CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5578 (2369)

Formula C₁₂H₁₇NO₈

MW 303.27

InChIKey HASDUOHKNMHNJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.34

logP -3.64312

PSA 163.63

MR 64.0238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.69602

PM7_Total_Energy_ev -4250.27762

PM7_Electronic_Energy_ev -29895.64198

PM7_Dipole_Debye 7.38977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.478

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 287.34

PM7_COSMO_Volue_cubic_ang 333.22

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 10.478

PM7_Energy_Gap_ev 10.017

PM7_Global_Hardness_ev 5.0085

PM7_Global_Softness_ev 0.1996605770190676

PM7_Chemical_Potential_ev -5.4695

PM7_Electronigativity_ev 5.4695

PM7_Back_Donation_Energy_ev -1.252125

PM7_Electrophilicity_ev 2.9864660327443344

OPENEYE_Name (1~{R},4~{S},5~{R})-4,5-dihydroxy-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclopent-2-ene-1-carbonitrile

SMILES C(#N)C1(C=CC(C1O)O)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@]2(C#N)C=C[C@@H]([C@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2

InChI_3D 1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6+,7+,8-,9+,10+,11-,12+/m0/s1

AuxInfo 1/0/N:2,3,12,1,4,9,7,6,8,5,10,11,13,20,15,18,17,19,16,14,21/rA:38cCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;s4;;s6;s6;s7;s8;s1s3s5;s9;t1;s9s10;s4;s5;s6;s7;s8;s12;s10s11;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s15;s16;s17;s18;s19;s20;/rC:3.1272,2.6029,0;.5238,4.6224,0;.5891,3.6232,0;1.4533,4.9955,0;2.0957,4.2234,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;4.0234,2.1591,0;0,2.0104,0;2.9076,5.969,0;2.8796,3.6024,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;.1007,4.8888,0;.205,3.303,0;1.2199,5.4377,0;2.445,4.5811,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.8745,6.4679,0;3.3444,3.7866,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI5578

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5578.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5578.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5578.sdf

Formula	C₁₂H₁₇NO₈
MW	303.27
InChIKey	HASDUOHKNMHNJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.34
logP	-3.64312
PSA	163.63
MR	64.0238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.69602
PM7_Total_Energy_ev	-4250.27762
PM7_Electronic_Energy_ev	-29895.64198
PM7_Dipole_Debye	7.38977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.478
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	287.34
PM7_COSMO_Volue_cubic_ang	333.22
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	10.478
PM7_Energy_Gap_ev	10.017
PM7_Global_Hardness_ev	5.0085
PM7_Global_Softness_ev	0.1996605770190676
PM7_Chemical_Potential_ev	-5.4695
PM7_Electronigativity_ev	5.4695
PM7_Back_Donation_Energy_ev	-1.252125
PM7_Electrophilicity_ev	2.9864660327443344
OPENEYE_Name	(1~{R},4~{S},5~{R})-4,5-dihydroxy-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclopent-2-ene-1-carbonitrile
SMILES	C(#N)C1(C=CC(C1O)O)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@]2(C#N)C=C[C@@H]([C@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2
InChI_3D	1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6+,7+,8-,9+,10+,11-,12+/m0/s1
AuxInfo	1/0/N:2,3,12,1,4,9,7,6,8,5,10,11,13,20,15,18,17,19,16,14,21/rA:38cCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;s4;;s6;s6;s7;s8;s1s3s5;s9;t1;s9s10;s4;s5;s6;s7;s8;s12;s10s11;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s15;s16;s17;s18;s19;s20;/rC:3.1272,2.6029,0;.5238,4.6224,0;.5891,3.6232,0;1.4533,4.9955,0;2.0957,4.2234,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;4.0234,2.1591,0;0,2.0104,0;2.9076,5.969,0;2.8796,3.6024,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;.1007,4.8888,0;.205,3.303,0;1.2199,5.4377,0;2.445,4.5811,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.8745,6.4679,0;3.3444,3.7866,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI5578
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5578.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5578.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5578.sdf