CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17074_t1 (6119)

Formula C₈H₁₆N₂O₇

MW 252.22

InChIKey YHLRMABUJXBLCK-KTKRTIGZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.97

logP -2.1241

PSA 140.49

MR 53.4962

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.40876

PM7_Total_Energy_ev -3635.37792

PM7_Electronic_Energy_ev -23456.79302

PM7_Dipole_Debye 7.21462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.285

PM7_LUMO_Energy_ev -0.439

PM7_COSMO_Area_square_ang 240.79

PM7_COSMO_Volue_cubic_ang 276.65

PM7_Electron_Affinity_ev 0.439

PM7_Ionization_Energy_ev 10.285

PM7_Energy_Gap_ev 9.846

PM7_Global_Hardness_ev 4.923

PM7_Global_Softness_ev 0.20312817387771684

PM7_Chemical_Potential_ev -5.362

PM7_Electronigativity_ev 5.362

PM7_Back_Donation_Energy_ev -1.23075

PM7_Electrophilicity_ev 2.9200735323989435

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[[methyl(oxo)-$l^{5}-azanylidene]amino]methoxy]tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)OCN=N(=O)C)CO)O)O

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

InChI 1/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9-

InChI_3D 1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9+/t4-,5-,6+,7-,8-/m1/s1

AuxInfo 1/0/N:6,7,8,4,2,1,3,5,9,10,16,14,13,15,11,17,12/CRV:10.5/rA:33cCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;;s8;s6d9;d10;s4s5;s1;s2;s3;s7;s5s8;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.6106,6.0246,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.9046,4.3177,0;1.2649,5.0863,0;.2794,4.9165,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.1414,6.1975,0;2.0798,5.8518,0;1.7834,6.4938,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI17074_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17074_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17074_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17074_t1.sdf

Formula	C₈H₁₆N₂O₇
MW	252.22
InChIKey	YHLRMABUJXBLCK-KTKRTIGZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.97
logP	-2.1241
PSA	140.49
MR	53.4962
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.40876
PM7_Total_Energy_ev	-3635.37792
PM7_Electronic_Energy_ev	-23456.79302
PM7_Dipole_Debye	7.21462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.285
PM7_LUMO_Energy_ev	-0.439
PM7_COSMO_Area_square_ang	240.79
PM7_COSMO_Volue_cubic_ang	276.65
PM7_Electron_Affinity_ev	0.439
PM7_Ionization_Energy_ev	10.285
PM7_Energy_Gap_ev	9.846
PM7_Global_Hardness_ev	4.923
PM7_Global_Softness_ev	0.20312817387771684
PM7_Chemical_Potential_ev	-5.362
PM7_Electronigativity_ev	5.362
PM7_Back_Donation_Energy_ev	-1.23075
PM7_Electrophilicity_ev	2.9200735323989435
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[[methyl(oxo)-$l^{5}-azanylidene]amino]methoxy]tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OCN=N(=O)C)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC/N=N(/O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9-
InChI_3D	1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9+/t4-,5-,6+,7-,8-/m1/s1
AuxInfo	1/0/N:6,7,8,4,2,1,3,5,9,10,16,14,13,15,11,17,12/CRV:10.5/rA:33cCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;;s8;s6d9;d10;s4s5;s1;s2;s3;s7;s5s8;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.6106,6.0246,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.9046,4.3177,0;1.2649,5.0863,0;.2794,4.9165,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.1414,6.1975,0;2.0798,5.8518,0;1.7834,6.4938,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI17074_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17074_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17074_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17074_t1.sdf