CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06906_t1 (6232)

Formula C₇H₉N₃O₃

MW 183.17

InChIKey HRRHGLKNOJHIGY-HBHMGDMRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.49

logP 0.11

PSA 98.07

MR 45.3486

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.67112

PM7_Total_Energy_ev -2425.8818

PM7_Electronic_Energy_ev -12581.72511

PM7_Dipole_Debye 5.95971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.757

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 206.03

PM7_COSMO_Volue_cubic_ang 203.18

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 9.757

PM7_Energy_Gap_ev 8.924

PM7_Global_Hardness_ev 4.462

PM7_Global_Softness_ev 0.22411474675033619

PM7_Chemical_Potential_ev -5.295

PM7_Electronigativity_ev 5.295

PM7_Back_Donation_Energy_ev -1.1155

PM7_Electrophilicity_ev 3.141755378753922

OPENEYE_Name ethyl 2-amino-6-oxo-1~{H}-pyrimidine-5-carboxylate

SMILES c1c(c(=O)[nH]c(n1)N)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cnc([nH]c1=O)N

InChI 1/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)/f/h10H,8H2

InChI_3D 1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)

AuxInfo 1/1/N:6,7,1,2,3,5,4,10,8,9,12,11,13/F:m/rA:22nCCCCCCCNNNOOOHHHHHHHHH/rB:d1;s2;;s2;;s6;s1d4;s3s4;s4;d5;d3;s5s7;s1;s6;s6;s6;s7;s7;s9;s10;s10;/rC:.8674,-.4976,0;;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;-3.4627,-1.0048,0;-2.5974,-.5036,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-.864,-1.5012,0;-.8675,1.5026,0;-1.732,-.0024,0;.8674,-.9976,0;-3.7133,-.5721,0;-3.2121,-1.4375,0;-3.8954,-1.2554,0;-2.3468,-.9363,0;-2.848,-.0709,0;.8674,2.0126,0;2.6037,2.0026,0;3.0346,1.2513,0;

Duplicates DB06906_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06906_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06906_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06906_t1.sdf

Formula	C₇H₉N₃O₃
MW	183.17
InChIKey	HRRHGLKNOJHIGY-HBHMGDMRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.49
logP	0.11
PSA	98.07
MR	45.3486
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.67112
PM7_Total_Energy_ev	-2425.8818
PM7_Electronic_Energy_ev	-12581.72511
PM7_Dipole_Debye	5.95971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.757
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	206.03
PM7_COSMO_Volue_cubic_ang	203.18
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	9.757
PM7_Energy_Gap_ev	8.924
PM7_Global_Hardness_ev	4.462
PM7_Global_Softness_ev	0.22411474675033619
PM7_Chemical_Potential_ev	-5.295
PM7_Electronigativity_ev	5.295
PM7_Back_Donation_Energy_ev	-1.1155
PM7_Electrophilicity_ev	3.141755378753922
OPENEYE_Name	ethyl 2-amino-6-oxo-1~{H}-pyrimidine-5-carboxylate
SMILES	c1c(c(=O)[nH]c(n1)N)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cnc([nH]c1=O)N
InChI	1/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)/f/h10H,8H2
InChI_3D	1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)
AuxInfo	1/1/N:6,7,1,2,3,5,4,10,8,9,12,11,13/F:m/rA:22nCCCCCCCNNNOOOHHHHHHHHH/rB:d1;s2;;s2;;s6;s1d4;s3s4;s4;d5;d3;s5s7;s1;s6;s6;s6;s7;s7;s9;s10;s10;/rC:.8674,-.4976,0;;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;-3.4627,-1.0048,0;-2.5974,-.5036,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-.864,-1.5012,0;-.8675,1.5026,0;-1.732,-.0024,0;.8674,-.9976,0;-3.7133,-.5721,0;-3.2121,-1.4375,0;-3.8954,-1.2554,0;-2.3468,-.9363,0;-2.848,-.0709,0;.8674,2.0126,0;2.6037,2.0026,0;3.0346,1.2513,0;
Duplicates	DB06906_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06906_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06906_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06906_t1.sdf