CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181413_s0 (96971)

Formula C₁₄H₁₅NO₇

MW 309.28

InChIKey LTHSNPIAECYJIX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP -2.2729

PSA 128.81

MR 75.0542

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.8363

PM7_Total_Energy_ev -4173.83835

PM7_Electronic_Energy_ev -29476.24905

PM7_Dipole_Debye 4.25763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.273

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 292.28

PM7_COSMO_Volue_cubic_ang 331.36

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 10.273

PM7_Energy_Gap_ev 9.249

PM7_Global_Hardness_ev 4.6245

PM7_Global_Softness_ev 0.21623959346956428

PM7_Chemical_Potential_ev -5.6485

PM7_Electronigativity_ev 5.6485

PM7_Back_Donation_Energy_ev -1.156125

PM7_Electrophilicity_ev 3.449621823980971

OPENEYE_Name 3~{H}-isoindol-1-yl (2~{S},3~{S},4~{S},5~{S})-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carboxylate

SMILES c1ccc2c(c1)C(=NC2)OC(=O)C3C(C(C(O3)(CO)O)O)O

Canonical_SMILES OC[C@]1(O)O[C@@H]([C@H]([C@@H]1O)O)C(=O)OC1=NCc2c1cccc2

InChI 1/C14H15NO7/c16-6-14(20)11(18)9(17)10(22-14)13(19)21-12-8-4-2-1-3-7(8)5-15-12/h1-4,9-11,16-18,20H,5-6H2

InChI_3D 1S/C14H15NO7/c16-6-14(20)11(18)9(17)10(22-14)13(19)21-12-8-4-2-1-3-7(8)5-15-12/h1-4,9-11,16-18,20H,5-6H2/t9-,10+,11+,14+/m1/s1

AuxInfo 1/0/N:2,1,4,3,9,14,6,5,11,10,12,7,8,13,15,21,18,19,16,20,22,17/rA:37cCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6;s8;s10;s11;s12;s13;d7s9;d8;s10s13;s11;s12;s13;s14;s7s8;s1;s2;s3;s4;s9;s9;s10;s11;s12;s14;s14;s18;s19;s20;s21;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.9809,-1.4716,0;2.6938,1.3168,0;4.2899,-2.4227,0;4.3903,-3.4176,0;5.3696,-3.6272,0;5.8738,-2.7618,0;6.5448,-2.0204,0;3.2858,.5022,0;4.6501,-.7285,0;5.203,-2.014,0;4.2033,-5.1576,0;6.2819,-4.0368,0;7.2863,-3.795,0;7.2158,-1.2789,0;3.0028,-1.2637,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;3.8006,-2.5256,0;3.8903,-3.416,0;5.214,-4.1024,0;6.1741,-1.6849,0;6.9155,-2.3559,0;3.7461,-5.3599,0;6.3327,-4.5342,0;7.7437,-3.5931,0;7.0625,-.803,0;

Duplicates ChEBI181413_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181413_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181413_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181413_s0.sdf

Formula	C₁₄H₁₅NO₇
MW	309.28
InChIKey	LTHSNPIAECYJIX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	-2.2729
PSA	128.81
MR	75.0542
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.8363
PM7_Total_Energy_ev	-4173.83835
PM7_Electronic_Energy_ev	-29476.24905
PM7_Dipole_Debye	4.25763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.273
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	292.28
PM7_COSMO_Volue_cubic_ang	331.36
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	10.273
PM7_Energy_Gap_ev	9.249
PM7_Global_Hardness_ev	4.6245
PM7_Global_Softness_ev	0.21623959346956428
PM7_Chemical_Potential_ev	-5.6485
PM7_Electronigativity_ev	5.6485
PM7_Back_Donation_Energy_ev	-1.156125
PM7_Electrophilicity_ev	3.449621823980971
OPENEYE_Name	3~{H}-isoindol-1-yl (2~{S},3~{S},4~{S},5~{S})-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carboxylate
SMILES	c1ccc2c(c1)C(=NC2)OC(=O)C3C(C(C(O3)(CO)O)O)O
Canonical_SMILES	OC[C@]1(O)O[C@@H]([C@H]([C@@H]1O)O)C(=O)OC1=NCc2c1cccc2
InChI	1/C14H15NO7/c16-6-14(20)11(18)9(17)10(22-14)13(19)21-12-8-4-2-1-3-7(8)5-15-12/h1-4,9-11,16-18,20H,5-6H2
InChI_3D	1S/C14H15NO7/c16-6-14(20)11(18)9(17)10(22-14)13(19)21-12-8-4-2-1-3-7(8)5-15-12/h1-4,9-11,16-18,20H,5-6H2/t9-,10+,11+,14+/m1/s1
AuxInfo	1/0/N:2,1,4,3,9,14,6,5,11,10,12,7,8,13,15,21,18,19,16,20,22,17/rA:37cCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6;s8;s10;s11;s12;s13;d7s9;d8;s10s13;s11;s12;s13;s14;s7s8;s1;s2;s3;s4;s9;s9;s10;s11;s12;s14;s14;s18;s19;s20;s21;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.9809,-1.4716,0;2.6938,1.3168,0;4.2899,-2.4227,0;4.3903,-3.4176,0;5.3696,-3.6272,0;5.8738,-2.7618,0;6.5448,-2.0204,0;3.2858,.5022,0;4.6501,-.7285,0;5.203,-2.014,0;4.2033,-5.1576,0;6.2819,-4.0368,0;7.2863,-3.795,0;7.2158,-1.2789,0;3.0028,-1.2637,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;3.8006,-2.5256,0;3.8903,-3.416,0;5.214,-4.1024,0;6.1741,-1.6849,0;6.9155,-2.3559,0;3.7461,-5.3599,0;6.3327,-4.5342,0;7.7437,-3.5931,0;7.0625,-.803,0;
Duplicates	ChEBI181413_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181413_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181413_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181413_s0.sdf