CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9647 (4424)

Formula C₂₁H₂₄O₇

MW 388.42

InChIKey YFVZKLQNMNKWSB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.1073

PSA 94.45

MR 101.8

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.26373

PM7_Total_Energy_ev -4969.12526

PM7_Electronic_Energy_ev -39248.72486

PM7_Dipole_Debye 3.85639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -0.087

PM7_COSMO_Area_square_ang 394.77

PM7_COSMO_Volue_cubic_ang 459.83

PM7_Electron_Affinity_ev 0.087

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 8.537

PM7_Global_Hardness_ev 4.2685

PM7_Global_Softness_ev 0.23427433524657373

PM7_Chemical_Potential_ev -4.3555

PM7_Electronigativity_ev 4.3555

PM7_Back_Donation_Energy_ev -1.067125

PM7_Electrophilicity_ev 2.2221366112217407

OPENEYE_Name (3~{S},4~{S})-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one

SMILES c1cc(c(cc1CC2COC(=O)C2(Cc3ccc(c(c3)OC)O)O)OC)OC

Canonical_SMILES COc1cc(ccc1OC)C[C@H]1COC(=O)[C@]1(O)Cc1ccc(c(c1)OC)O

InChI 1/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3

InChI_3D 1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21-/m0/s1

AuxInfo 1/0/N:17,19,18,2,1,4,3,20,5,6,21,14,7,8,15,9,10,12,11,13,16,24,22,25,26,28,27,23/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;;;s14;s13s15;;;;s7s15;s8s16;d13;s13s14;s9;s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;/rC:2.627,.3221,0;-3.6274,.331,0;3.6058,.1169,0;-4.6069,.129,0;2.2661,-1.375,0;-3.2722,-1.3674,0;1.9556,-.419,0;-2.9585,-.4124,0;-4.9206,-.826,0;3.9163,-.8391,0;3.248,-1.59,0;-4.2548,-1.579,0;-1.308,.9518,0;.3118,.9518,0;;-1.0015,0,0;5.2067,-1.9945,0;2.8876,-3.2841,0;-5.5457,-2.7339,0;.9778,-.2095,0;-1.98,-.2062,0;-2.2592,1.2604,0;-.5007,1.5426,0;-5.9,-1.0279,0;-.8201,-1.7406,0;4.895,-1.0443,0;3.5569,-2.5411,0;-4.5669,-2.5291,0;2.4726,.7977,0;-3.4714,.806,0;3.9399,.4889,0;-4.9397,.5021,0;1.9304,-1.7456,0;-2.9377,-1.7391,0;.5623,1.3845,0;.7682,.7476,0;-.0527,-.4972,0;4.7316,-2.1503,0;5.6818,-1.8387,0;5.3625,-2.4696,0;2.5161,-2.9495,0;3.2591,-3.6187,0;2.553,-3.6556,0;-5.6481,-2.2445,0;-5.4433,-3.2233,0;-6.0351,-2.8363,0;.8731,-.6984,0;1.0826,.2794,0;-2.0831,.2831,0;-1.8769,-.6955,0;-6.2322,-.6542,0;-1.2249,-2.0341,0;

Duplicates ChEBI9647

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9647.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9647.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9647.sdf

Formula	C₂₁H₂₄O₇
MW	388.42
InChIKey	YFVZKLQNMNKWSB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.1073
PSA	94.45
MR	101.8
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.26373
PM7_Total_Energy_ev	-4969.12526
PM7_Electronic_Energy_ev	-39248.72486
PM7_Dipole_Debye	3.85639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-0.087
PM7_COSMO_Area_square_ang	394.77
PM7_COSMO_Volue_cubic_ang	459.83
PM7_Electron_Affinity_ev	0.087
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	8.537
PM7_Global_Hardness_ev	4.2685
PM7_Global_Softness_ev	0.23427433524657373
PM7_Chemical_Potential_ev	-4.3555
PM7_Electronigativity_ev	4.3555
PM7_Back_Donation_Energy_ev	-1.067125
PM7_Electrophilicity_ev	2.2221366112217407
OPENEYE_Name	(3~{S},4~{S})-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one
SMILES	c1cc(c(cc1CC2COC(=O)C2(Cc3ccc(c(c3)OC)O)O)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)C[C@H]1COC(=O)[C@]1(O)Cc1ccc(c(c1)OC)O
InChI	1/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3
InChI_3D	1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21-/m0/s1
AuxInfo	1/0/N:17,19,18,2,1,4,3,20,5,6,21,14,7,8,15,9,10,12,11,13,16,24,22,25,26,28,27,23/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;;;s14;s13s15;;;;s7s15;s8s16;d13;s13s14;s9;s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;/rC:2.627,.3221,0;-3.6274,.331,0;3.6058,.1169,0;-4.6069,.129,0;2.2661,-1.375,0;-3.2722,-1.3674,0;1.9556,-.419,0;-2.9585,-.4124,0;-4.9206,-.826,0;3.9163,-.8391,0;3.248,-1.59,0;-4.2548,-1.579,0;-1.308,.9518,0;.3118,.9518,0;;-1.0015,0,0;5.2067,-1.9945,0;2.8876,-3.2841,0;-5.5457,-2.7339,0;.9778,-.2095,0;-1.98,-.2062,0;-2.2592,1.2604,0;-.5007,1.5426,0;-5.9,-1.0279,0;-.8201,-1.7406,0;4.895,-1.0443,0;3.5569,-2.5411,0;-4.5669,-2.5291,0;2.4726,.7977,0;-3.4714,.806,0;3.9399,.4889,0;-4.9397,.5021,0;1.9304,-1.7456,0;-2.9377,-1.7391,0;.5623,1.3845,0;.7682,.7476,0;-.0527,-.4972,0;4.7316,-2.1503,0;5.6818,-1.8387,0;5.3625,-2.4696,0;2.5161,-2.9495,0;3.2591,-3.6187,0;2.553,-3.6556,0;-5.6481,-2.2445,0;-5.4433,-3.2233,0;-6.0351,-2.8363,0;.8731,-.6984,0;1.0826,.2794,0;-2.0831,.2831,0;-1.8769,-.6955,0;-6.2322,-.6542,0;-1.2249,-2.0341,0;
Duplicates	ChEBI9647
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9647.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9647.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9647.sdf