CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04129 (4427)

Formula C₇H₉N₃O₄

MW 199.17

InChIKey KCGPSMHZJWSWPT-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.05

logP -0.9561

PSA 107.18

MR 46.1911

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.30066

PM7_Total_Energy_ev -2720.49525

PM7_Electronic_Energy_ev -14144.8551

PM7_Dipole_Debye 4.01986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.031

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 216.86

PM7_COSMO_Volue_cubic_ang 218.15

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 10.031

PM7_Energy_Gap_ev 9.383

PM7_Global_Hardness_ev 4.6915

PM7_Global_Softness_ev 0.2131514441010338

PM7_Chemical_Potential_ev -5.3395

PM7_Electronigativity_ev 5.3395

PM7_Back_Donation_Energy_ev -1.172875

PM7_Electrophilicity_ev 3.0385015719919

OPENEYE_Name amino 3-(2,4-dioxopyrimidin-1-yl)propanoate

SMILES c1cn(c(=O)[nH]c1=O)CCC(=O)ON

Canonical_SMILES NOC(=O)CCn1ccc(=O)[nH]c1=O

InChI 1/C7H9N3O4/c8-14-6(12)2-4-10-3-1-5(11)9-7(10)13/h1,3H,2,4,8H2,(H,9,11,13)/f/h9H

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

AuxInfo 1/1/N:1,6,2,7,3,5,4,10,8,9,11,13,12,14/F:m/rA:23nCCCCCCCNNNOOOOHHHHHHHHH/rB:d1;s1;;;s5;s6;s3s4;s2s4s7;;d3;d4;d5;s5s10;s1;s2;s6;s6;s7;s7;s8;s10;s10;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;.0014,6.0126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7334,5.0126,0;.0014,5.0126,0;-.4327,-.2506,0;-.4337,1.2538,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;2.1675,-.2506,0;-.4316,6.2626,0;.4344,6.2626,0;

Duplicates DB04129

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04129.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04129.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04129.sdf

Formula	C₇H₉N₃O₄
MW	199.17
InChIKey	KCGPSMHZJWSWPT-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.05
logP	-0.9561
PSA	107.18
MR	46.1911
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.30066
PM7_Total_Energy_ev	-2720.49525
PM7_Electronic_Energy_ev	-14144.8551
PM7_Dipole_Debye	4.01986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.031
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	216.86
PM7_COSMO_Volue_cubic_ang	218.15
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	10.031
PM7_Energy_Gap_ev	9.383
PM7_Global_Hardness_ev	4.6915
PM7_Global_Softness_ev	0.2131514441010338
PM7_Chemical_Potential_ev	-5.3395
PM7_Electronigativity_ev	5.3395
PM7_Back_Donation_Energy_ev	-1.172875
PM7_Electrophilicity_ev	3.0385015719919
OPENEYE_Name	amino 3-(2,4-dioxopyrimidin-1-yl)propanoate
SMILES	c1cn(c(=O)[nH]c1=O)CCC(=O)ON
Canonical_SMILES	NOC(=O)CCn1ccc(=O)[nH]c1=O
InChI	1/C7H9N3O4/c8-14-6(12)2-4-10-3-1-5(11)9-7(10)13/h1,3H,2,4,8H2,(H,9,11,13)/f/h9H
InChI_3D	1S/C7H9N3O4/c8-14-6(12)2-4-10-3-1-5(11)9-7(10)13/h1,3H,2,4,8H2,(H,9,11,13)
AuxInfo	1/1/N:1,6,2,7,3,5,4,10,8,9,11,13,12,14/F:m/rA:23nCCCCCCCNNNOOOOHHHHHHHHH/rB:d1;s1;;;s5;s6;s3s4;s2s4s7;;d3;d4;d5;s5s10;s1;s2;s6;s6;s7;s7;s8;s10;s10;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;.0014,6.0126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7334,5.0126,0;.0014,5.0126,0;-.4327,-.2506,0;-.4337,1.2538,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;2.1675,-.2506,0;-.4316,6.2626,0;.4344,6.2626,0;
Duplicates	DB04129
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04129.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04129.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04129.sdf