CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185160_s0 (99819)

Formula C₁₅H₁₈O₉

MW 342.3

InChIKey HMMPRDNOKOKWJD-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 4

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 -0.98

logP -1.2053

PSA 153.75

MR 78.0002

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.96089

PM7_Total_Energy_ev -4742.30448

PM7_Electronic_Energy_ev -36002.56574

PM7_Dipole_Debye 5.64638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 309.25

PM7_COSMO_Volue_cubic_ang 380.11

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 9.112

PM7_Global_Hardness_ev 4.556

PM7_Global_Softness_ev 0.21949078138718173

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -1.139

PM7_Electrophilicity_ev 2.6673507462686565

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[2-hydroxy-6-(3-oxopropyl)phenoxy]tetrahydropyran-2-carboxylic acid

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

Canonical_SMILES O=CCCc1cccc(c1O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)O

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

InChI_3D 1S/C15H18O9/c16-6-2-4-7-3-1-5-8(17)12(7)23-15-11(20)9(18)10(19)13(24-15)14(21)22/h1,3,5-6,9-11,13,15,17-20H,2,4H2,(H,21,22)/t9-,10+,11+,13+,15+/m1/s1

AuxInfo 1/1/N:1,15,2,14,3,7,4,5,11,10,12,6,9,8,13,16,19,22,21,23,17,20,24,18/E:(21,22)/F:1,15,2,14,3,7,4,5,11,10,12,6,9,8,13,16,19,22,21,23,20,17,24,18/rA:42cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;s10;s11;s12;s4;s7s14;d7;d8;s9s13;s5;s8;s10;s11;s12;s6s13;s1;s2;s3;s7;s9;s10;s11;s12;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;/rC:4.1799,2.9521,0;3.5424,3.7226,0;3.8369,2.0128,0;2.5517,3.5519,0;2.8463,1.8421,0;2.1987,2.6108,0;.6393,5.8633,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.9142,4.3224,0;1.2768,5.0928,0;.9877,6.8006,0;-.5734,3.2096,0;0,2.0104,0;2.5034,.9027,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.2077,-.4429,0;1.2132,2.441,0;4.6727,3.037,0;3.7159,4.1915,0;4.1574,1.6289,0;.1463,5.7798,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.36,.5838,0;1.3597,1.4149,0;1.529,4.0036,0;2.2995,4.6411,0;1.662,5.4116,0;.8915,4.7741,0;2.8244,.5194,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;1.6999,-.5306,0;

Duplicates ChEBI185160_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185160_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185160_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185160_s0.sdf

Formula	C₁₅H₁₈O₉
MW	342.3
InChIKey	HMMPRDNOKOKWJD-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	4
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	-0.98
logP	-1.2053
PSA	153.75
MR	78.0002
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.96089
PM7_Total_Energy_ev	-4742.30448
PM7_Electronic_Energy_ev	-36002.56574
PM7_Dipole_Debye	5.64638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	309.25
PM7_COSMO_Volue_cubic_ang	380.11
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	9.112
PM7_Global_Hardness_ev	4.556
PM7_Global_Softness_ev	0.21949078138718173
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-1.139
PM7_Electrophilicity_ev	2.6673507462686565
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[2-hydroxy-6-(3-oxopropyl)phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(c(c1)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCC=O
Canonical_SMILES	O=CCCc1cccc(c1O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)O
InChI	1/C15H18O9/c16-6-2-4-7-3-1-5-8(17)12(7)23-15-11(20)9(18)10(19)13(24-15)14(21)22/h1,3,5-6,9-11,13,15,17-20H,2,4H2,(H,21,22)/f/h21H
InChI_3D	1S/C15H18O9/c16-6-2-4-7-3-1-5-8(17)12(7)23-15-11(20)9(18)10(19)13(24-15)14(21)22/h1,3,5-6,9-11,13,15,17-20H,2,4H2,(H,21,22)/t9-,10+,11+,13+,15+/m1/s1
AuxInfo	1/1/N:1,15,2,14,3,7,4,5,11,10,12,6,9,8,13,16,19,22,21,23,17,20,24,18/E:(21,22)/F:1,15,2,14,3,7,4,5,11,10,12,6,9,8,13,16,19,22,21,23,20,17,24,18/rA:42cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;s10;s11;s12;s4;s7s14;d7;d8;s9s13;s5;s8;s10;s11;s12;s6s13;s1;s2;s3;s7;s9;s10;s11;s12;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;/rC:4.1799,2.9521,0;3.5424,3.7226,0;3.8369,2.0128,0;2.5517,3.5519,0;2.8463,1.8421,0;2.1987,2.6108,0;.6393,5.8633,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.9142,4.3224,0;1.2768,5.0928,0;.9877,6.8006,0;-.5734,3.2096,0;0,2.0104,0;2.5034,.9027,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.2077,-.4429,0;1.2132,2.441,0;4.6727,3.037,0;3.7159,4.1915,0;4.1574,1.6289,0;.1463,5.7798,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.36,.5838,0;1.3597,1.4149,0;1.529,4.0036,0;2.2995,4.6411,0;1.662,5.4116,0;.8915,4.7741,0;2.8244,.5194,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;1.6999,-.5306,0;
Duplicates	ChEBI185160_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185160_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185160_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185160_s0.sdf