CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39470_m1 (12768)

Formula C₁₂H₁₆O₁₃

MW 368.25

InChIKey IGSYEZFZPOZFNC-LKPQJGPTNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 6

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.8

logP -5.2126

PSA 223.67

MR 69.3394

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -597.81649

PM7_Total_Energy_ev -5531.21012

PM7_Electronic_Energy_ev -41398.9919

PM7_Dipole_Debye 7.96103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.358

PM7_LUMO_Energy_ev 6.381

PM7_COSMO_Area_square_ang 302.06

PM7_COSMO_Volue_cubic_ang 369.01

PM7_Electron_Affinity_ev -6.381

PM7_Ionization_Energy_ev 3.358

PM7_Energy_Gap_ev 9.739

PM7_Global_Hardness_ev 4.8695

PM7_Global_Softness_ev 0.20535989321285553

PM7_Chemical_Potential_ev 1.5115

PM7_Electronigativity_ev -1.5115

PM7_Back_Donation_Energy_ev -1.217375

PM7_Electrophilicity_ev 0.23458591744532292

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

SMILES C(=O)(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)C(=O)[O-])O)O)O)[O-]

Canonical_SMILES OC(=O)[C@H]1O[C@H](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(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/fC12H16O13/q-2

InChI_3D 1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/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:7,5,8,10,9,6,3,4,1,2,11,12,20,19,21,23,22,13,15,14,16,24,17,25,18/E:(18,19)(20,21)/F:m/E:m/rA:41cCCCCCCCCCCCCO-O-OOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s10;s9;s1;s2;d1;d2;s4s11;s3s12;s5;s7;s8;s9;s10;s11;s6s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s21;s22;s23;s24;/rC:-1.2132,2.441,0;1.4839,6.0287,0;-.8675,1.5027,0;1.8241,5.0883,0;-.8675,.4975,0;1.8182,4.0831,0;;2.6828,3.5806,0;.8675,.4975,0;3.5532,4.073,0;3.5591,5.0781,0;.8675,1.5027,0;-2.1987,2.6108,0;.4994,6.2042,0;-.5734,3.2096,0;2.1282,6.7935,0;2.6946,5.5909,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;3.7985,2.2323,0;2.5912,.7997,0;5.2786,4.365,0;3.9103,6.0144,0;1.2132,2.441,0;-1.3597,1.4149,0;1.3314,5.0034,0;-1.36,.5838,0;1.3262,4.1724,0;-.321,-.3833,0;2.3595,3.1991,0;1.0376,.0273,0;3.7205,3.6018,0;4.0508,4.9875,0;1.3597,1.4149,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.6243,1.7637,0;2.9122,.4164,0;5.5974,3.9798,0;3.5927,6.4006,0;

Duplicates ChEBI39470_m1;ChEBI39473;ChEBI141004_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39470_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39470_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39470_m1.sdf

Formula	C₁₂H₁₆O₁₃
MW	368.25
InChIKey	IGSYEZFZPOZFNC-LKPQJGPTNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	6
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.8
logP	-5.2126
PSA	223.67
MR	69.3394
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-597.81649
PM7_Total_Energy_ev	-5531.21012
PM7_Electronic_Energy_ev	-41398.9919
PM7_Dipole_Debye	7.96103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.358
PM7_LUMO_Energy_ev	6.381
PM7_COSMO_Area_square_ang	302.06
PM7_COSMO_Volue_cubic_ang	369.01
PM7_Electron_Affinity_ev	-6.381
PM7_Ionization_Energy_ev	3.358
PM7_Energy_Gap_ev	9.739
PM7_Global_Hardness_ev	4.8695
PM7_Global_Softness_ev	0.20535989321285553
PM7_Chemical_Potential_ev	1.5115
PM7_Electronigativity_ev	-1.5115
PM7_Back_Donation_Energy_ev	-1.217375
PM7_Electrophilicity_ev	0.23458591744532292
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{S})-6-[(2~{S},3~{R},4~{R},5~{R},6~{S})-2-carboxylato-4,5,6-trihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)C(=O)[O-])O)O)O)[O-]
Canonical_SMILES	OC(=O)[C@H]1O[C@H](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(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/fC12H16O13/q-2
InChI_3D	1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/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:7,5,8,10,9,6,3,4,1,2,11,12,20,19,21,23,22,13,15,14,16,24,17,25,18/E:(18,19)(20,21)/F:m/E:m/rA:41cCCCCCCCCCCCCO-O-OOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s10;s9;s1;s2;d1;d2;s4s11;s3s12;s5;s7;s8;s9;s10;s11;s6s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s21;s22;s23;s24;/rC:-1.2132,2.441,0;1.4839,6.0287,0;-.8675,1.5027,0;1.8241,5.0883,0;-.8675,.4975,0;1.8182,4.0831,0;;2.6828,3.5806,0;.8675,.4975,0;3.5532,4.073,0;3.5591,5.0781,0;.8675,1.5027,0;-2.1987,2.6108,0;.4994,6.2042,0;-.5734,3.2096,0;2.1282,6.7935,0;2.6946,5.5909,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;3.7985,2.2323,0;2.5912,.7997,0;5.2786,4.365,0;3.9103,6.0144,0;1.2132,2.441,0;-1.3597,1.4149,0;1.3314,5.0034,0;-1.36,.5838,0;1.3262,4.1724,0;-.321,-.3833,0;2.3595,3.1991,0;1.0376,.0273,0;3.7205,3.6018,0;4.0508,4.9875,0;1.3597,1.4149,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.6243,1.7637,0;2.9122,.4164,0;5.5974,3.9798,0;3.5927,6.4006,0;
Duplicates	ChEBI39470_m1;ChEBI39473;ChEBI141004_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39470_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39470_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39470_m1.sdf