CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182219_s0 (97433)

Formula C₁₇H₁₈O₆

MW 318.33

InChIKey CRAONLIHLOSKGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

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 1.35

logP 2.2221

PSA 93.04

MR 85.3036

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.8074

PM7_Total_Energy_ev -4101.45952

PM7_Electronic_Energy_ev -30344.21159

PM7_Dipole_Debye 5.33916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -1.246

PM7_COSMO_Area_square_ang 317.48

PM7_COSMO_Volue_cubic_ang 367.22

PM7_Electron_Affinity_ev 1.246

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 7.91

PM7_Global_Hardness_ev 3.955

PM7_Global_Softness_ev 0.2528445006321112

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -0.98875

PM7_Electrophilicity_ev 3.4197725663716816

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

SMILES c1coc2c1c(c3c(c2CC(C(C)(C)O)O)oc(=O)cc3)OC

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

InChI 1/C17H18O6/c1-17(2,20)12(18)8-11-15-10(6-7-22-15)14(21-3)9-4-5-13(19)23-16(9)11/h4-7,12,18,20H,8H2,1-3H3

InChI_3D 1S/C17H18O6/c1-17(2,20)12(18)8-11-15-10(6-7-22-15)14(21-3)9-4-5-13(19)23-16(9)11/h4-7,12,18,20H,8H2,1-3H3/t12-/m1/s1

AuxInfo 1/0/N:12,13,14,9,10,1,2,15,4,3,5,16,11,8,6,7,17,21,18,22,23,19,20/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d3s5;s4d5;s3d4;s4;d9;s10;;;;s5;s15;s12s13s16;d11;s2s6;s7s11;s16;s17;s8s14;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;2.6103,1.5028,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;.8635,-.5044,0;;.005,1.0056,0;3.6065,5.2538,0;2.6055,6.2528,0;3.474,-2.0124,0;2.6085,3.2528,0;2.6075,4.2528,0;2.6065,5.2528,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;1.6075,4.2518,0;1.6065,5.2518,0;2.6085,-1.5114,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;3.606,5.7538,0;3.607,4.7538,0;4.1065,5.2543,0;2.1055,6.2523,0;3.1055,6.2533,0;2.605,6.7528,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;2.1085,3.2523,0;3.1085,3.2533,0;3.1075,4.2533,0;1.3579,3.8185,0;1.3561,5.6845,0;

Duplicates ChEBI182219_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182219_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182219_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182219_s0.sdf

Formula	C₁₇H₁₈O₆
MW	318.33
InChIKey	CRAONLIHLOSKGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
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	1.35
logP	2.2221
PSA	93.04
MR	85.3036
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.8074
PM7_Total_Energy_ev	-4101.45952
PM7_Electronic_Energy_ev	-30344.21159
PM7_Dipole_Debye	5.33916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-1.246
PM7_COSMO_Area_square_ang	317.48
PM7_COSMO_Volue_cubic_ang	367.22
PM7_Electron_Affinity_ev	1.246
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	7.91
PM7_Global_Hardness_ev	3.955
PM7_Global_Softness_ev	0.2528445006321112
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-0.98875
PM7_Electrophilicity_ev	3.4197725663716816
OPENEYE_Name	9-[(2~{R})-2,3-dihydroxy-3-methyl-butyl]-4-methoxy-furo[3,2-g]chromen-7-one
SMILES	c1coc2c1c(c3c(c2CC(C(C)(C)O)O)oc(=O)cc3)OC
Canonical_SMILES	COc1c2ccoc2c(c2c1ccc(=O)o2)C[C@H](C(O)(C)C)O
InChI	1/C17H18O6/c1-17(2,20)12(18)8-11-15-10(6-7-22-15)14(21-3)9-4-5-13(19)23-16(9)11/h4-7,12,18,20H,8H2,1-3H3
InChI_3D	1S/C17H18O6/c1-17(2,20)12(18)8-11-15-10(6-7-22-15)14(21-3)9-4-5-13(19)23-16(9)11/h4-7,12,18,20H,8H2,1-3H3/t12-/m1/s1
AuxInfo	1/0/N:12,13,14,9,10,1,2,15,4,3,5,16,11,8,6,7,17,21,18,22,23,19,20/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d3s5;s4d5;s3d4;s4;d9;s10;;;;s5;s15;s12s13s16;d11;s2s6;s7s11;s16;s17;s8s14;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;2.6103,1.5028,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;.8635,-.5044,0;;.005,1.0056,0;3.6065,5.2538,0;2.6055,6.2528,0;3.474,-2.0124,0;2.6085,3.2528,0;2.6075,4.2528,0;2.6065,5.2528,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;1.6075,4.2518,0;1.6065,5.2518,0;2.6085,-1.5114,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;3.606,5.7538,0;3.607,4.7538,0;4.1065,5.2543,0;2.1055,6.2523,0;3.1055,6.2533,0;2.605,6.7528,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;2.1085,3.2523,0;3.1085,3.2533,0;3.1075,4.2533,0;1.3579,3.8185,0;1.3561,5.6845,0;
Duplicates	ChEBI182219_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182219_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182219_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182219_s0.sdf