CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35668 (11624)

Formula C₈H₁₁N₃O₆

MW 245.19

InChIKey WYXSYVWAUAUWLD-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.49

logP -3.4569

PSA 137.67

MR 52.0641

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.35631

PM7_Total_Energy_ev -3460.68431

PM7_Electronic_Energy_ev -20950.62376

PM7_Dipole_Debye 4.75682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.192

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 237.2

PM7_COSMO_Volue_cubic_ang 255.85

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 10.192

PM7_Energy_Gap_ev 9.196

PM7_Global_Hardness_ev 4.598

PM7_Global_Softness_ev 0.21748586341887777

PM7_Chemical_Potential_ev -5.594

PM7_Electronigativity_ev 5.594

PM7_Back_Donation_Energy_ev -1.1495

PM7_Electrophilicity_ev 3.402874728142671

OPENEYE_Name 2-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazine-3,5-dione

SMILES c1c(=O)[nH]c(=O)n(n1)C2C(C(C(O2)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ncc(=O)[nH]c1=O

InChI 1/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/f/h10H

InChI_3D 1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1

AuxInfo 1/1/N:1,8,6,2,4,5,7,3,9,10,11,17,12,15,16,13,14/F:m/rA:28cCCCCCCCCNNNOOOOOOHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;d1;s2s3;s3s7s9;d2;d3;s6s7;s4;s5;s8;s1;s4;s5;s6;s7;s8;s8;s10;s15;s16;s17;/rC:0,1.0052,0;;1.735,0,0;3.5596,2.8121,0;3.5555,1.8106,0;2.609,3.1224,0;2.6025,1.5026,0;1.0982,4.0057,0;.8675,1.5129,0;.8675,-.4975,0;1.735,1.0052,0;-.8653,-.5013,0;2.6003,-.5013,0;2.015,2.3175,0;5.2994,2.6237,0;3.9153,.098,0;.2349,4.5104,0;-.4337,1.2539,0;3.6646,3.3009,0;4.053,1.8613,0;2.8139,3.5785,0;2.8048,1.0454,0;1.3506,4.4373,0;.8459,3.574,0;.8675,-.9975,0;5.5946,3.0273,0;4.3904,-.0577,0;.2377,5.0104,0;

Duplicates ChEBI35668

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35668.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35668.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35668.sdf

Formula	C₈H₁₁N₃O₆
MW	245.19
InChIKey	WYXSYVWAUAUWLD-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.49
logP	-3.4569
PSA	137.67
MR	52.0641
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.35631
PM7_Total_Energy_ev	-3460.68431
PM7_Electronic_Energy_ev	-20950.62376
PM7_Dipole_Debye	4.75682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.192
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	237.2
PM7_COSMO_Volue_cubic_ang	255.85
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	10.192
PM7_Energy_Gap_ev	9.196
PM7_Global_Hardness_ev	4.598
PM7_Global_Softness_ev	0.21748586341887777
PM7_Chemical_Potential_ev	-5.594
PM7_Electronigativity_ev	5.594
PM7_Back_Donation_Energy_ev	-1.1495
PM7_Electrophilicity_ev	3.402874728142671
OPENEYE_Name	2-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazine-3,5-dione
SMILES	c1c(=O)[nH]c(=O)n(n1)C2C(C(C(O2)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ncc(=O)[nH]c1=O
InChI	1/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/f/h10H
InChI_3D	1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1
AuxInfo	1/1/N:1,8,6,2,4,5,7,3,9,10,11,17,12,15,16,13,14/F:m/rA:28cCCCCCCCCNNNOOOOOOHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;d1;s2s3;s3s7s9;d2;d3;s6s7;s4;s5;s8;s1;s4;s5;s6;s7;s8;s8;s10;s15;s16;s17;/rC:0,1.0052,0;;1.735,0,0;3.5596,2.8121,0;3.5555,1.8106,0;2.609,3.1224,0;2.6025,1.5026,0;1.0982,4.0057,0;.8675,1.5129,0;.8675,-.4975,0;1.735,1.0052,0;-.8653,-.5013,0;2.6003,-.5013,0;2.015,2.3175,0;5.2994,2.6237,0;3.9153,.098,0;.2349,4.5104,0;-.4337,1.2539,0;3.6646,3.3009,0;4.053,1.8613,0;2.8139,3.5785,0;2.8048,1.0454,0;1.3506,4.4373,0;.8459,3.574,0;.8675,-.9975,0;5.5946,3.0273,0;4.3904,-.0577,0;.2377,5.0104,0;
Duplicates	ChEBI35668
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35668.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35668.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35668.sdf