CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189761_s0 (103910)

Formula C₉H₁₄O₉

MW 266.2

InChIKey OHOQATLPDOXOOC-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.2

logP -3.1958

PSA 153.75

MR 52.052

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.12102

PM7_Total_Energy_ev -3952.61495

PM7_Electronic_Energy_ev -23923.92185

PM7_Dipole_Debye 2.75983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.662

PM7_LUMO_Energy_ev 0.434

PM7_COSMO_Area_square_ang 262.48

PM7_COSMO_Volue_cubic_ang 281.37

PM7_Electron_Affinity_ev -0.434

PM7_Ionization_Energy_ev 10.662

PM7_Energy_Gap_ev 11.096

PM7_Global_Hardness_ev 5.548

PM7_Global_Softness_ev 0.1802451333813987

PM7_Chemical_Potential_ev -5.114

PM7_Electronigativity_ev 5.114

PM7_Back_Donation_Energy_ev -1.387

PM7_Electrophilicity_ev 2.3569751261715934

OPENEYE_Name 3-oxo-3-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]propanoic acid

SMILES C(=O)(CC(=O)OCC1C(C(C(C(O1)O)O)O)O)O

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

InChI 1/C9H14O9/c10-4(11)1-5(12)17-2-3-6(13)7(14)8(15)9(16)18-3/h3,6-9,13-16H,1-2H2,(H,10,11)/f/h10H

InChI_3D 1S/C9H14O9/c10-4(11)1-5(12)17-2-3-6(13)7(14)8(15)9(16)18-3/h3,6-9,13-16H,1-2H2,(H,10,11)/t3-,6-,7+,8+,9-/m1/s1

AuxInfo 1/1/N:8,9,6,1,2,4,3,5,7,10,13,11,15,14,16,17,18,12/E:(10,11)/F:8,9,6,1,2,4,3,5,7,13,10,11,15,14,16,17,18,12/rA:32cCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2;s6;d1;d2;s6s7;s1;s3;s4;s5;s7;s2s9;s3;s4;s5;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;/rC:-3.4951,6.1296,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1494,5.1912,0;-1.4725,3.1448,0;-2.8554,6.8982,0;-3.4435,3.4843,0;0,2.0104,0;-4.4806,6.2994,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.6802,5.3641,0;-3.6186,5.0184,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-4.6535,6.7685,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates ChEBI189761_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189761_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189761_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189761_s0.sdf

Formula	C₉H₁₄O₉
MW	266.2
InChIKey	OHOQATLPDOXOOC-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.2
logP	-3.1958
PSA	153.75
MR	52.052
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.12102
PM7_Total_Energy_ev	-3952.61495
PM7_Electronic_Energy_ev	-23923.92185
PM7_Dipole_Debye	2.75983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.662
PM7_LUMO_Energy_ev	0.434
PM7_COSMO_Area_square_ang	262.48
PM7_COSMO_Volue_cubic_ang	281.37
PM7_Electron_Affinity_ev	-0.434
PM7_Ionization_Energy_ev	10.662
PM7_Energy_Gap_ev	11.096
PM7_Global_Hardness_ev	5.548
PM7_Global_Softness_ev	0.1802451333813987
PM7_Chemical_Potential_ev	-5.114
PM7_Electronigativity_ev	5.114
PM7_Back_Donation_Energy_ev	-1.387
PM7_Electrophilicity_ev	2.3569751261715934
OPENEYE_Name	3-oxo-3-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]propanoic acid
SMILES	C(=O)(CC(=O)OCC1C(C(C(C(O1)O)O)O)O)O
Canonical_SMILES	OC(=O)CC(=O)OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C9H14O9/c10-4(11)1-5(12)17-2-3-6(13)7(14)8(15)9(16)18-3/h3,6-9,13-16H,1-2H2,(H,10,11)/f/h10H
InChI_3D	1S/C9H14O9/c10-4(11)1-5(12)17-2-3-6(13)7(14)8(15)9(16)18-3/h3,6-9,13-16H,1-2H2,(H,10,11)/t3-,6-,7+,8+,9-/m1/s1
AuxInfo	1/1/N:8,9,6,1,2,4,3,5,7,10,13,11,15,14,16,17,18,12/E:(10,11)/F:8,9,6,1,2,4,3,5,7,13,10,11,15,14,16,17,18,12/rA:32cCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2;s6;d1;d2;s6s7;s1;s3;s4;s5;s7;s2s9;s3;s4;s5;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;/rC:-3.4951,6.1296,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1494,5.1912,0;-1.4725,3.1448,0;-2.8554,6.8982,0;-3.4435,3.4843,0;0,2.0104,0;-4.4806,6.2994,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.6802,5.3641,0;-3.6186,5.0184,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-4.6535,6.7685,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	ChEBI189761_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189761_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189761_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189761_s0.sdf