CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187235 (101674)

Formula C₁₇H₁₆O₇

MW 332.31

InChIKey FCSOHSUDNFXNPU-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.02

logP 1.8563

PSA 127.45

MR 83.6966

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.87241

PM7_Total_Energy_ev -4371.45943

PM7_Electronic_Energy_ev -31495.96612

PM7_Dipole_Debye 1.32583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.259

PM7_LUMO_Energy_ev -0.105

PM7_COSMO_Area_square_ang 322.62

PM7_COSMO_Volue_cubic_ang 366.99

PM7_Electron_Affinity_ev 0.105

PM7_Ionization_Energy_ev 9.259

PM7_Energy_Gap_ev 9.154

PM7_Global_Hardness_ev 4.577

PM7_Global_Softness_ev 0.2184837229626393

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -1.14425

PM7_Electrophilicity_ev 2.3947043915228314

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

SMILES c1cc(ccc1C2C(C(c3c(cc(cc3O)O)O2)CC(=O)O)O)O

Canonical_SMILES OC(=O)C[C@@H]1[C@@H](O)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(cc1)O

InChI 1/C17H16O7/c18-9-3-1-8(2-4-9)17-16(23)11(7-14(21)22)15-12(20)5-10(19)6-13(15)24-17/h1-6,11,16-20,23H,7H2,(H,21,22)/f/h21H

InChI_3D 1S/C17H16O7/c18-9-3-1-8(2-4-9)17-16(23)11(7-14(21)22)15-12(20)5-10(19)6-13(15)24-17/h1-6,11,16-20,23H,7H2,(H,21,22)/t11-,16+,17+/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,5,17,7,10,11,14,12,9,13,8,16,15,20,21,22,18,23,24,19/E:(1,2)(3,4)(21,22)/F:1,2,3,4,6,5,17,7,10,11,14,12,9,13,8,16,15,20,21,22,23,18,24,19/E:(1,2)(3,4)/rA:40cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s8;s7;s14s15;s13s14;d13;s9s15;s10;s11;s12;s13;s16;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s17;s20;s21;s22;s23;s24;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5146,3.8295,0;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;4.8591,4.7683,0;-.8675,1.5031,0;.8675,-1.4978,0;5.3489,-2.4449,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.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;4.5388,5.1521,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.6691,-2.829,0;5.5207,-.0873,0;

Duplicates ChEBI187235

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187235.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187235.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187235.sdf

Formula	C₁₇H₁₆O₇
MW	332.31
InChIKey	FCSOHSUDNFXNPU-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.02
logP	1.8563
PSA	127.45
MR	83.6966
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.87241
PM7_Total_Energy_ev	-4371.45943
PM7_Electronic_Energy_ev	-31495.96612
PM7_Dipole_Debye	1.32583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.259
PM7_LUMO_Energy_ev	-0.105
PM7_COSMO_Area_square_ang	322.62
PM7_COSMO_Volue_cubic_ang	366.99
PM7_Electron_Affinity_ev	0.105
PM7_Ionization_Energy_ev	9.259
PM7_Energy_Gap_ev	9.154
PM7_Global_Hardness_ev	4.577
PM7_Global_Softness_ev	0.2184837229626393
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-1.14425
PM7_Electrophilicity_ev	2.3947043915228314
OPENEYE_Name	2-[(2~{R},3~{R},4~{S})-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-yl]acetic acid
SMILES	c1cc(ccc1C2C(C(c3c(cc(cc3O)O)O2)CC(=O)O)O)O
Canonical_SMILES	OC(=O)C[C@@H]1[C@@H](O)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(cc1)O
InChI	1/C17H16O7/c18-9-3-1-8(2-4-9)17-16(23)11(7-14(21)22)15-12(20)5-10(19)6-13(15)24-17/h1-6,11,16-20,23H,7H2,(H,21,22)/f/h21H
InChI_3D	1S/C17H16O7/c18-9-3-1-8(2-4-9)17-16(23)11(7-14(21)22)15-12(20)5-10(19)6-13(15)24-17/h1-6,11,16-20,23H,7H2,(H,21,22)/t11-,16+,17+/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,17,7,10,11,14,12,9,13,8,16,15,20,21,22,18,23,24,19/E:(1,2)(3,4)(21,22)/F:1,2,3,4,6,5,17,7,10,11,14,12,9,13,8,16,15,20,21,22,23,18,24,19/E:(1,2)(3,4)/rA:40cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s8;s7;s14s15;s13s14;d13;s9s15;s10;s11;s12;s13;s16;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s17;s20;s21;s22;s23;s24;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5146,3.8295,0;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;4.8591,4.7683,0;-.8675,1.5031,0;.8675,-1.4978,0;5.3489,-2.4449,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.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;4.5388,5.1521,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.6691,-2.829,0;5.5207,-.0873,0;
Duplicates	ChEBI187235
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187235.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187235.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187235.sdf