CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193365_s0 (106714)

Formula C₁₆H₁₆O₅

MW 288.3

InChIKey ZORLIZPUTQSIBK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 2.1435

PSA 79.15

MR 76.7798

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.88399

PM7_Total_Energy_ev -3657.26125

PM7_Electronic_Energy_ev -25053.88847

PM7_Dipole_Debye 2.3094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev 0.008

PM7_COSMO_Area_square_ang 302.09

PM7_COSMO_Volue_cubic_ang 326.97

PM7_Electron_Affinity_ev -0.008

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 8.976

PM7_Global_Hardness_ev 4.488

PM7_Global_Softness_ev 0.22281639928698752

PM7_Chemical_Potential_ev -4.48

PM7_Electronigativity_ev 4.48

PM7_Back_Donation_Energy_ev -1.122

PM7_Electrophilicity_ev 2.236007130124777

OPENEYE_Name (2~{R},3~{S})-2-(3-methoxyphenyl)chromane-3,5,7-triol

SMILES c1cc(cc(c1)OC)C2C(Cc3c(cc(cc3O)O)O2)O

Canonical_SMILES COc1cccc(c1)[C@H]1Oc2cc(O)cc(c2C[C@@H]1O)O

InChI 1/C16H16O5/c1-20-11-4-2-3-9(5-11)16-14(19)8-12-13(18)6-10(17)7-15(12)21-16/h2-7,14,16-19H,8H2,1H3

InChI_3D 1S/C16H16O5/c1-20-11-4-2-3-9(5-11)16-14(19)8-12-13(18)6-10(17)7-15(12)21-16/h2-7,14,16-19H,8H2,1H3/t14-,16+/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,6,5,13,7,11,10,8,12,15,9,14,18,19,20,21,17/rA:37cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d5s8;d3s4;s5d6;s6d8;s8;s7;s13s14;;s9s14;s11;s12;s15;s10s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s16;s18;s19;s20;/rC:5.1556,3.0519,0;4.807,2.1146,0;4.5127,3.8246,0;3.179,2.7149,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;3.5211,3.66,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;3.2274,5.367,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;2.8815,4.4287,0;5.6485,3.136,0;5.1268,1.7303,0;4.687,4.2932,0;2.6865,2.6286,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;3.6965,5.194,0;2.7583,5.5399,0;3.4003,5.8361,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;

Duplicates ChEBI193365_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193365_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193365_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193365_s0.sdf

Formula	C₁₆H₁₆O₅
MW	288.3
InChIKey	ZORLIZPUTQSIBK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	2.1435
PSA	79.15
MR	76.7798
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.88399
PM7_Total_Energy_ev	-3657.26125
PM7_Electronic_Energy_ev	-25053.88847
PM7_Dipole_Debye	2.3094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	0.008
PM7_COSMO_Area_square_ang	302.09
PM7_COSMO_Volue_cubic_ang	326.97
PM7_Electron_Affinity_ev	-0.008
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	8.976
PM7_Global_Hardness_ev	4.488
PM7_Global_Softness_ev	0.22281639928698752
PM7_Chemical_Potential_ev	-4.48
PM7_Electronigativity_ev	4.48
PM7_Back_Donation_Energy_ev	-1.122
PM7_Electrophilicity_ev	2.236007130124777
OPENEYE_Name	(2~{R},3~{S})-2-(3-methoxyphenyl)chromane-3,5,7-triol
SMILES	c1cc(cc(c1)OC)C2C(Cc3c(cc(cc3O)O)O2)O
Canonical_SMILES	COc1cccc(c1)[C@H]1Oc2cc(O)cc(c2C[C@@H]1O)O
InChI	1/C16H16O5/c1-20-11-4-2-3-9(5-11)16-14(19)8-12-13(18)6-10(17)7-15(12)21-16/h2-7,14,16-19H,8H2,1H3
InChI_3D	1S/C16H16O5/c1-20-11-4-2-3-9(5-11)16-14(19)8-12-13(18)6-10(17)7-15(12)21-16/h2-7,14,16-19H,8H2,1H3/t14-,16+/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,6,5,13,7,11,10,8,12,15,9,14,18,19,20,21,17/rA:37cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d5s8;d3s4;s5d6;s6d8;s8;s7;s13s14;;s9s14;s11;s12;s15;s10s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s16;s18;s19;s20;/rC:5.1556,3.0519,0;4.807,2.1146,0;4.5127,3.8246,0;3.179,2.7149,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;3.5211,3.66,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;3.2274,5.367,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;2.8815,4.4287,0;5.6485,3.136,0;5.1268,1.7303,0;4.687,4.2932,0;2.6865,2.6286,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;3.6965,5.194,0;2.7583,5.5399,0;3.4003,5.8361,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;
Duplicates	ChEBI193365_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193365_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193365_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193365_s0.sdf