CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102044_p7 (2209)

Formula C₈H₁₃N₃O₄

MW 215.21

InChIKey UGWQYRFICLHSNX-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

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 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.99

logP -2.1602

PSA 105.56

MR 58.6039

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.12739

PM7_Total_Energy_ev -2897.37124

PM7_Electronic_Energy_ev -17780.87594

PM7_Dipole_Debye 7.12742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 219.13

PM7_COSMO_Volue_cubic_ang 240.73

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 2.9415971836931614

OPENEYE_Name (4~{S})-3-[(2~{S})-2-azaniumylpropanoyl]-1-methyl-2-oxo-imidazolidine-4-carboxylate

SMILES C1(=O)N(C(CN1C)C(=O)[O-])C(=O)C(C)[NH3+]

Canonical_SMILES OC(=O)[C@@H]1CN(C(=O)N1C(=O)[C@@H]([NH3+])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/h9H

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)/p+1/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:m/E:m/rA:28cCCCCCCCCNNN+OOOO-HHHHHHHHHHHHH/rB:;;;s2s4;;;s3s6;s1s3s5;s1s4s7;s8;d1;d2;d3;s2;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;/rC:1.3131,.9519,0;-1.9057,.2411,0;.498,3.2926,0;;-.3065,.9519,0;1.8646,2.9287,0;1.5883,-.8097,0;1.3633,3.7939,0;.5007,1.5426,0;1.0014,0,0;.862,4.6592,0;2.2646,1.2597,0;-2.7143,.8294,0;-.3688,3.7913,0;-2.0108,-.7533,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;1.432,2.678,0;2.2972,3.1793,0;2.1153,2.496,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.8817,-1.2145,0;1.7959,4.0446,0;1.2946,4.9098,0;.4293,4.4085,0;.6113,5.0918,0;

Duplicates CHEMBL102044_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102044_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102044_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102044_p7.sdf

Formula	C₈H₁₃N₃O₄
MW	215.21
InChIKey	UGWQYRFICLHSNX-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
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	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.99
logP	-2.1602
PSA	105.56
MR	58.6039
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.12739
PM7_Total_Energy_ev	-2897.37124
PM7_Electronic_Energy_ev	-17780.87594
PM7_Dipole_Debye	7.12742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	219.13
PM7_COSMO_Volue_cubic_ang	240.73
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	2.9415971836931614
OPENEYE_Name	(4~{S})-3-[(2~{S})-2-azaniumylpropanoyl]-1-methyl-2-oxo-imidazolidine-4-carboxylate
SMILES	C1(=O)N(C(CN1C)C(=O)[O-])C(=O)C(C)[NH3+]
Canonical_SMILES	OC(=O)[C@@H]1CN(C(=O)N1C(=O)[C@@H]([NH3+])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/h9H
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)/p+1/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:m/E:m/rA:28cCCCCCCCCNNN+OOOO-HHHHHHHHHHHHH/rB:;;;s2s4;;;s3s6;s1s3s5;s1s4s7;s8;d1;d2;d3;s2;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;/rC:1.3131,.9519,0;-1.9057,.2411,0;.498,3.2926,0;;-.3065,.9519,0;1.8646,2.9287,0;1.5883,-.8097,0;1.3633,3.7939,0;.5007,1.5426,0;1.0014,0,0;.862,4.6592,0;2.2646,1.2597,0;-2.7143,.8294,0;-.3688,3.7913,0;-2.0108,-.7533,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;1.432,2.678,0;2.2972,3.1793,0;2.1153,2.496,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.8817,-1.2145,0;1.7959,4.0446,0;1.2946,4.9098,0;.4293,4.4085,0;.6113,5.0918,0;
Duplicates	CHEMBL102044_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102044_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102044_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102044_p7.sdf