CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180709_s0 (96498)

Formula C₁₆H₂₀O₇

MW 324.33

InChIKey BNDCTQVWCQSGSJ-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP -0.0013

PSA 116.45

MR 80.3022

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.0546

PM7_Total_Energy_ev -4301.83477

PM7_Electronic_Energy_ev -31286.55975

PM7_Dipole_Debye 3.71979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.626

PM7_LUMO_Energy_ev -0.079

PM7_COSMO_Area_square_ang 330.09

PM7_COSMO_Volue_cubic_ang 381.92

PM7_Electron_Affinity_ev 0.079

PM7_Ionization_Energy_ev 9.626

PM7_Energy_Gap_ev 9.547

PM7_Global_Hardness_ev 4.7735

PM7_Global_Softness_ev 0.20948989211270555

PM7_Chemical_Potential_ev -4.8525

PM7_Electronigativity_ev 4.8525

PM7_Back_Donation_Energy_ev -1.193375

PM7_Electrophilicity_ev 2.466403713208338

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(~{E})-2-methyl-3-phenyl-allyloxy]tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)C=C(C)COC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES C/C(=Cc1ccccc1)/CO[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C16H20O7/c1-9(7-10-5-3-2-4-6-10)8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h2-7,11-14,16-19H,8H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H20O7/c1-9(7-10-5-3-2-4-6-10)8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h2-7,11-14,16-19H,8H2,1H3,(H,20,21)/b9-7+/t11-,12+,13+,14+,16+/m1/s1

AuxInfo 1/1/N:15,1,2,3,4,5,7,16,8,6,12,11,13,10,9,14,21,20,22,17,19,23,18/E:(3,4)(5,6)(20,21)/F:15,1,2,3,4,5,7,16,8,6,12,11,13,10,9,14,21,20,22,19,17,23,18/E:(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s9;s10;s11;s12;s13;s8;s8;d9;s10s14;s9;s11;s12;s13;s14s16;s1;s2;s3;s4;s5;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s19;s20;s21;s22;/rC:2.5649,8.6148,0;3.2069,7.8481,0;1.5789,8.4479,0;2.8594,6.9049,0;1.2314,7.5047,0;1.8699,6.7284,0;1.2649,5.0863,0;1.9046,4.3177,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.8901,4.4875,0;1.5589,3.3794,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;2.7378,9.084,0;3.6995,7.9337,0;1.2596,8.8327,0;3.1804,6.5215,0;.7384,7.4213,0;.7721,5.0014,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.8052,4.9802,0;2.975,3.9948,0;3.3829,4.5724,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI180709_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180709_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180709_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180709_s0.sdf

Formula	C₁₆H₂₀O₇
MW	324.33
InChIKey	BNDCTQVWCQSGSJ-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	-0.0013
PSA	116.45
MR	80.3022
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.0546
PM7_Total_Energy_ev	-4301.83477
PM7_Electronic_Energy_ev	-31286.55975
PM7_Dipole_Debye	3.71979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.626
PM7_LUMO_Energy_ev	-0.079
PM7_COSMO_Area_square_ang	330.09
PM7_COSMO_Volue_cubic_ang	381.92
PM7_Electron_Affinity_ev	0.079
PM7_Ionization_Energy_ev	9.626
PM7_Energy_Gap_ev	9.547
PM7_Global_Hardness_ev	4.7735
PM7_Global_Softness_ev	0.20948989211270555
PM7_Chemical_Potential_ev	-4.8525
PM7_Electronigativity_ev	4.8525
PM7_Back_Donation_Energy_ev	-1.193375
PM7_Electrophilicity_ev	2.466403713208338
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(~{E})-2-methyl-3-phenyl-allyloxy]tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)C=C(C)COC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	C/C(=Cc1ccccc1)/CO[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H20O7/c1-9(7-10-5-3-2-4-6-10)8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h2-7,11-14,16-19H,8H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H20O7/c1-9(7-10-5-3-2-4-6-10)8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h2-7,11-14,16-19H,8H2,1H3,(H,20,21)/b9-7+/t11-,12+,13+,14+,16+/m1/s1
AuxInfo	1/1/N:15,1,2,3,4,5,7,16,8,6,12,11,13,10,9,14,21,20,22,17,19,23,18/E:(3,4)(5,6)(20,21)/F:15,1,2,3,4,5,7,16,8,6,12,11,13,10,9,14,21,20,22,19,17,23,18/E:(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s9;s10;s11;s12;s13;s8;s8;d9;s10s14;s9;s11;s12;s13;s14s16;s1;s2;s3;s4;s5;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s19;s20;s21;s22;/rC:2.5649,8.6148,0;3.2069,7.8481,0;1.5789,8.4479,0;2.8594,6.9049,0;1.2314,7.5047,0;1.8699,6.7284,0;1.2649,5.0863,0;1.9046,4.3177,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.8901,4.4875,0;1.5589,3.3794,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;2.7378,9.084,0;3.6995,7.9337,0;1.2596,8.8327,0;3.1804,6.5215,0;.7384,7.4213,0;.7721,5.0014,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.8052,4.9802,0;2.975,3.9948,0;3.3829,4.5724,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI180709_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180709_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180709_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180709_s0.sdf