CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03705_t0 (3990)

Formula C₅H₇N₅O₃

MW 185.14

InChIKey NMCMUSAXKISTKW-FFXWLPKNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.24

logP 0.3708

PSA 133.46

MR 45.8093

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.5744

PM7_Total_Energy_ev -2522.6233

PM7_Electronic_Energy_ev -13121.47876

PM7_Dipole_Debye 9.65231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.603

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 193.31

PM7_COSMO_Volue_cubic_ang 191.28

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 9.603

PM7_Energy_Gap_ev 8.838

PM7_Global_Hardness_ev 4.419

PM7_Global_Softness_ev 0.22629554197782303

PM7_Chemical_Potential_ev -5.184

PM7_Electronigativity_ev 5.184

PM7_Back_Donation_Energy_ev -1.10475

PM7_Electrophilicity_ev 3.040716904276986

OPENEYE_Name 2-amino-4-(methylamino)-5-nitro-1~{H}-pyrimidin-6-one

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

Canonical_SMILES CNc1nc(N)[nH]c(=O)c1[N](=O)O

InChI 1/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)/f/h7,9H,6H2

InChI_3D 1S/C5H8N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H,12,13)(H4,6,7,8,9,11)

AuxInfo 1/1/N:5,1,2,3,4,8,9,6,7,10,12,11,13/E:(12,13)/F:m/E:m/CRV:10.5/rA:20nCCCCCNNNNN+O-OOHHHHHHH/rB:d1;s1;;;s2d4;s3s4;s4;s2s5;s1;s10;d3;d10;s5;s5;s5;s7;s8;s8;s9;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-1.9976,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;.8674,-1.4976,0;-.8653,-.5012,0;-.864,-1.5012,0;-.8675,1.5026,0;-1.732,-.0024,0;1.9834,-1.5646,0;2.1664,-2.2476,0;1.4834,-2.4306,0;.8674,2.0126,0;2.6037,2.0026,0;3.0346,1.2513,0;.4344,-1.7476,0;

Duplicates DB03705_t0;DB03705_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03705_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03705_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03705_t0.sdf

Formula	C₅H₇N₅O₃
MW	185.14
InChIKey	NMCMUSAXKISTKW-FFXWLPKNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.24
logP	0.3708
PSA	133.46
MR	45.8093
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.5744
PM7_Total_Energy_ev	-2522.6233
PM7_Electronic_Energy_ev	-13121.47876
PM7_Dipole_Debye	9.65231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.603
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	193.31
PM7_COSMO_Volue_cubic_ang	191.28
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	9.603
PM7_Energy_Gap_ev	8.838
PM7_Global_Hardness_ev	4.419
PM7_Global_Softness_ev	0.22629554197782303
PM7_Chemical_Potential_ev	-5.184
PM7_Electronigativity_ev	5.184
PM7_Back_Donation_Energy_ev	-1.10475
PM7_Electrophilicity_ev	3.040716904276986
OPENEYE_Name	2-amino-4-(methylamino)-5-nitro-1~{H}-pyrimidin-6-one
SMILES	c1(c(nc([nH]c1=O)N)NC)[N+](=O)[O-]
Canonical_SMILES	CNc1nc(N)[nH]c(=O)c1[N](=O)O
InChI	1/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)/f/h7,9H,6H2
InChI_3D	1S/C5H8N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H,12,13)(H4,6,7,8,9,11)
AuxInfo	1/1/N:5,1,2,3,4,8,9,6,7,10,12,11,13/E:(12,13)/F:m/E:m/CRV:10.5/rA:20nCCCCCNNNNN+O-OOHHHHHHH/rB:d1;s1;;;s2d4;s3s4;s4;s2s5;s1;s10;d3;d10;s5;s5;s5;s7;s8;s8;s9;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-1.9976,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;.8674,-1.4976,0;-.8653,-.5012,0;-.864,-1.5012,0;-.8675,1.5026,0;-1.732,-.0024,0;1.9834,-1.5646,0;2.1664,-2.2476,0;1.4834,-2.4306,0;.8674,2.0126,0;2.6037,2.0026,0;3.0346,1.2513,0;.4344,-1.7476,0;
Duplicates	DB03705_t0;DB03705_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03705_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03705_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03705_t0.sdf