CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17676 (6540)

Formula C₁₂H₁₈O₁₃

MW 370.27

InChIKey IMNADAQGVSDVMI-CMLSCEPHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 13

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.75

logP -5.2126

PSA 223.67

MR 69.3394

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -536.64034

PM7_Total_Energy_ev -5555.48606

PM7_Electronic_Energy_ev -40293.92919

PM7_Dipole_Debye 6.79515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.771

PM7_LUMO_Energy_ev -0.188

PM7_COSMO_Area_square_ang 327.22

PM7_COSMO_Volue_cubic_ang 377.92

PM7_Electron_Affinity_ev 0.188

PM7_Ionization_Energy_ev 10.771

PM7_Energy_Gap_ev 10.583

PM7_Global_Hardness_ev 5.2915

PM7_Global_Softness_ev 0.18898233015213078

PM7_Chemical_Potential_ev -5.4795

PM7_Electronigativity_ev 5.4795

PM7_Back_Donation_Energy_ev -1.322875

PM7_Electrophilicity_ev 2.8370896957384484

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxy-2,4,5-trihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2O)C(=O)O)O)O)O)O)O)O

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

InChI 1/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/f/h18,20H

InChI_3D 1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1

AuxInfo 1/1/N:7,5,6,8,9,4,3,10,2,1,12,11,21,19,20,22,23,14,18,13,17,24,16,15,25/E:(18,19)(20,21)/F:7,5,6,8,9,4,3,10,2,1,12,11,21,19,20,22,23,18,14,17,13,24,16,15,25/rA:43cCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;d1;d2;s3s11;s4s12;s1;s2;s5;s6;s7;s8;s9;s12;s10s11;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:-1.2132,2.441,0;4.5442,4.9052,0;-.8675,1.5027,0;3.5592,5.0779,0;-.8675,.4975,0;2.6902,5.5831,0;;1.8241,5.0831,0;.8675,.4975,0;1.8182,4.0831,0;.8675,1.5027,0;2.6872,3.578,0;-.5734,3.2096,0;4.8871,3.9659,0;0,2.0104,0;3.5622,4.0728,0;-2.1987,2.6108,0;5.1862,5.6719,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.1236,-1.3417,0;.8386,4.9134,0;2.5912,.7997,0;3.3247,2.8075,0;1.2132,2.441,0;-1.3597,1.4149,0;3.7307,5.5476,0;-1.36,.5838,0;3.0123,5.9655,0;-.321,-.3833,0;1.654,5.5533,0;1.0376,.0273,0;1.3262,4.1724,0;1.3597,1.4149,0;2.364,3.1965,0;-2.3716,3.08,0;5.6787,5.5856,0;-1.9551,-1.2359,0;1.7382,7.3945,0;.9521,-1.8113,0;.5187,5.2977,0;2.9122,.4164,0;3.8177,2.8909,0;

Duplicates ChEBI17676

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17676.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17676.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17676.sdf

Formula	C₁₂H₁₈O₁₃
MW	370.27
InChIKey	IMNADAQGVSDVMI-CMLSCEPHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	13
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.75
logP	-5.2126
PSA	223.67
MR	69.3394
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-536.64034
PM7_Total_Energy_ev	-5555.48606
PM7_Electronic_Energy_ev	-40293.92919
PM7_Dipole_Debye	6.79515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.771
PM7_LUMO_Energy_ev	-0.188
PM7_COSMO_Area_square_ang	327.22
PM7_COSMO_Volue_cubic_ang	377.92
PM7_Electron_Affinity_ev	0.188
PM7_Ionization_Energy_ev	10.771
PM7_Energy_Gap_ev	10.583
PM7_Global_Hardness_ev	5.2915
PM7_Global_Softness_ev	0.18898233015213078
PM7_Chemical_Potential_ev	-5.4795
PM7_Electronigativity_ev	5.4795
PM7_Back_Donation_Energy_ev	-1.322875
PM7_Electrophilicity_ev	2.8370896957384484
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxy-2,4,5-trihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2O)C(=O)O)O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/f/h18,20H
InChI_3D	1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1
AuxInfo	1/1/N:7,5,6,8,9,4,3,10,2,1,12,11,21,19,20,22,23,14,18,13,17,24,16,15,25/E:(18,19)(20,21)/F:7,5,6,8,9,4,3,10,2,1,12,11,21,19,20,22,23,18,14,17,13,24,16,15,25/rA:43cCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;d1;d2;s3s11;s4s12;s1;s2;s5;s6;s7;s8;s9;s12;s10s11;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:-1.2132,2.441,0;4.5442,4.9052,0;-.8675,1.5027,0;3.5592,5.0779,0;-.8675,.4975,0;2.6902,5.5831,0;;1.8241,5.0831,0;.8675,.4975,0;1.8182,4.0831,0;.8675,1.5027,0;2.6872,3.578,0;-.5734,3.2096,0;4.8871,3.9659,0;0,2.0104,0;3.5622,4.0728,0;-2.1987,2.6108,0;5.1862,5.6719,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.1236,-1.3417,0;.8386,4.9134,0;2.5912,.7997,0;3.3247,2.8075,0;1.2132,2.441,0;-1.3597,1.4149,0;3.7307,5.5476,0;-1.36,.5838,0;3.0123,5.9655,0;-.321,-.3833,0;1.654,5.5533,0;1.0376,.0273,0;1.3262,4.1724,0;1.3597,1.4149,0;2.364,3.1965,0;-2.3716,3.08,0;5.6787,5.5856,0;-1.9551,-1.2359,0;1.7382,7.3945,0;.9521,-1.8113,0;.5187,5.2977,0;2.9122,.4164,0;3.8177,2.8909,0;
Duplicates	ChEBI17676
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17676.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17676.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17676.sdf