CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186002_s0 (100578)

Formula C₉H₁₀N₂O₄

MW 210.19

InChIKey GSHIDXLOTQDUAV-LAZLMJCRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.35

logP 1.2774

PSA 112.65

MR 50.9149

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.74995

PM7_Total_Energy_ev -2794.5315

PM7_Electronic_Energy_ev -15500.38589

PM7_Dipole_Debye 5.45875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 226.72

PM7_COSMO_Volue_cubic_ang 236.57

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 9.269

PM7_Global_Hardness_ev 4.6345

PM7_Global_Softness_ev 0.21577300679684971

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -1.158625

PM7_Electrophilicity_ev 2.485187210055022

OPENEYE_Name (2~{S})-2-(4-hydroxyphenyl)-2-ureido-acetic acid

SMILES c1cc(ccc1C(C(=O)O)NC(=O)N)O

Canonical_SMILES OC(=O)[C@H](c1ccc(cc1)O)NC(=O)N

InChI 1/C9H10N2O4/c10-9(15)11-7(8(13)14)5-1-3-6(12)4-2-5/h1-4,7,12H,(H,13,14)(H3,10,11,15)/f/h11,13H,10H2

InChI_3D 1S/C9H10N2O4/c10-9(15)11-7(8(13)14)5-1-3-6(12)4-2-5/h1-4,7,12H,(H,13,14)(H3,10,11,15)/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,8,10,11,14,12,15,13/E:(1,2)(3,4)(13,14)/F:1,2,3,4,5,6,9,7,8,10,11,14,15,12,13/E:(1,2)(3,4)/rA:25cCCCCCCCCCNNOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7;s8;s8s9;d7;d8;s6;s7;s1;s2;s3;s4;s9;s10;s10;s11;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-1.75,0;.866,-3.25,0;0,-1.75,0;.866,-4.25,0;0,-2.75,0;-1.5,-.884,0;1.7321,-2.75,0;0,3.0104,0;-1.5,-2.616,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1.75,0;1.299,-4.5,0;.433,-4.5,0;-.433,-3,0;-.433,3.2604,0;-2,-2.616,0;

Duplicates ChEBI186002_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186002_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186002_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186002_s0.sdf

Formula	C₉H₁₀N₂O₄
MW	210.19
InChIKey	GSHIDXLOTQDUAV-LAZLMJCRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.35
logP	1.2774
PSA	112.65
MR	50.9149
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.74995
PM7_Total_Energy_ev	-2794.5315
PM7_Electronic_Energy_ev	-15500.38589
PM7_Dipole_Debye	5.45875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	226.72
PM7_COSMO_Volue_cubic_ang	236.57
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	9.269
PM7_Global_Hardness_ev	4.6345
PM7_Global_Softness_ev	0.21577300679684971
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-1.158625
PM7_Electrophilicity_ev	2.485187210055022
OPENEYE_Name	(2~{S})-2-(4-hydroxyphenyl)-2-ureido-acetic acid
SMILES	c1cc(ccc1C(C(=O)O)NC(=O)N)O
Canonical_SMILES	OC(=O)[C@H](c1ccc(cc1)O)NC(=O)N
InChI	1/C9H10N2O4/c10-9(15)11-7(8(13)14)5-1-3-6(12)4-2-5/h1-4,7,12H,(H,13,14)(H3,10,11,15)/f/h11,13H,10H2
InChI_3D	1S/C9H10N2O4/c10-9(15)11-7(8(13)14)5-1-3-6(12)4-2-5/h1-4,7,12H,(H,13,14)(H3,10,11,15)/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,8,10,11,14,12,15,13/E:(1,2)(3,4)(13,14)/F:1,2,3,4,5,6,9,7,8,10,11,14,15,12,13/E:(1,2)(3,4)/rA:25cCCCCCCCCCNNOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7;s8;s8s9;d7;d8;s6;s7;s1;s2;s3;s4;s9;s10;s10;s11;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-1.75,0;.866,-3.25,0;0,-1.75,0;.866,-4.25,0;0,-2.75,0;-1.5,-.884,0;1.7321,-2.75,0;0,3.0104,0;-1.5,-2.616,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1.75,0;1.299,-4.5,0;.433,-4.5,0;-.433,-3,0;-.433,3.2604,0;-2,-2.616,0;
Duplicates	ChEBI186002_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186002_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186002_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186002_s0.sdf