CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191397_t0 (105219)

Formula C₂₄H₂₄O₇

MW 424.45

InChIKey NGOLMNWQNHWEKU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.5869

PSA 113.29

MR 114.887

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.53386

PM7_Total_Energy_ev -5337.88225

PM7_Electronic_Energy_ev -45728.45934

PM7_Dipole_Debye 5.01976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 423.35

PM7_COSMO_Volue_cubic_ang 510.56

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 8.118

PM7_Global_Hardness_ev 4.059

PM7_Global_Softness_ev 0.2463661000246366

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -1.01475

PM7_Electrophilicity_ev 3.0219523281596454

OPENEYE_Name methyl (2~{S})-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-furan-2-carboxylate

SMILES c1cc(ccc1C2=C(C(=O)OC2(C(=O)OC)Cc3ccc(c(c3)CC=C(C)C)O)O)O

Canonical_SMILES COC(=O)[C@@]1(Cc2ccc(c(c2)CC=C(C)C)O)OC(=O)C(=C1c1ccc(cc1)O)O

InChI 1/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3

InChI_3D 1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3/t24-/m0/s1

AuxInfo 1/0/N:20,21,22,16,3,23,1,2,4,5,6,7,24,17,9,8,10,11,12,13,14,15,18,19,28,29,30,25,26,31,27/E:(1,2)(7,8)(9,10)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;s8;d13;s14;;d16;;s13s18;s17;s17;;s10s16;s9s19;d15;d18;s15s19;s11;s12;s14;s18s22;s1;s2;s3;s4;s5;s6;s7;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;s29;s30;/rC:2.0213,-1.3108,0;.6164,-2.3289,0;2.6894,3.3279,0;2.6111,-2.1247,0;1.2063,-3.1429,0;3.1929,4.1979,0;1.1877,4.197,0;1.0269,-1.417,0;1.6893,3.3319,0;1.6913,5.067,0;2.2066,-3.0449,0;2.6964,5.0719,0;;-1.0015,0,0;-1.308,.9518,0;.688,6.7972,0;-.312,6.7953,0;1.2246,.5435,0;.3118,.9518,0;-.8136,7.6604,0;-.8104,5.9283,0;2.9475,.7215,0;1.1896,5.9321,0;1.1884,2.4664,0;-2.2592,1.2604,0;1.3274,-.4512,0;-.5007,1.5426,0;2.7934,-3.8546,0;3.1973,5.9374,0;-1.5903,-.8082,0;2.0347,1.1299,0;2.2245,-.854,0;.119,-2.3799,0;2.9383,2.8943,0;3.1083,-2.0716,0;1.001,-3.5988,0;3.6929,4.1959,0;.6877,4.1968,0;.9372,7.2307,0;-.3811,7.9112,0;-1.2462,7.4096,0;-1.0645,8.0929,0;-1.2439,6.1775,0;-.3769,5.6792,0;-1.0596,5.4949,0;3.1517,1.1779,0;3.4039,.5174,0;2.7433,.2651,0;1.6222,6.1829,0;.7571,5.6813,0;1.6212,2.216,0;.7557,2.7169,0;3.2908,-3.803,0;3.6973,5.9369,0;-1.3876,-1.2653,0;

Duplicates ChEBI191397_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191397_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191397_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191397_t0.sdf

Formula	C₂₄H₂₄O₇
MW	424.45
InChIKey	NGOLMNWQNHWEKU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.5869
PSA	113.29
MR	114.887
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.53386
PM7_Total_Energy_ev	-5337.88225
PM7_Electronic_Energy_ev	-45728.45934
PM7_Dipole_Debye	5.01976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	423.35
PM7_COSMO_Volue_cubic_ang	510.56
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	8.118
PM7_Global_Hardness_ev	4.059
PM7_Global_Softness_ev	0.2463661000246366
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-1.01475
PM7_Electrophilicity_ev	3.0219523281596454
OPENEYE_Name	methyl (2~{S})-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-furan-2-carboxylate
SMILES	c1cc(ccc1C2=C(C(=O)OC2(C(=O)OC)Cc3ccc(c(c3)CC=C(C)C)O)O)O
Canonical_SMILES	COC(=O)[C@@]1(Cc2ccc(c(c2)CC=C(C)C)O)OC(=O)C(=C1c1ccc(cc1)O)O
InChI	1/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3
InChI_3D	1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3/t24-/m0/s1
AuxInfo	1/0/N:20,21,22,16,3,23,1,2,4,5,6,7,24,17,9,8,10,11,12,13,14,15,18,19,28,29,30,25,26,31,27/E:(1,2)(7,8)(9,10)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;s8;d13;s14;;d16;;s13s18;s17;s17;;s10s16;s9s19;d15;d18;s15s19;s11;s12;s14;s18s22;s1;s2;s3;s4;s5;s6;s7;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;s29;s30;/rC:2.0213,-1.3108,0;.6164,-2.3289,0;2.6894,3.3279,0;2.6111,-2.1247,0;1.2063,-3.1429,0;3.1929,4.1979,0;1.1877,4.197,0;1.0269,-1.417,0;1.6893,3.3319,0;1.6913,5.067,0;2.2066,-3.0449,0;2.6964,5.0719,0;;-1.0015,0,0;-1.308,.9518,0;.688,6.7972,0;-.312,6.7953,0;1.2246,.5435,0;.3118,.9518,0;-.8136,7.6604,0;-.8104,5.9283,0;2.9475,.7215,0;1.1896,5.9321,0;1.1884,2.4664,0;-2.2592,1.2604,0;1.3274,-.4512,0;-.5007,1.5426,0;2.7934,-3.8546,0;3.1973,5.9374,0;-1.5903,-.8082,0;2.0347,1.1299,0;2.2245,-.854,0;.119,-2.3799,0;2.9383,2.8943,0;3.1083,-2.0716,0;1.001,-3.5988,0;3.6929,4.1959,0;.6877,4.1968,0;.9372,7.2307,0;-.3811,7.9112,0;-1.2462,7.4096,0;-1.0645,8.0929,0;-1.2439,6.1775,0;-.3769,5.6792,0;-1.0596,5.4949,0;3.1517,1.1779,0;3.4039,.5174,0;2.7433,.2651,0;1.6222,6.1829,0;.7571,5.6813,0;1.6212,2.216,0;.7557,2.7169,0;3.2908,-3.803,0;3.6973,5.9369,0;-1.3876,-1.2653,0;
Duplicates	ChEBI191397_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191397_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191397_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191397_t0.sdf