CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI141 (35)

Formula C₁₀H₁₄N₂O₆

MW 258.23

InChIKey AHPWEWASPTZMEK-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP -1.8783

PSA 125.04

MR 56.7182

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.93949

PM7_Total_Energy_ev -3560.72925

PM7_Electronic_Energy_ev -22295.21409

PM7_Dipole_Debye 4.6394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.578

PM7_LUMO_Energy_ev 0.373

PM7_COSMO_Area_square_ang 263.09

PM7_COSMO_Volue_cubic_ang 289.64

PM7_Electron_Affinity_ev -0.373

PM7_Ionization_Energy_ev 9.578

PM7_Energy_Gap_ev 9.951

PM7_Global_Hardness_ev 4.9755

PM7_Global_Softness_ev 0.20098482564566375

PM7_Chemical_Potential_ev -4.6025

PM7_Electronigativity_ev 4.6025

PM7_Back_Donation_Energy_ev -1.243875

PM7_Electrophilicity_ev 2.128731408903628

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

SMILES c1c(ncn1C2C(C(C(O2)CO)O)O)CC(=O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(c1)CC(=O)O

InChI 1/C10H14N2O6/c13-3-6-8(16)9(17)10(18-6)12-2-5(11-4-12)1-7(14)15/h2,4,6,8-10,13,16-17H,1,3H2,(H,14,15)/f/h14H

InChI_3D 1S/C10H14N2O6/c13-3-6-8(16)9(17)10(18-6)12-2-5(11-4-12)1-7(14)15/h2,4,6,8-10,13,16-17H,1,3H2,(H,14,15)/t6-,8-,9-,10-/m1/s1

AuxInfo 1/1/N:9,1,10,2,3,7,4,5,6,8,11,12,18,13,15,16,17,14/E:(14,15)/F:9,1,10,2,3,7,4,5,6,8,11,12,18,15,13,16,17,14/rA:32cCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:;d1;;;s5;s5;s6;s3s4;s7;d2s3;s1s2s8;d4;s7s8;s4;s5;s6;s10;s1;s2;s5;s6;s7;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;1.6196,0,0;.3065,-.9519,0;-.8712,-2.5684,0;1.4633,3.0733,0;.5973,2.5703,0;2.2064,2.4042,0;.8057,1.5907,0;-.2824,-1.7601,0;3.7254,1.5353,0;1.3079,-.9519,0;.8072,.5907,0;-1.8656,-2.4625,0;1.805,1.4879,0;-.4657,-3.4825,0;.4322,4.4874,0;-1.0666,2.0279,0;4.5934,1.0388,0;-.4756,.1543,0;2.0953,.1539,0;1.8346,3.4082,0;.3931,3.0268,0;2.4994,2.8093,0;.3085,1.538,0;.1218,-2.0546,0;-.6865,-1.4657,0;3.9737,1.9693,0;3.4771,1.1013,0;-.7601,-3.8866,0;.6348,4.9445,0;-1.4385,2.3621,0;5.0254,1.2905,0;

Duplicates ChEBI141

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI141.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI141.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI141.sdf

Formula	C₁₀H₁₄N₂O₆
MW	258.23
InChIKey	AHPWEWASPTZMEK-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	-1.8783
PSA	125.04
MR	56.7182
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.93949
PM7_Total_Energy_ev	-3560.72925
PM7_Electronic_Energy_ev	-22295.21409
PM7_Dipole_Debye	4.6394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.578
PM7_LUMO_Energy_ev	0.373
PM7_COSMO_Area_square_ang	263.09
PM7_COSMO_Volue_cubic_ang	289.64
PM7_Electron_Affinity_ev	-0.373
PM7_Ionization_Energy_ev	9.578
PM7_Energy_Gap_ev	9.951
PM7_Global_Hardness_ev	4.9755
PM7_Global_Softness_ev	0.20098482564566375
PM7_Chemical_Potential_ev	-4.6025
PM7_Electronigativity_ev	4.6025
PM7_Back_Donation_Energy_ev	-1.243875
PM7_Electrophilicity_ev	2.128731408903628
OPENEYE_Name	2-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]imidazol-4-yl]acetic acid
SMILES	c1c(ncn1C2C(C(C(O2)CO)O)O)CC(=O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(c1)CC(=O)O
InChI	1/C10H14N2O6/c13-3-6-8(16)9(17)10(18-6)12-2-5(11-4-12)1-7(14)15/h2,4,6,8-10,13,16-17H,1,3H2,(H,14,15)/f/h14H
InChI_3D	1S/C10H14N2O6/c13-3-6-8(16)9(17)10(18-6)12-2-5(11-4-12)1-7(14)15/h2,4,6,8-10,13,16-17H,1,3H2,(H,14,15)/t6-,8-,9-,10-/m1/s1
AuxInfo	1/1/N:9,1,10,2,3,7,4,5,6,8,11,12,18,13,15,16,17,14/E:(14,15)/F:9,1,10,2,3,7,4,5,6,8,11,12,18,15,13,16,17,14/rA:32cCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:;d1;;;s5;s5;s6;s3s4;s7;d2s3;s1s2s8;d4;s7s8;s4;s5;s6;s10;s1;s2;s5;s6;s7;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;1.6196,0,0;.3065,-.9519,0;-.8712,-2.5684,0;1.4633,3.0733,0;.5973,2.5703,0;2.2064,2.4042,0;.8057,1.5907,0;-.2824,-1.7601,0;3.7254,1.5353,0;1.3079,-.9519,0;.8072,.5907,0;-1.8656,-2.4625,0;1.805,1.4879,0;-.4657,-3.4825,0;.4322,4.4874,0;-1.0666,2.0279,0;4.5934,1.0388,0;-.4756,.1543,0;2.0953,.1539,0;1.8346,3.4082,0;.3931,3.0268,0;2.4994,2.8093,0;.3085,1.538,0;.1218,-2.0546,0;-.6865,-1.4657,0;3.9737,1.9693,0;3.4771,1.1013,0;-.7601,-3.8866,0;.6348,4.9445,0;-1.4385,2.3621,0;5.0254,1.2905,0;
Duplicates	ChEBI141
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI141.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI141.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI141.sdf