CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188374_s0 (102701)

Formula C₁₅H₁₈O₉

MW 342.3

InChIKey JFCHPLFFTHMUOP-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP -1.2398

PSA 153.75

MR 77.4002

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.13419

PM7_Total_Energy_ev -4743.32454

PM7_Electronic_Energy_ev -36246.24899

PM7_Dipole_Debye 2.64858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -0.122

PM7_COSMO_Area_square_ang 299.42

PM7_COSMO_Volue_cubic_ang 374.47

PM7_Electron_Affinity_ev 0.122

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 8.883

PM7_Global_Hardness_ev 4.4415

PM7_Global_Softness_ev 0.2251491613193741

PM7_Chemical_Potential_ev -4.5635

PM7_Electronigativity_ev 4.5635

PM7_Back_Donation_Energy_ev -1.110375

PM7_Electrophilicity_ev 2.344425560058539

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[3-(3-hydroxyphenyl)propanoyloxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc(c1)O)CCC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES O=C(O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)CCc1cccc(c1)O

InChI 1/C15H18O9/c16-8-3-1-2-7(6-8)4-5-9(17)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15-16,18-20H,4-5H2,(H,21,22)/f/h21H

InChI_3D 1S/C15H18O9/c16-8-3-1-2-7(6-8)4-5-9(17)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15-16,18-20H,4-5H2,(H,21,22)/t10-,11-,12-,13-,15+/m0/s1

AuxInfo 1/1/N:1,2,3,14,15,4,5,6,8,11,10,12,9,7,13,19,17,22,21,23,16,20,24,18/E:(21,22)/F:1,2,3,14,15,4,5,6,8,11,10,12,9,7,13,19,17,22,21,23,20,16,24,18/rA:42cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s9;s10;s11;s12;s5;s8s14;d7;d8;s9s13;s6;s7;s10;s11;s12;s8s13;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;/rC:1.3135,7.734,0;.9719,6.7941,0;2.3039,7.9061,0;2.6009,6.1967,0;1.6106,6.0246,0;2.9526,7.1383,0;-2.5903,1.1954,0;.5734,3.2096,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.2649,5.0863,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;3.9379,7.3095,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;.9926,8.1174,0;.4793,6.7085,0;2.4747,8.376,0;2.9203,5.812,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.734,4.9134,0;.7957,5.2591,0;.45,4.3208,0;1.3883,3.9751,0;4.11,7.779,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI188374_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188374_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188374_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188374_s0.sdf

Formula	C₁₅H₁₈O₉
MW	342.3
InChIKey	JFCHPLFFTHMUOP-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	-1.2398
PSA	153.75
MR	77.4002
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.13419
PM7_Total_Energy_ev	-4743.32454
PM7_Electronic_Energy_ev	-36246.24899
PM7_Dipole_Debye	2.64858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-0.122
PM7_COSMO_Area_square_ang	299.42
PM7_COSMO_Volue_cubic_ang	374.47
PM7_Electron_Affinity_ev	0.122
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	8.883
PM7_Global_Hardness_ev	4.4415
PM7_Global_Softness_ev	0.2251491613193741
PM7_Chemical_Potential_ev	-4.5635
PM7_Electronigativity_ev	4.5635
PM7_Back_Donation_Energy_ev	-1.110375
PM7_Electrophilicity_ev	2.344425560058539
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[3-(3-hydroxyphenyl)propanoyloxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1)O)CCC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	O=C(O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)CCc1cccc(c1)O
InChI	1/C15H18O9/c16-8-3-1-2-7(6-8)4-5-9(17)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15-16,18-20H,4-5H2,(H,21,22)/f/h21H
InChI_3D	1S/C15H18O9/c16-8-3-1-2-7(6-8)4-5-9(17)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15-16,18-20H,4-5H2,(H,21,22)/t10-,11-,12-,13-,15+/m0/s1
AuxInfo	1/1/N:1,2,3,14,15,4,5,6,8,11,10,12,9,7,13,19,17,22,21,23,16,20,24,18/E:(21,22)/F:1,2,3,14,15,4,5,6,8,11,10,12,9,7,13,19,17,22,21,23,20,16,24,18/rA:42cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s9;s10;s11;s12;s5;s8s14;d7;d8;s9s13;s6;s7;s10;s11;s12;s8s13;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;/rC:1.3135,7.734,0;.9719,6.7941,0;2.3039,7.9061,0;2.6009,6.1967,0;1.6106,6.0246,0;2.9526,7.1383,0;-2.5903,1.1954,0;.5734,3.2096,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.2649,5.0863,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;3.9379,7.3095,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;.9926,8.1174,0;.4793,6.7085,0;2.4747,8.376,0;2.9203,5.812,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.734,4.9134,0;.7957,5.2591,0;.45,4.3208,0;1.3883,3.9751,0;4.11,7.779,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI188374_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188374_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188374_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188374_s0.sdf