CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188934_t1 (103213)

Formula C₁₆H₁₅O₈

MW 335.29

InChIKey BRTADGCCUUKGKZ-WHPLTMKENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 1.8309

PSA 148.43

MR 82.9583

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.7938

PM7_Total_Energy_ev -4531.81199

PM7_Electronic_Energy_ev -32074.65553

PM7_Dipole_Debye 21.87682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.978

PM7_LUMO_Energy_ev 1.451

PM7_COSMO_Area_square_ang 321.96

PM7_COSMO_Volue_cubic_ang 358.63

PM7_Electron_Affinity_ev -1.451

PM7_Ionization_Energy_ev 4.978

PM7_Energy_Gap_ev 6.429

PM7_Global_Hardness_ev 3.2145

PM7_Global_Softness_ev 0.31109037175299425

PM7_Chemical_Potential_ev -1.7635

PM7_Electronigativity_ev 1.7635

PM7_Back_Donation_Energy_ev -0.803625

PM7_Electrophilicity_ev 0.4837349898895629

OPENEYE_Name 2-[4-[(3-acetyl-2,6-dihydroxy-5-methyl-phenyl)methyl]-3,5-dihydroxy-2-furyl]acetate

SMILES c1c(c(c(c(c1C)O)Cc2c(c(oc2O)CC(=O)[O-])O)O)C(=O)C

Canonical_SMILES OC(=O)Cc1oc(c(c1O)Cc1c(O)c(C)cc(c1O)C(=O)C)O

InChI 1/C16H16O8/c1-6-3-8(7(2)17)14(21)9(13(6)20)4-10-15(22)11(5-12(18)19)24-16(10)23/h3,20-23H,4-5H2,1-2H3,(H,18,19)/p-1/fC16H15O8/q-1

InChI_3D 1S/C16H16O8/c1-6-3-8(7(2)17)14(21)9(13(6)20)4-10-15(22)11(5-12(18)19)24-16(10)23/h3,20-23H,4-5H2,1-2H3,(H,18,19)

AuxInfo 1/1/N:13,14,1,15,16,3,10,2,4,7,12,11,6,5,8,9,20,18,21,24,23,17,19,22/E:(18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCOOOOO-OOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;d7;s2;;d8;s3;s10;s4s7;s11s12;s8;d11;s9;d10;s11;s9s12;s5;s6;s1;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s19;s23;s24;/rC:-2.3512,-3.2424,0;-1.3562,-3.3424,0;-2.7615,-2.3248,0;-1.1777,-1.6165,0;-.7673,-2.5341,0;-2.1769,-1.5072,0;;1.0015,0,0;-.3065,.9518,0;-.9479,-4.2553,0;3.2163,1.5672,0;1.3133,.9518,0;-3.7565,-2.2248,0;.0468,-4.3582,0;-.5888,-.8082,0;2.2648,1.2595,0;1.5883,-.8097,0;3.9585,.897,0;-1.2577,1.2604,0;-1.5344,-5.0653,0;3.4256,2.545,0;.5008,1.5426,0;.2272,-2.6385,0;-2.5851,-.5943,0;-2.6438,-3.6478,0;-3.8065,-2.7223,0;-3.7065,-1.7273,0;-4.254,-2.1748,0;.0982,-3.8608,0;-.0047,-4.8555,0;.5441,-4.4096,0;-.993,-.5138,0;-.1847,-1.1027,0;2.4186,.7837,0;2.1109,1.7352,0;2.0856,-.7581,0;-1.6291,.9257,0;.521,-2.2339,0;-3.0825,-.5428,0;

Duplicates ChEBI188934_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188934_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188934_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188934_t1.sdf

Formula	C₁₆H₁₅O₈
MW	335.29
InChIKey	BRTADGCCUUKGKZ-WHPLTMKENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	1.8309
PSA	148.43
MR	82.9583
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.7938
PM7_Total_Energy_ev	-4531.81199
PM7_Electronic_Energy_ev	-32074.65553
PM7_Dipole_Debye	21.87682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.978
PM7_LUMO_Energy_ev	1.451
PM7_COSMO_Area_square_ang	321.96
PM7_COSMO_Volue_cubic_ang	358.63
PM7_Electron_Affinity_ev	-1.451
PM7_Ionization_Energy_ev	4.978
PM7_Energy_Gap_ev	6.429
PM7_Global_Hardness_ev	3.2145
PM7_Global_Softness_ev	0.31109037175299425
PM7_Chemical_Potential_ev	-1.7635
PM7_Electronigativity_ev	1.7635
PM7_Back_Donation_Energy_ev	-0.803625
PM7_Electrophilicity_ev	0.4837349898895629
OPENEYE_Name	2-[4-[(3-acetyl-2,6-dihydroxy-5-methyl-phenyl)methyl]-3,5-dihydroxy-2-furyl]acetate
SMILES	c1c(c(c(c(c1C)O)Cc2c(c(oc2O)CC(=O)[O-])O)O)C(=O)C
Canonical_SMILES	OC(=O)Cc1oc(c(c1O)Cc1c(O)c(C)cc(c1O)C(=O)C)O
InChI	1/C16H16O8/c1-6-3-8(7(2)17)14(21)9(13(6)20)4-10-15(22)11(5-12(18)19)24-16(10)23/h3,20-23H,4-5H2,1-2H3,(H,18,19)/p-1/fC16H15O8/q-1
InChI_3D	1S/C16H16O8/c1-6-3-8(7(2)17)14(21)9(13(6)20)4-10-15(22)11(5-12(18)19)24-16(10)23/h3,20-23H,4-5H2,1-2H3,(H,18,19)
AuxInfo	1/1/N:13,14,1,15,16,3,10,2,4,7,12,11,6,5,8,9,20,18,21,24,23,17,19,22/E:(18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCOOOOO-OOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;d7;s2;;d8;s3;s10;s4s7;s11s12;s8;d11;s9;d10;s11;s9s12;s5;s6;s1;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s19;s23;s24;/rC:-2.3512,-3.2424,0;-1.3562,-3.3424,0;-2.7615,-2.3248,0;-1.1777,-1.6165,0;-.7673,-2.5341,0;-2.1769,-1.5072,0;;1.0015,0,0;-.3065,.9518,0;-.9479,-4.2553,0;3.2163,1.5672,0;1.3133,.9518,0;-3.7565,-2.2248,0;.0468,-4.3582,0;-.5888,-.8082,0;2.2648,1.2595,0;1.5883,-.8097,0;3.9585,.897,0;-1.2577,1.2604,0;-1.5344,-5.0653,0;3.4256,2.545,0;.5008,1.5426,0;.2272,-2.6385,0;-2.5851,-.5943,0;-2.6438,-3.6478,0;-3.8065,-2.7223,0;-3.7065,-1.7273,0;-4.254,-2.1748,0;.0982,-3.8608,0;-.0047,-4.8555,0;.5441,-4.4096,0;-.993,-.5138,0;-.1847,-1.1027,0;2.4186,.7837,0;2.1109,1.7352,0;2.0856,-.7581,0;-1.6291,.9257,0;.521,-2.2339,0;-3.0825,-.5428,0;
Duplicates	ChEBI188934_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188934_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188934_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188934_t1.sdf