CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186177 (100726)

Formula C₁₈H₁₈O₆

MW 330.34

InChIKey QEJAXMORBPLKCL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 2.8191

PSA 99.38

MR 86.606

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.99268

PM7_Total_Energy_ev -4225.75137

PM7_Electronic_Energy_ev -31527.12797

PM7_Dipole_Debye 0.91086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 322.8

PM7_COSMO_Volue_cubic_ang 369.09

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.578

PM7_Electronigativity_ev 4.578

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.4352874738554497

OPENEYE_Name (6~{a}~{S},12~{a}~{R})-5,5-dimethyl-7,12~{a}-dihydro-6~{a}~{H}-isochromeno[4,3-b]chromene-2,3,8,10-tetrol

SMILES c1c2c(cc(c1O)O)C(OC3C2Oc4cc(cc(c4C3)O)O)(C)C

Canonical_SMILES Oc1cc2O[C@H]3[C@H](Cc2c(c1)O)OC(c1c3cc(O)c(c1)O)(C)C

InChI 1/C18H18O6/c1-18(2)11-7-14(22)13(21)5-9(11)17-16(24-18)6-10-12(20)3-8(19)4-15(10)23-17/h3-5,7,16-17,19-22H,6H2,1-2H3

InChI_3D 1S/C18H18O6/c1-18(2)11-7-14(22)13(21)5-9(11)17-16(24-18)6-10-12(20)3-8(19)4-15(10)23-17/h3-5,7,16-17,19-22H,6H2,1-2H3/t16-,17+/m0/s1

AuxInfo 1/0/N:17,18,4,3,1,13,2,11,5,7,6,12,9,10,8,15,14,16,23,24,21,22,19,20/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;;d3s7;s1;s2d9;s3d4;s4d7;s7;s5;s13s14;s6;s16;s16;s8s14;s15s16;s9;s10;s11;s12;s1;s2;s3;s4;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:-1.7588,.0143,0;-.0106,-1.0132,0;-5.2449,-.9818,0;-6.1156,-2.5002,0;-1.7617,-.9968,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-4.3742,-1.4914,0;-.874,.5136,0;;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-3.5117,-3.0056,0;-2.6308,-1.4988,0;-2.6355,-2.5051,0;-.8964,-2.5132,0;.0898,-2.3477,0;-.3107,-4.1623,0;-3.5031,-.9878,0;-1.771,-3.0096,0;-.8652,1.5136,0;.8705,.4921,0;-6.9831,-.994,0;-5.2438,-3.9996,0;-2.1902,.267,0;.4201,-1.2671,0;-5.2449,-.4818,0;-6.5483,-2.7508,0;-3.192,-3.3901,0;-3.8348,-3.3872,0;-2.6293,-.9988,0;-3.0673,-2.2531,0;.007,-1.8546,0;.1726,-2.8408,0;.5829,-2.2649,0;-.7819,-4.3296,0;.1605,-3.9949,0;-.1434,-4.6334,0;-1.296,1.7673,0;.8751,.9921,0;-7.4154,-1.2452,0;-4.8106,-4.2491,0;

Duplicates ChEBI186177

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186177.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186177.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186177.sdf

Formula	C₁₈H₁₈O₆
MW	330.34
InChIKey	QEJAXMORBPLKCL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	2.8191
PSA	99.38
MR	86.606
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.99268
PM7_Total_Energy_ev	-4225.75137
PM7_Electronic_Energy_ev	-31527.12797
PM7_Dipole_Debye	0.91086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	322.8
PM7_COSMO_Volue_cubic_ang	369.09
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.578
PM7_Electronigativity_ev	4.578
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.4352874738554497
OPENEYE_Name	(6~{a}~{S},12~{a}~{R})-5,5-dimethyl-7,12~{a}-dihydro-6~{a}~{H}-isochromeno[4,3-b]chromene-2,3,8,10-tetrol
SMILES	c1c2c(cc(c1O)O)C(OC3C2Oc4cc(cc(c4C3)O)O)(C)C
Canonical_SMILES	Oc1cc2O[C@H]3[C@H](Cc2c(c1)O)OC(c1c3cc(O)c(c1)O)(C)C
InChI	1/C18H18O6/c1-18(2)11-7-14(22)13(21)5-9(11)17-16(24-18)6-10-12(20)3-8(19)4-15(10)23-17/h3-5,7,16-17,19-22H,6H2,1-2H3
InChI_3D	1S/C18H18O6/c1-18(2)11-7-14(22)13(21)5-9(11)17-16(24-18)6-10-12(20)3-8(19)4-15(10)23-17/h3-5,7,16-17,19-22H,6H2,1-2H3/t16-,17+/m0/s1
AuxInfo	1/0/N:17,18,4,3,1,13,2,11,5,7,6,12,9,10,8,15,14,16,23,24,21,22,19,20/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;;d3s7;s1;s2d9;s3d4;s4d7;s7;s5;s13s14;s6;s16;s16;s8s14;s15s16;s9;s10;s11;s12;s1;s2;s3;s4;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:-1.7588,.0143,0;-.0106,-1.0132,0;-5.2449,-.9818,0;-6.1156,-2.5002,0;-1.7617,-.9968,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-4.3742,-1.4914,0;-.874,.5136,0;;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-3.5117,-3.0056,0;-2.6308,-1.4988,0;-2.6355,-2.5051,0;-.8964,-2.5132,0;.0898,-2.3477,0;-.3107,-4.1623,0;-3.5031,-.9878,0;-1.771,-3.0096,0;-.8652,1.5136,0;.8705,.4921,0;-6.9831,-.994,0;-5.2438,-3.9996,0;-2.1902,.267,0;.4201,-1.2671,0;-5.2449,-.4818,0;-6.5483,-2.7508,0;-3.192,-3.3901,0;-3.8348,-3.3872,0;-2.6293,-.9988,0;-3.0673,-2.2531,0;.007,-1.8546,0;.1726,-2.8408,0;.5829,-2.2649,0;-.7819,-4.3296,0;.1605,-3.9949,0;-.1434,-4.6334,0;-1.296,1.7673,0;.8751,.9921,0;-7.4154,-1.2452,0;-4.8106,-4.2491,0;
Duplicates	ChEBI186177
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186177.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186177.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186177.sdf