CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10018 (4595)

Formula C₁₂H₁₇NO₇

MW 287.27

InChIKey JRCWYCAEAZEYNW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.43

logP -2.61392

PSA 143.4

MR 62.862

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.89363

PM7_Total_Energy_ev -3955.21714

PM7_Electronic_Energy_ev -27171.84015

PM7_Dipole_Debye 6.05774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.496

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 282.77

PM7_COSMO_Volue_cubic_ang 324.36

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 10.496

PM7_Energy_Gap_ev 10.313

PM7_Global_Hardness_ev 5.1565

PM7_Global_Softness_ev 0.1939299912731504

PM7_Chemical_Potential_ev -5.3395

PM7_Electronigativity_ev 5.3395

PM7_Back_Donation_Energy_ev -1.289125

PM7_Electrophilicity_ev 2.764497260738873

OPENEYE_Name (1~{R},4~{R})-4-hydroxy-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(C1)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](C2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2

InChI_3D 1S/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2/t6-,7+,8+,9-,10+,11-,12-/m0/s1

AuxInfo 1/0/N:2,3,4,12,1,5,9,7,6,8,10,11,13,19,15,17,16,18,14,20/rA:37cCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;;s2s4;;s6;s6;s7;s8;s1s3s4;s9;t1;s9s10;s5;s6;s7;s8;s12;s10s11;s2;s3;s4;s4;s5;s6;s7;s8;s9;s10;s12;s12;s15;s16;s17;s18;s19;/rC:2.7144,3.6394,0;1.7153,5.6975,0;2.3549,4.9269,0;.8481,4.327,0;.7838,5.3294,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.8182,4.0831,0;-1.4725,3.1448,0;3.6105,3.1957,0;0,2.0104,0;-.2021,5.162,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;1.8394,6.1818,0;2.8539,4.9585,0;.777,3.8321,0;.3485,4.3466,0;.6493,5.8109,0;-.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;-.5211,5.547,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI10018;ChEBI138780

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10018.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10018.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10018.sdf

Formula	C₁₂H₁₇NO₇
MW	287.27
InChIKey	JRCWYCAEAZEYNW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.43
logP	-2.61392
PSA	143.4
MR	62.862
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.89363
PM7_Total_Energy_ev	-3955.21714
PM7_Electronic_Energy_ev	-27171.84015
PM7_Dipole_Debye	6.05774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.496
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	282.77
PM7_COSMO_Volue_cubic_ang	324.36
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	10.496
PM7_Energy_Gap_ev	10.313
PM7_Global_Hardness_ev	5.1565
PM7_Global_Softness_ev	0.1939299912731504
PM7_Chemical_Potential_ev	-5.3395
PM7_Electronigativity_ev	5.3395
PM7_Back_Donation_Energy_ev	-1.289125
PM7_Electrophilicity_ev	2.764497260738873
OPENEYE_Name	(1~{R},4~{R})-4-hydroxy-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(C1)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](C2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2
InChI_3D	1S/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2/t6-,7+,8+,9-,10+,11-,12-/m0/s1
AuxInfo	1/0/N:2,3,4,12,1,5,9,7,6,8,10,11,13,19,15,17,16,18,14,20/rA:37cCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;;s2s4;;s6;s6;s7;s8;s1s3s4;s9;t1;s9s10;s5;s6;s7;s8;s12;s10s11;s2;s3;s4;s4;s5;s6;s7;s8;s9;s10;s12;s12;s15;s16;s17;s18;s19;/rC:2.7144,3.6394,0;1.7153,5.6975,0;2.3549,4.9269,0;.8481,4.327,0;.7838,5.3294,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.8182,4.0831,0;-1.4725,3.1448,0;3.6105,3.1957,0;0,2.0104,0;-.2021,5.162,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;1.8394,6.1818,0;2.8539,4.9585,0;.777,3.8321,0;.3485,4.3466,0;.6493,5.8109,0;-.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;-.5211,5.547,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI10018;ChEBI138780
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10018.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10018.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10018.sdf