CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3701 (1454)

Formula C₁₆H₁₈O₆

MW 306.31

InChIKey ATDBDSBKYKMRGZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 1.3683

PSA 89.13

MR 80.0686

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.79741

PM7_Total_Energy_ev -3978.97143

PM7_Electronic_Energy_ev -28296.38253

PM7_Dipole_Debye 4.12124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 313.34

PM7_COSMO_Volue_cubic_ang 350.92

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -4.823

PM7_Electronigativity_ev 4.823

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 2.6854455091202953

OPENEYE_Name (2~{S})-7-(hydroxymethyl)-2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one

SMILES c1c2c(c(c3c1OC(C3)C(C)(C)O)OC)c(=O)cc(o2)CO

Canonical_SMILES COc1c2C[C@H](Oc2cc2c1c(=O)cc(o2)CO)C(O)(C)C

InChI 1/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3

InChI_3D 1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1

AuxInfo 1/0/N:12,13,14,7,10,1,15,9,3,8,5,4,11,2,6,16,20,17,21,22,18,19/E:(1,2)/rA:40cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s2s7;d7;s3;s10;;;;s9;s11s12s13;d8;s4s9;s5s11;s15;s16;s6s14;s1;s7;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s20;s21;/rC:2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;2.6096,-.5114,0;;.8635,-.5044,0;.005,1.0056,0;4.4354,-.3289,0;5.0324,.4839,0;7.0042,.9017,0;5.6735,2.3948,0;3.4731,-2.7624,0;-.8597,1.5079,0;6.3389,1.6482,0;.8552,-1.5044,0;.8737,1.5068,0;4.4438,1.3027,0;-1.7244,2.0102,0;7.0854,2.3136,0;2.6076,-2.2614,0;2.6098,2.0028,0;-.4343,-.2478,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;7.3775,1.2344,0;6.6309,.569,0;7.3369,.5284,0;6.0468,2.7274,0;5.3002,2.0621,0;5.3408,2.7681,0;3.7236,-2.3296,0;3.2226,-3.1951,0;3.9059,-3.0128,0;-1.1108,1.0755,0;-.6086,1.9402,0;-2.1581,1.7613,0;7.5601,2.1566,0;

Duplicates ChEBI3701

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3701.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3701.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3701.sdf

Formula	C₁₆H₁₈O₆
MW	306.31
InChIKey	ATDBDSBKYKMRGZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	1.3683
PSA	89.13
MR	80.0686
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.79741
PM7_Total_Energy_ev	-3978.97143
PM7_Electronic_Energy_ev	-28296.38253
PM7_Dipole_Debye	4.12124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	313.34
PM7_COSMO_Volue_cubic_ang	350.92
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-4.823
PM7_Electronigativity_ev	4.823
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	2.6854455091202953
OPENEYE_Name	(2~{S})-7-(hydroxymethyl)-2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one
SMILES	c1c2c(c(c3c1OC(C3)C(C)(C)O)OC)c(=O)cc(o2)CO
Canonical_SMILES	COc1c2C[C@H](Oc2cc2c1c(=O)cc(o2)CO)C(O)(C)C
InChI	1/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3
InChI_3D	1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1
AuxInfo	1/0/N:12,13,14,7,10,1,15,9,3,8,5,4,11,2,6,16,20,17,21,22,18,19/E:(1,2)/rA:40cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s2s7;d7;s3;s10;;;;s9;s11s12s13;d8;s4s9;s5s11;s15;s16;s6s14;s1;s7;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s20;s21;/rC:2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;2.6096,-.5114,0;;.8635,-.5044,0;.005,1.0056,0;4.4354,-.3289,0;5.0324,.4839,0;7.0042,.9017,0;5.6735,2.3948,0;3.4731,-2.7624,0;-.8597,1.5079,0;6.3389,1.6482,0;.8552,-1.5044,0;.8737,1.5068,0;4.4438,1.3027,0;-1.7244,2.0102,0;7.0854,2.3136,0;2.6076,-2.2614,0;2.6098,2.0028,0;-.4343,-.2478,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;7.3775,1.2344,0;6.6309,.569,0;7.3369,.5284,0;6.0468,2.7274,0;5.3002,2.0621,0;5.3408,2.7681,0;3.7236,-2.3296,0;3.2226,-3.1951,0;3.9059,-3.0128,0;-1.1108,1.0755,0;-.6086,1.9402,0;-2.1581,1.7613,0;7.5601,2.1566,0;
Duplicates	ChEBI3701
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3701.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3701.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3701.sdf