CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7765_s0 (3459)

Formula C₁₂H₁₆O₁₂

MW 352.25

InChIKey LLVVMXFNKAHVEZ-FQFUPTBWNA-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 8

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.93

logP -4.0582

PSA 203.44

MR 67.7036

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -469.72629

PM7_Total_Energy_ev -5232.55352

PM7_Electronic_Energy_ev -37723.605

PM7_Dipole_Debye 5.1358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.324

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 313.03

PM7_COSMO_Volue_cubic_ang 365.67

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 10.324

PM7_Energy_Gap_ev 9.304

PM7_Global_Hardness_ev 4.652

PM7_Global_Softness_ev 0.21496130696474636

PM7_Chemical_Potential_ev -5.672

PM7_Electronigativity_ev 5.672

PM7_Back_Donation_Energy_ev -1.163

PM7_Electrophilicity_ev 3.457822871883061

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

SMILES C1=C(OC(C(C1O)O)OC2C(OC(C(C2O)O)O)C(=O)O)C(=O)O

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

InChI 1/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4-,5+,6-,7-,8+,11+,12-/m0/s1

AuxInfo 1/1/N:1,5,2,7,9,10,8,6,3,4,12,11,19,20,21,22,13,17,14,18,23,15,16,24/E:(17,18)(19,20)/F:1,5,2,7,9,10,8,6,3,4,12,11,19,20,21,22,17,13,18,14,23,15,16,24/rA:40cCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s4;s5;s6;s8;s9;s7;s10;d3;d4;s2s11;s6s12;s3;s4;s5;s7;s9;s10;s12;s8s11;s1;s5;s6;s7;s8;s9;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;1.4839,6.0287,0;;1.8241,5.0883,0;.8675,.4975,0;1.8182,4.0831,0;2.6828,3.5806,0;3.5532,4.073,0;.8675,1.5027,0;3.5591,5.0781,0;-1.7379,3.0001,0;2.1282,6.7935,0;0,2.0104,0;2.6946,5.5909,0;-2.5995,1.4976,0;.4994,6.2042,0;1.1236,-1.3417,0;2.5912,.7997,0;3.7985,2.2323,0;5.2786,4.365,0;3.9103,6.0144,0;1.2132,2.441,0;-1.3001,.2469,0;-.321,-.3833,0;1.3314,5.0034,0;1.0376,.0273,0;1.3262,4.1724,0;2.3595,3.1991,0;3.7205,3.6018,0;1.3597,1.4149,0;4.0508,4.9875,0;-3.0333,1.7463,0;.3293,6.6744,0;.9521,-1.8113,0;2.9122,.4164,0;3.6243,1.7637,0;5.5974,3.9798,0;3.5927,6.4006,0;

Duplicates ChEBI7765_s0;ChEBI15863_s0;ChEBI27450_s0;ChEBI35333_s0;ChEBI179920_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7765_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7765_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7765_s0.sdf

Formula	C₁₂H₁₆O₁₂
MW	352.25
InChIKey	LLVVMXFNKAHVEZ-FQFUPTBWNA-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	8
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.93
logP	-4.0582
PSA	203.44
MR	67.7036
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-469.72629
PM7_Total_Energy_ev	-5232.55352
PM7_Electronic_Energy_ev	-37723.605
PM7_Dipole_Debye	5.1358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.324
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	313.03
PM7_COSMO_Volue_cubic_ang	365.67
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	10.324
PM7_Energy_Gap_ev	9.304
PM7_Global_Hardness_ev	4.652
PM7_Global_Softness_ev	0.21496130696474636
PM7_Chemical_Potential_ev	-5.672
PM7_Electronigativity_ev	5.672
PM7_Back_Donation_Energy_ev	-1.163
PM7_Electrophilicity_ev	3.457822871883061
OPENEYE_Name	(2~{R},3~{S},4~{S})-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-2-carboxy-4,5,6-trihydroxy-tetrahydropyran-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
SMILES	C1=C(OC(C(C1O)O)OC2C(OC(C(C2O)O)O)C(=O)O)C(=O)O
Canonical_SMILES	O[C@H]1C=C(O[C@H]([C@H]1O)O[C@@H]1[C@@H](O[C@H]([C@H]([C@H]1O)O)O)C(=O)O)C(=O)O
InChI	1/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4-,5+,6-,7-,8+,11+,12-/m0/s1
AuxInfo	1/1/N:1,5,2,7,9,10,8,6,3,4,12,11,19,20,21,22,13,17,14,18,23,15,16,24/E:(17,18)(19,20)/F:1,5,2,7,9,10,8,6,3,4,12,11,19,20,21,22,17,13,18,14,23,15,16,24/rA:40cCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s4;s5;s6;s8;s9;s7;s10;d3;d4;s2s11;s6s12;s3;s4;s5;s7;s9;s10;s12;s8s11;s1;s5;s6;s7;s8;s9;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;1.4839,6.0287,0;;1.8241,5.0883,0;.8675,.4975,0;1.8182,4.0831,0;2.6828,3.5806,0;3.5532,4.073,0;.8675,1.5027,0;3.5591,5.0781,0;-1.7379,3.0001,0;2.1282,6.7935,0;0,2.0104,0;2.6946,5.5909,0;-2.5995,1.4976,0;.4994,6.2042,0;1.1236,-1.3417,0;2.5912,.7997,0;3.7985,2.2323,0;5.2786,4.365,0;3.9103,6.0144,0;1.2132,2.441,0;-1.3001,.2469,0;-.321,-.3833,0;1.3314,5.0034,0;1.0376,.0273,0;1.3262,4.1724,0;2.3595,3.1991,0;3.7205,3.6018,0;1.3597,1.4149,0;4.0508,4.9875,0;-3.0333,1.7463,0;.3293,6.6744,0;.9521,-1.8113,0;2.9122,.4164,0;3.6243,1.7637,0;5.5974,3.9798,0;3.5927,6.4006,0;
Duplicates	ChEBI7765_s0;ChEBI15863_s0;ChEBI27450_s0;ChEBI35333_s0;ChEBI179920_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7765_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7765_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7765_s0.sdf