CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184873_s0 (99563)

Formula C₁₄H₁₆O₁₀

MW 344.27

InChIKey RVIUQHYENGKVCZ-AVPLDXOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.72

logP -1.7097

PSA 173.98

MR 74.765

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.78539

PM7_Total_Energy_ev -4888.32704

PM7_Electronic_Energy_ev -34912.72352

PM7_Dipole_Debye 5.16

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.442

PM7_LUMO_Energy_ev -0.498

PM7_COSMO_Area_square_ang 318.24

PM7_COSMO_Volue_cubic_ang 372.16

PM7_Electron_Affinity_ev 0.498

PM7_Ionization_Energy_ev 9.442

PM7_Energy_Gap_ev 8.944

PM7_Global_Hardness_ev 4.472

PM7_Global_Softness_ev 0.22361359570661896

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -1.118

PM7_Electrophilicity_ev 2.761728533094812

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

SMILES c1cc(c(cc1CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O

Canonical_SMILES OC(=O)Cc1ccc(c(c1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C14H16O10/c15-6-2-1-5(4-8(16)17)3-7(6)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14-15,18-20H,4H2,(H,16,17)(H,21,22)/f/h16,21H

InChI_3D 1S/C14H16O10/c15-6-2-1-5(4-8(16)17)3-7(6)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14-15,18-20H,4H2,(H,16,17)(H,21,22)/t9-,10-,11-,12-,14+/m0/s1

AuxInfo 1/1/N:1,2,3,14,4,5,6,8,11,10,12,9,7,13,18,16,20,22,21,23,15,19,24,17/E:(16,17)(21,22)/F:1,2,3,14,4,5,6,8,11,10,12,9,7,13,18,20,16,22,21,23,19,15,24,17/rA:40cCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s9;s10;s11;s12;s4s8;d7;d8;s9s13;s5;s7;s8;s10;s11;s12;s6s13;s1;s2;s3;s9;s10;s11;s12;s13;s14;s14;s18;s19;s20;s21;s22;s23;/rC:4.1799,2.9521,0;3.5424,3.7226,0;2.8463,1.8421,0;3.8369,2.0128,0;2.5517,3.5519,0;2.1987,2.6108,0;-1.2132,2.441,0;5.1187,.4775,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.4778,1.2451,0;-.5734,3.2096,0;6.1039,.6487,0;0,2.0104,0;1.9143,4.3224,0;-2.1987,2.6108,0;4.7743,-.4614,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.6727,3.037,0;3.7159,4.1915,0;2.6748,1.3724,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.094,.9247,0;4.8616,1.5656,0;2.0885,4.791,0;-2.3716,3.08,0;5.0948,-.8452,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI184873_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184873_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184873_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184873_s0.sdf

Formula	C₁₄H₁₆O₁₀
MW	344.27
InChIKey	RVIUQHYENGKVCZ-AVPLDXOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.72
logP	-1.7097
PSA	173.98
MR	74.765
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.78539
PM7_Total_Energy_ev	-4888.32704
PM7_Electronic_Energy_ev	-34912.72352
PM7_Dipole_Debye	5.16
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.442
PM7_LUMO_Energy_ev	-0.498
PM7_COSMO_Area_square_ang	318.24
PM7_COSMO_Volue_cubic_ang	372.16
PM7_Electron_Affinity_ev	0.498
PM7_Ionization_Energy_ev	9.442
PM7_Energy_Gap_ev	8.944
PM7_Global_Hardness_ev	4.472
PM7_Global_Softness_ev	0.22361359570661896
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-1.118
PM7_Electrophilicity_ev	2.761728533094812
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-[5-(carboxymethyl)-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O
Canonical_SMILES	OC(=O)Cc1ccc(c(c1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C14H16O10/c15-6-2-1-5(4-8(16)17)3-7(6)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14-15,18-20H,4H2,(H,16,17)(H,21,22)/f/h16,21H
InChI_3D	1S/C14H16O10/c15-6-2-1-5(4-8(16)17)3-7(6)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14-15,18-20H,4H2,(H,16,17)(H,21,22)/t9-,10-,11-,12-,14+/m0/s1
AuxInfo	1/1/N:1,2,3,14,4,5,6,8,11,10,12,9,7,13,18,16,20,22,21,23,15,19,24,17/E:(16,17)(21,22)/F:1,2,3,14,4,5,6,8,11,10,12,9,7,13,18,20,16,22,21,23,19,15,24,17/rA:40cCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s9;s10;s11;s12;s4s8;d7;d8;s9s13;s5;s7;s8;s10;s11;s12;s6s13;s1;s2;s3;s9;s10;s11;s12;s13;s14;s14;s18;s19;s20;s21;s22;s23;/rC:4.1799,2.9521,0;3.5424,3.7226,0;2.8463,1.8421,0;3.8369,2.0128,0;2.5517,3.5519,0;2.1987,2.6108,0;-1.2132,2.441,0;5.1187,.4775,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.4778,1.2451,0;-.5734,3.2096,0;6.1039,.6487,0;0,2.0104,0;1.9143,4.3224,0;-2.1987,2.6108,0;4.7743,-.4614,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.6727,3.037,0;3.7159,4.1915,0;2.6748,1.3724,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.094,.9247,0;4.8616,1.5656,0;2.0885,4.791,0;-2.3716,3.08,0;5.0948,-.8452,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI184873_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184873_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184873_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184873_s0.sdf