CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178336 (94466)

Formula C₁₇H₁₆O₈

MW 348.31

InChIKey SBSHGFDVQPIUCS-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -1.68

logP 1.5619

PSA 147.68

MR 85.7196

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.93459

PM7_Total_Energy_ev -4666.59926

PM7_Electronic_Energy_ev -33916.43787

PM7_Dipole_Debye 3.67458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -0.193

PM7_COSMO_Area_square_ang 331.61

PM7_COSMO_Volue_cubic_ang 376.95

PM7_Electron_Affinity_ev 0.193

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 8.735

PM7_Global_Hardness_ev 4.3675

PM7_Global_Softness_ev 0.2289639381797367

PM7_Chemical_Potential_ev -4.5605

PM7_Electronigativity_ev 4.5605

PM7_Back_Donation_Energy_ev -1.091875

PM7_Electrophilicity_ev 2.3810143388666285

OPENEYE_Name 2-[(2~{R},3~{R},4~{S})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]acetic acid

SMILES c1cc(c(cc1C2C(C(c3c(cc(cc3O)O)O2)CC(=O)O)O)O)O

Canonical_SMILES OC(=O)C[C@@H]1[C@@H](O)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(c(c1)O)O

InChI 1/C17H16O8/c18-8-4-12(21)15-9(6-14(22)23)16(24)17(25-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-21,24H,6H2,(H,22,23)/f/h22H

InChI_3D 1S/C17H16O8/c18-8-4-12(21)15-9(6-14(22)23)16(24)17(25-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-21,24H,6H2,(H,22,23)/t9-,16+,17+/m0/s1

AuxInfo 1/1/N:1,2,3,5,4,17,6,11,14,9,10,12,8,13,7,16,15,22,20,21,23,18,24,25,19/E:(22,23)/F:1,2,3,5,4,17,6,11,14,9,10,12,8,13,7,16,15,22,20,21,23,24,18,25,19/rA:41cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s7;s6;s14s15;s13s14;d13;s8s15;s9;s10;s11;s12;s13;s16;s1;s2;s3;s4;s5;s14;s15;s16;s17;s17;s20;s21;s22;s23;s24;s25;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;4.3635,-2.6154,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;3.7232,-1.8474,0;4.0185,-3.554,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;5.3489,-2.4449,0;5.2002,.2965,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;3.3392,-2.1675,0;4.1072,-1.5272,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.6691,-2.829,0;5.5207,-.0873,0;

Duplicates ChEBI178336

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178336.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178336.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178336.sdf

Formula	C₁₇H₁₆O₈
MW	348.31
InChIKey	SBSHGFDVQPIUCS-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-1.68
logP	1.5619
PSA	147.68
MR	85.7196
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.93459
PM7_Total_Energy_ev	-4666.59926
PM7_Electronic_Energy_ev	-33916.43787
PM7_Dipole_Debye	3.67458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-0.193
PM7_COSMO_Area_square_ang	331.61
PM7_COSMO_Volue_cubic_ang	376.95
PM7_Electron_Affinity_ev	0.193
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	8.735
PM7_Global_Hardness_ev	4.3675
PM7_Global_Softness_ev	0.2289639381797367
PM7_Chemical_Potential_ev	-4.5605
PM7_Electronigativity_ev	4.5605
PM7_Back_Donation_Energy_ev	-1.091875
PM7_Electrophilicity_ev	2.3810143388666285
OPENEYE_Name	2-[(2~{R},3~{R},4~{S})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]acetic acid
SMILES	c1cc(c(cc1C2C(C(c3c(cc(cc3O)O)O2)CC(=O)O)O)O)O
Canonical_SMILES	OC(=O)C[C@@H]1[C@@H](O)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(c(c1)O)O
InChI	1/C17H16O8/c18-8-4-12(21)15-9(6-14(22)23)16(24)17(25-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-21,24H,6H2,(H,22,23)/f/h22H
InChI_3D	1S/C17H16O8/c18-8-4-12(21)15-9(6-14(22)23)16(24)17(25-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-21,24H,6H2,(H,22,23)/t9-,16+,17+/m0/s1
AuxInfo	1/1/N:1,2,3,5,4,17,6,11,14,9,10,12,8,13,7,16,15,22,20,21,23,18,24,25,19/E:(22,23)/F:1,2,3,5,4,17,6,11,14,9,10,12,8,13,7,16,15,22,20,21,23,24,18,25,19/rA:41cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s7;s6;s14s15;s13s14;d13;s8s15;s9;s10;s11;s12;s13;s16;s1;s2;s3;s4;s5;s14;s15;s16;s17;s17;s20;s21;s22;s23;s24;s25;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;4.3635,-2.6154,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;3.7232,-1.8474,0;4.0185,-3.554,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;5.3489,-2.4449,0;5.2002,.2965,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;3.3392,-2.1675,0;4.1072,-1.5272,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.6691,-2.829,0;5.5207,-.0873,0;
Duplicates	ChEBI178336
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178336.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178336.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178336.sdf