CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3250 (1145)

Formula C₁₇H₁₈O₇

MW 334.32

InChIKey PKRPFNXROFUNDE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 2.0584

PSA 102.27

MR 86.8296

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.15451

PM7_Total_Energy_ev -4396.04242

PM7_Electronic_Energy_ev -32175.82487

PM7_Dipole_Debye 6.77034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -1.167

PM7_COSMO_Area_square_ang 335.95

PM7_COSMO_Volue_cubic_ang 376.49

PM7_Electron_Affinity_ev 1.167

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -4.9635

PM7_Electronigativity_ev 4.9635

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 3.244611122086132

OPENEYE_Name 9-[(2~{R})-2,3-dihydroxy-3-methyl-butoxy]-4-methoxy-furo[3,2-g]chromen-7-one

SMILES c1coc2c1c(c3c(c2OCC(C(C)(C)O)O)oc(=O)cc3)OC

Canonical_SMILES COc1c2ccoc2c(c2c1ccc(=O)o2)OC[C@H](C(O)(C)C)O

InChI 1/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3

InChI_3D 1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1

AuxInfo 1/0/N:12,13,14,9,10,1,2,15,4,3,16,11,7,5,6,8,17,21,18,22,23,19,24,20/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3;s4;s3d4;s5d6;s4;d9;s10;;;;;s15;s12s13s16;d11;s2s5;s6s11;s16;s17;s7s14;s8s15;s1;s2;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s21;s22;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;-.4894,3.1336,0;-.8568,4.4993,0;3.474,-2.0124,0;1.7428,3.0019,0;.8762,3.501,0;.0097,4.0002,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;1.3753,4.3676,0;.5088,4.8667,0;2.6085,-1.5114,0;2.6093,2.5028,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;-.0562,2.8841,0;-.9227,3.3832,0;-.739,2.7004,0;-.6073,4.9325,0;-1.1064,4.066,0;-1.2901,4.7488,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;1.9923,3.4352,0;1.4932,2.5687,0;.6267,3.0678,0;1.8753,4.3681,0;.2584,5.2995,0;

Duplicates ChEBI3250;ChEBI168880_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3250.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3250.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3250.sdf

Formula	C₁₇H₁₈O₇
MW	334.32
InChIKey	PKRPFNXROFUNDE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	2.0584
PSA	102.27
MR	86.8296
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.15451
PM7_Total_Energy_ev	-4396.04242
PM7_Electronic_Energy_ev	-32175.82487
PM7_Dipole_Debye	6.77034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-1.167
PM7_COSMO_Area_square_ang	335.95
PM7_COSMO_Volue_cubic_ang	376.49
PM7_Electron_Affinity_ev	1.167
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-4.9635
PM7_Electronigativity_ev	4.9635
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	3.244611122086132
OPENEYE_Name	9-[(2~{R})-2,3-dihydroxy-3-methyl-butoxy]-4-methoxy-furo[3,2-g]chromen-7-one
SMILES	c1coc2c1c(c3c(c2OCC(C(C)(C)O)O)oc(=O)cc3)OC
Canonical_SMILES	COc1c2ccoc2c(c2c1ccc(=O)o2)OC[C@H](C(O)(C)C)O
InChI	1/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3
InChI_3D	1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1
AuxInfo	1/0/N:12,13,14,9,10,1,2,15,4,3,16,11,7,5,6,8,17,21,18,22,23,19,24,20/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3;s4;s3d4;s5d6;s4;d9;s10;;;;;s15;s12s13s16;d11;s2s5;s6s11;s16;s17;s7s14;s8s15;s1;s2;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s21;s22;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;-.4894,3.1336,0;-.8568,4.4993,0;3.474,-2.0124,0;1.7428,3.0019,0;.8762,3.501,0;.0097,4.0002,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;1.3753,4.3676,0;.5088,4.8667,0;2.6085,-1.5114,0;2.6093,2.5028,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;-.0562,2.8841,0;-.9227,3.3832,0;-.739,2.7004,0;-.6073,4.9325,0;-1.1064,4.066,0;-1.2901,4.7488,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;1.9923,3.4352,0;1.4932,2.5687,0;.6267,3.0678,0;1.8753,4.3681,0;.2584,5.2995,0;
Duplicates	ChEBI3250;ChEBI168880_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3250.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3250.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3250.sdf