CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191395_t1 (105218)

Formula C₁₉H₁₆O₇

MW 356.33

InChIKey GTXJPUZLSHYCHH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 1.4618

PSA 110.13

MR 89.477

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.58159

PM7_Total_Energy_ev -4615.6485

PM7_Electronic_Energy_ev -35211.06567

PM7_Dipole_Debye 4.34967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.303

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 335.61

PM7_COSMO_Volue_cubic_ang 405.05

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 9.303

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 3.1781403977887273

OPENEYE_Name methyl (2~{S},3~{R})-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4,5-dioxo-tetrahydrofuran-2-carboxylate

SMILES c1cc(ccc1C2C(=O)C(=O)OC2(C(=O)OC)Cc3ccc(cc3)O)O

Canonical_SMILES COC(=O)[C@@]1(Cc2ccc(cc2)O)OC(=O)C(=O)[C@@H]1c1ccc(cc1)O

InChI 1/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,15,20-21H,10H2,1H3

InChI_3D 1S/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,15,20-21H,10H2,1H3/t15-,19-/m0/s1

AuxInfo 1/0/N:18,3,4,1,2,7,8,5,6,19,10,9,12,11,13,14,15,16,17,24,23,25,20,21,26,22/E:(2,3)(4,5)(6,7)(8,9)/rA:42cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s13;s14;;s13s16;;s10s17;d15;d16;s15s17;s11;s12;d14;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;s18;s18;s19;s19;s23;s24;/rC:.6259,-2.3264,0;-1.0994,-2.1436,0;.812,3.5479,0;2.3137,2.6788,0;.5201,-3.326,0;-1.2053,-3.1432,0;1.3156,4.4179,0;2.8172,3.5488,0;-.1843,-1.7403,0;1.3136,2.6828,0;-.3961,-3.7395,0;2.3207,4.4228,0;;-1.0015,0,0;-1.308,.9518,0;1.9093,.2372,0;.3118,.9518,0;3.6321,.4153,0;.8127,1.8173,0;-2.2592,1.2604,0;2.0121,-.7575,0;-.5007,1.5426,0;-.5014,-4.7339,0;2.8216,5.2883,0;-1.5903,-.8082,0;2.7193,.8236,0;1.0826,-2.1227,0;-1.5032,-1.8488,0;.312,3.5477,0;2.5626,2.2452,0;.9252,-3.619,0;-1.6628,-3.3449,0;1.0647,4.8505,0;3.3172,3.5468,0;.4889,-.1047,0;3.8363,.8717,0;4.0886,.2111,0;3.428,-.0411,0;.38,2.0678,0;1.2455,1.5668,0;-.0971,-5.0281,0;2.5721,5.7215,0;

Duplicates ChEBI191395_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191395_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191395_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191395_t1.sdf

Formula	C₁₉H₁₆O₇
MW	356.33
InChIKey	GTXJPUZLSHYCHH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	1.4618
PSA	110.13
MR	89.477
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.58159
PM7_Total_Energy_ev	-4615.6485
PM7_Electronic_Energy_ev	-35211.06567
PM7_Dipole_Debye	4.34967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.303
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	335.61
PM7_COSMO_Volue_cubic_ang	405.05
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	9.303
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	3.1781403977887273
OPENEYE_Name	methyl (2~{S},3~{R})-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4,5-dioxo-tetrahydrofuran-2-carboxylate
SMILES	c1cc(ccc1C2C(=O)C(=O)OC2(C(=O)OC)Cc3ccc(cc3)O)O
Canonical_SMILES	COC(=O)[C@@]1(Cc2ccc(cc2)O)OC(=O)C(=O)[C@@H]1c1ccc(cc1)O
InChI	1/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,15,20-21H,10H2,1H3
InChI_3D	1S/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,15,20-21H,10H2,1H3/t15-,19-/m0/s1
AuxInfo	1/0/N:18,3,4,1,2,7,8,5,6,19,10,9,12,11,13,14,15,16,17,24,23,25,20,21,26,22/E:(2,3)(4,5)(6,7)(8,9)/rA:42cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s13;s14;;s13s16;;s10s17;d15;d16;s15s17;s11;s12;d14;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;s18;s18;s19;s19;s23;s24;/rC:.6259,-2.3264,0;-1.0994,-2.1436,0;.812,3.5479,0;2.3137,2.6788,0;.5201,-3.326,0;-1.2053,-3.1432,0;1.3156,4.4179,0;2.8172,3.5488,0;-.1843,-1.7403,0;1.3136,2.6828,0;-.3961,-3.7395,0;2.3207,4.4228,0;;-1.0015,0,0;-1.308,.9518,0;1.9093,.2372,0;.3118,.9518,0;3.6321,.4153,0;.8127,1.8173,0;-2.2592,1.2604,0;2.0121,-.7575,0;-.5007,1.5426,0;-.5014,-4.7339,0;2.8216,5.2883,0;-1.5903,-.8082,0;2.7193,.8236,0;1.0826,-2.1227,0;-1.5032,-1.8488,0;.312,3.5477,0;2.5626,2.2452,0;.9252,-3.619,0;-1.6628,-3.3449,0;1.0647,4.8505,0;3.3172,3.5468,0;.4889,-.1047,0;3.8363,.8717,0;4.0886,.2111,0;3.428,-.0411,0;.38,2.0678,0;1.2455,1.5668,0;-.0971,-5.0281,0;2.5721,5.7215,0;
Duplicates	ChEBI191395_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191395_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191395_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191395_t1.sdf