CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102044_p0 (2208)

Formula C₈H₁₃N₃O₄

MW 215.21

InChIKey UGWQYRFICLHSNX-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.7

logP -0.7431

PSA 103.94

MR 57.3462

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.60076

PM7_Total_Energy_ev -2898.62212

PM7_Electronic_Energy_ev -17448.90572

PM7_Dipole_Debye 3.98016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.752

PM7_LUMO_Energy_ev 0.088

PM7_COSMO_Area_square_ang 227.63

PM7_COSMO_Volue_cubic_ang 248.6

PM7_Electron_Affinity_ev -0.088

PM7_Ionization_Energy_ev 9.752

PM7_Energy_Gap_ev 9.84

PM7_Global_Hardness_ev 4.92

PM7_Global_Softness_ev 0.2032520325203252

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -1.23

PM7_Electrophilicity_ev 2.3727869918699187

OPENEYE_Name (4~{S})-3-[(2~{S})-2-aminopropanoyl]-1-methyl-2-oxo-imidazolidine-4-carboxylic acid

SMILES C1(=O)N(C(CN1C)C(=O)O)C(=O)C(C)N

Canonical_SMILES OC(=O)[C@@H]1CN(C(=O)N1C(=O)[C@@H](N)C)C

InChI 1/C8H13N3O4/c1-4(9)6(12)11-5(7(13)14)3-10(2)8(11)15/h4-5H,3,9H2,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C8H13N3O4/c1-4(9)6(12)11-5(7(13)14)3-10(2)8(11)15/h4-5H,3,9H2,1-2H3,(H,13,14)/t4-,5-/m0/s1

AuxInfo 1/1/N:6,7,4,8,5,3,2,1,11,10,9,14,13,15,12/E:(13,14)/F:6,7,4,8,5,3,2,1,11,10,9,14,15,13,12/rA:28cCCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:;;;s2s4;;;s3s6;s1s3s5;s1s4s7;s8;d1;d2;d3;s2;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s15;/rC:1.3131,.9519,0;-1.9057,.2411,0;.4992,2.5426,0;;-.3065,.9519,0;2.2297,3.5452,0;1.5883,-.8097,0;1.3644,3.0439,0;.5007,1.5426,0;1.0014,0,0;.8631,3.9092,0;2.2646,1.2597,0;-2.7143,.8294,0;-.3676,3.0413,0;-2.0108,-.7533,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;1.979,3.9779,0;2.4804,3.1126,0;2.6623,3.7959,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.8817,-1.2145,0;1.6151,2.6113,0;.3631,3.9084,0;1.1124,4.3426,0;-2.4677,-.9564,0;

Duplicates CHEMBL102044_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102044_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102044_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102044_p0.sdf

Formula	C₈H₁₃N₃O₄
MW	215.21
InChIKey	UGWQYRFICLHSNX-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.7
logP	-0.7431
PSA	103.94
MR	57.3462
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.60076
PM7_Total_Energy_ev	-2898.62212
PM7_Electronic_Energy_ev	-17448.90572
PM7_Dipole_Debye	3.98016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.752
PM7_LUMO_Energy_ev	0.088
PM7_COSMO_Area_square_ang	227.63
PM7_COSMO_Volue_cubic_ang	248.6
PM7_Electron_Affinity_ev	-0.088
PM7_Ionization_Energy_ev	9.752
PM7_Energy_Gap_ev	9.84
PM7_Global_Hardness_ev	4.92
PM7_Global_Softness_ev	0.2032520325203252
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-1.23
PM7_Electrophilicity_ev	2.3727869918699187
OPENEYE_Name	(4~{S})-3-[(2~{S})-2-aminopropanoyl]-1-methyl-2-oxo-imidazolidine-4-carboxylic acid
SMILES	C1(=O)N(C(CN1C)C(=O)O)C(=O)C(C)N
Canonical_SMILES	OC(=O)[C@@H]1CN(C(=O)N1C(=O)[C@@H](N)C)C
InChI	1/C8H13N3O4/c1-4(9)6(12)11-5(7(13)14)3-10(2)8(11)15/h4-5H,3,9H2,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C8H13N3O4/c1-4(9)6(12)11-5(7(13)14)3-10(2)8(11)15/h4-5H,3,9H2,1-2H3,(H,13,14)/t4-,5-/m0/s1
AuxInfo	1/1/N:6,7,4,8,5,3,2,1,11,10,9,14,13,15,12/E:(13,14)/F:6,7,4,8,5,3,2,1,11,10,9,14,15,13,12/rA:28cCCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:;;;s2s4;;;s3s6;s1s3s5;s1s4s7;s8;d1;d2;d3;s2;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s15;/rC:1.3131,.9519,0;-1.9057,.2411,0;.4992,2.5426,0;;-.3065,.9519,0;2.2297,3.5452,0;1.5883,-.8097,0;1.3644,3.0439,0;.5007,1.5426,0;1.0014,0,0;.8631,3.9092,0;2.2646,1.2597,0;-2.7143,.8294,0;-.3676,3.0413,0;-2.0108,-.7533,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;1.979,3.9779,0;2.4804,3.1126,0;2.6623,3.7959,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.8817,-1.2145,0;1.6151,2.6113,0;.3631,3.9084,0;1.1124,4.3426,0;-2.4677,-.9564,0;
Duplicates	CHEMBL102044_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102044_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102044_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102044_p0.sdf