CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03099_t0 (3380)

Formula C₄H₄N₄O₄

MW 172.1

InChIKey CLOSWQFGCBFNCK-ZDKSUBDRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.84

logP -0.4506

PSA 141.4

MR 39.3293

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.43948

PM7_Total_Energy_ev -2468.69886

PM7_Electronic_Energy_ev -11611.60528

PM7_Dipole_Debye 2.93009

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.419

PM7_LUMO_Energy_ev -1.846

PM7_COSMO_Area_square_ang 167.26

PM7_COSMO_Volue_cubic_ang 162.51

PM7_Electron_Affinity_ev 1.846

PM7_Ionization_Energy_ev 9.419

PM7_Energy_Gap_ev 7.573

PM7_Global_Hardness_ev 3.7865

PM7_Global_Softness_ev 0.264096130991681

PM7_Chemical_Potential_ev -5.6325

PM7_Electronigativity_ev 5.6325

PM7_Back_Donation_Energy_ev -0.946625

PM7_Electrophilicity_ev 4.189232305559224

OPENEYE_Name 5-amino-6-nitro-1~{H}-pyrimidine-2,4-dione

SMILES c1(c([nH]c(=O)[nH]c1=O)[N+](=O)[O-])N

Canonical_SMILES O=c1[nH]c(=O)c(c([nH]1)[N](=O)O)N

InChI 1/C4H4N4O4/c5-1-2(8(11)12)6-4(10)7-3(1)9/h5H2,(H2,6,7,9,10)/f/h6-7H

InChI_3D 1S/C4H5N4O4/c5-1-2(8(11)12)6-4(10)7-3(1)9/h5H2,(H,11,12)(H2,6,7,9,10)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,10,11,9,12/E:(11,12)/F:m/E:m/CRV:8.5/rA:16nCCCCNNNN+O-OOOHHHH/rB:d1;s1;;s2s4;s3s4;s1;s2;s8;d3;d4;d8;s5;s6;s7;s7;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;-1.732,1.0001,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8704,2.5026,0;.8674,2.0126,0;2.1675,-.2506,0;-.8646,-1.0012,0;-1.2987,-.2518,0;

Duplicates DB03099_t0;DB03099_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03099_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03099_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03099_t0.sdf

Formula	C₄H₄N₄O₄
MW	172.1
InChIKey	CLOSWQFGCBFNCK-ZDKSUBDRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.84
logP	-0.4506
PSA	141.4
MR	39.3293
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.43948
PM7_Total_Energy_ev	-2468.69886
PM7_Electronic_Energy_ev	-11611.60528
PM7_Dipole_Debye	2.93009
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.419
PM7_LUMO_Energy_ev	-1.846
PM7_COSMO_Area_square_ang	167.26
PM7_COSMO_Volue_cubic_ang	162.51
PM7_Electron_Affinity_ev	1.846
PM7_Ionization_Energy_ev	9.419
PM7_Energy_Gap_ev	7.573
PM7_Global_Hardness_ev	3.7865
PM7_Global_Softness_ev	0.264096130991681
PM7_Chemical_Potential_ev	-5.6325
PM7_Electronigativity_ev	5.6325
PM7_Back_Donation_Energy_ev	-0.946625
PM7_Electrophilicity_ev	4.189232305559224
OPENEYE_Name	5-amino-6-nitro-1~{H}-pyrimidine-2,4-dione
SMILES	c1(c([nH]c(=O)[nH]c1=O)[N+](=O)[O-])N
Canonical_SMILES	O=c1[nH]c(=O)c(c([nH]1)[N](=O)O)N
InChI	1/C4H4N4O4/c5-1-2(8(11)12)6-4(10)7-3(1)9/h5H2,(H2,6,7,9,10)/f/h6-7H
InChI_3D	1S/C4H5N4O4/c5-1-2(8(11)12)6-4(10)7-3(1)9/h5H2,(H,11,12)(H2,6,7,9,10)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,10,11,9,12/E:(11,12)/F:m/E:m/CRV:8.5/rA:16nCCCCNNNN+O-OOOHHHH/rB:d1;s1;;s2s4;s3s4;s1;s2;s8;d3;d4;d8;s5;s6;s7;s7;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;-1.732,1.0001,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8704,2.5026,0;.8674,2.0126,0;2.1675,-.2506,0;-.8646,-1.0012,0;-1.2987,-.2518,0;
Duplicates	DB03099_t0;DB03099_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03099_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03099_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03099_t0.sdf