEYE_Name	(1~{R},3~{R},4~{R},5~{R},6~{S},7~{R},9~{R})-2,2,6,7-tetramethyl-9-(m-tolylmethyl)-8,10-dioxatricyclo[5.2.1.0^{1,5}]decane-3,4-diol
SMILES	c1cc(cc(c1)CC2C34C(C(C(O2)(O3)C)C)C(C(C4(C)C)O)O)C
Canonical_SMILES	Cc1cccc(c1)C[C@H]1O[C@@]2(O[C@]31[C@H]([C@@H]2C)[C@H]([C@@H](C3(C)C)O)O)C
InChI	1/C20H28O4/c1-11-7-6-8-13(9-11)10-14-20-15(12(2)19(5,23-14)24-20)16(21)17(22)18(20,3)4/h6-9,12,14-17,21-22H,10H2,1-5H3
InChI_3D	1S/C20H28O4/c1-11-7-6-8-13(9-11)10-14-20-15(12(2)19(5,23-14)24-20)16(21)17(22)18(20,3)4/h6-9,12,14-17,21-22H,10H2,1-5H3/t12-,14+,15+,16+,17-,19+,20+/m0/s1
AuxInfo	1/0/N:15,16,17,18,19,1,2,3,4,20,5,8,6,11,7,9,10,13,14,12,23,24,21,22/E:(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s9;;s7s11;s10s12;s8;s5;s8;s13;s13;s14;s6s11;s11s14;s12s14;s9;s10;s1;s2;s3;s4;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;/rC:6.8742,3.3801,0;7.5172,2.6142,0;5.8849,3.2025,0;6.1914,1.4948,0;7.1808,1.6724,0;5.5384,2.2589,0;.3313,1.6405,0;.3313,2.6615,0;-.4303,.9407,0;;2.0935,1.6405,0;1.2322,1.1325,0;1.0275,.1187,0;1.2124,3.1772,0;7.8271,.9093,0;-.0144,3.5998,0;2.7697,-.0464,0;1.0455,-1.6312,0;1.2124,4.9272,0;3.816,1.9497,0;2.0935,2.6615,0;1.6449,2.1407,0;-1.2912,.432,0;.2179,-.976,0;7.0445,3.8502,0;8.0093,2.7025,0;5.5634,3.5855,0;6.0233,1.0239,0;-.1265,1.8416,0;-.1609,2.5737,0;-.7283,1.3422,0;-.4739,-.1593,0;2.2674,1.1717,0;7.4455,.5862,0;8.2086,1.2324,0;8.1502,.5277,0;.4547,3.7727,0;-.4836,3.427,0;-.1873,4.069,0;2.8169,.4514,0;2.7225,-.5442,0;3.2675,-.0936,0;1.5454,-1.6261,0;.5455,-1.6363,0;1.0506,-2.1312,0;1.7124,4.9272,0;.7124,4.9272,0;1.2124,5.4272,0;3.9043,1.4576,0;3.7276,2.4419,0;-1.7267,.6776,0;-.1502,-1.3143,0;
Duplicates	ChEBI193000;ChEBI193001
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193000.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193000.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193000.sdf