CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15851_p0 (5222)

Formula C₇H₉N₃O₄

MW 199.17

InChIKey FACUYWPMDKTVFU-ULJANMDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.27

logP -1.3512

PSA 118.18

MR 46.6779

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.38871

PM7_Total_Energy_ev -2721.8057

PM7_Electronic_Energy_ev -14806.41241

PM7_Dipole_Debye 3.60103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.067

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 205.14

PM7_COSMO_Volue_cubic_ang 218.93

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 10.067

PM7_Energy_Gap_ev 9.405

PM7_Global_Hardness_ev 4.7025

PM7_Global_Softness_ev 0.2126528442317916

PM7_Chemical_Potential_ev -5.3645

PM7_Electronigativity_ev 5.3645

PM7_Back_Donation_Energy_ev -1.175625

PM7_Electrophilicity_ev 3.0598469165337585

OPENEYE_Name (2~{S})-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid

SMILES c1cn(c(=O)[nH]c1=O)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cn1ccc(=O)[nH]c1=O)N

InChI 1/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/f/h9,12H

InChI_3D 1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1

AuxInfo 1/1/N:1,2,6,7,3,5,4,10,8,9,11,13,14,12/E:(12,13)/F:1,2,6,7,3,5,4,10,8,9,11,14,13,12/rA:23cCCCCCCCNNNOOOOHHHHHHHHH/rB:d1;s1;;;;s5s6;s3s4;s2s4s6;s7;d3;d4;d5;s5;s1;s2;s6;s6;s7;s8;s10;s10;s14;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.1326,3.5126,0;.8674,2.5126,0;.8674,3.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,4.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.6326,4.3786,0;-.6326,2.6466,0;-.4327,-.2506,0;-.4337,1.2538,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,3.5126,0;2.1675,-.2506,0;.4344,4.7626,0;1.3004,4.7626,0;-1.1326,2.6466,0;

Duplicates ChEBI15851_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15851_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15851_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15851_p0.sdf

Formula	C₇H₉N₃O₄
MW	199.17
InChIKey	FACUYWPMDKTVFU-ULJANMDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.27
logP	-1.3512
PSA	118.18
MR	46.6779
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.38871
PM7_Total_Energy_ev	-2721.8057
PM7_Electronic_Energy_ev	-14806.41241
PM7_Dipole_Debye	3.60103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.067
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	205.14
PM7_COSMO_Volue_cubic_ang	218.93
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	10.067
PM7_Energy_Gap_ev	9.405
PM7_Global_Hardness_ev	4.7025
PM7_Global_Softness_ev	0.2126528442317916
PM7_Chemical_Potential_ev	-5.3645
PM7_Electronigativity_ev	5.3645
PM7_Back_Donation_Energy_ev	-1.175625
PM7_Electrophilicity_ev	3.0598469165337585
OPENEYE_Name	(2~{S})-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
SMILES	c1cn(c(=O)[nH]c1=O)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cn1ccc(=O)[nH]c1=O)N
InChI	1/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/f/h9,12H
InChI_3D	1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1
AuxInfo	1/1/N:1,2,6,7,3,5,4,10,8,9,11,13,14,12/E:(12,13)/F:1,2,6,7,3,5,4,10,8,9,11,14,13,12/rA:23cCCCCCCCNNNOOOOHHHHHHHHH/rB:d1;s1;;;;s5s6;s3s4;s2s4s6;s7;d3;d4;d5;s5;s1;s2;s6;s6;s7;s8;s10;s10;s14;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.1326,3.5126,0;.8674,2.5126,0;.8674,3.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,4.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.6326,4.3786,0;-.6326,2.6466,0;-.4327,-.2506,0;-.4337,1.2538,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,3.5126,0;2.1675,-.2506,0;.4344,4.7626,0;1.3004,4.7626,0;-1.1326,2.6466,0;
Duplicates	ChEBI15851_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15851_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15851_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15851_p0.sdf