CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00336_t0 (316)

Formula C₆H₆N₄O₄

MW 198.14

InChIKey IAIWVQXQOWNYOU-HDAMEQSMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 1.6958

PSA 130.28

MR 45.5056

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.46028

PM7_Total_Energy_ev -2738.9458

PM7_Electronic_Energy_ev -13236.56963

PM7_Dipole_Debye 6.63335

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.675

PM7_LUMO_Energy_ev -1.686

PM7_COSMO_Area_square_ang 216.16

PM7_COSMO_Volue_cubic_ang 207.43

PM7_Electron_Affinity_ev 1.686

PM7_Ionization_Energy_ev 9.675

PM7_Energy_Gap_ev 7.989

PM7_Global_Hardness_ev 3.9945

PM7_Global_Softness_ev 0.2503442233070472

PM7_Chemical_Potential_ev -5.6805

PM7_Electronigativity_ev 5.6805

PM7_Back_Donation_Energy_ev -0.998625

PM7_Electrophilicity_ev 4.039063743897859

OPENEYE_Name [(~{E})-(5-nitro-2-furyl)methyleneamino]urea

SMILES c1cc(oc1C=NNC(=O)N)[N+](=O)[O-]

Canonical_SMILES NC(=O)N/N=C/c1ccc(o1)[N](=O)O

InChI 1/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/f/h9H,7H2

InChI_3D 1S/C6H7N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H,12,13)(H3,7,9,11)/b8-3+

AuxInfo 1/1/N:1,2,5,3,4,6,8,7,9,10,12,11,13,14/E:(12,13)/F:m/E:m/CRV:10.5/rA:20nCCCCCCNNNN+O-OOOHHHHHH/rB:s1;d1;d2;s3;;w5;s6;s6s7;s4;s10;d6;d10;s3s4;s1;s2;s5;s8;s8;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-3.6946,.2302,0;-2.0006,.591,0;-4.6458,.5388,0;-2.9517,.8996,0;2.2648,1.2595,0;2.4741,2.2373,0;-3.4863,-.7479,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.3618,1.7495,0;-5.0172,.2041,0;-4.7499,1.0278,0;-3.0559,1.3886,0;

Duplicates DB00336_t0;DB00336_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00336_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00336_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00336_t0.sdf

Formula	C₆H₆N₄O₄
MW	198.14
InChIKey	IAIWVQXQOWNYOU-HDAMEQSMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	1.6958
PSA	130.28
MR	45.5056
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.46028
PM7_Total_Energy_ev	-2738.9458
PM7_Electronic_Energy_ev	-13236.56963
PM7_Dipole_Debye	6.63335
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.675
PM7_LUMO_Energy_ev	-1.686
PM7_COSMO_Area_square_ang	216.16
PM7_COSMO_Volue_cubic_ang	207.43
PM7_Electron_Affinity_ev	1.686
PM7_Ionization_Energy_ev	9.675
PM7_Energy_Gap_ev	7.989
PM7_Global_Hardness_ev	3.9945
PM7_Global_Softness_ev	0.2503442233070472
PM7_Chemical_Potential_ev	-5.6805
PM7_Electronigativity_ev	5.6805
PM7_Back_Donation_Energy_ev	-0.998625
PM7_Electrophilicity_ev	4.039063743897859
OPENEYE_Name	[(~{E})-(5-nitro-2-furyl)methyleneamino]urea
SMILES	c1cc(oc1C=NNC(=O)N)[N+](=O)[O-]
Canonical_SMILES	NC(=O)N/N=C/c1ccc(o1)[N](=O)O
InChI	1/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/f/h9H,7H2
InChI_3D	1S/C6H7N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H,12,13)(H3,7,9,11)/b8-3+
AuxInfo	1/1/N:1,2,5,3,4,6,8,7,9,10,12,11,13,14/E:(12,13)/F:m/E:m/CRV:10.5/rA:20nCCCCCCNNNN+O-OOOHHHHHH/rB:s1;d1;d2;s3;;w5;s6;s6s7;s4;s10;d6;d10;s3s4;s1;s2;s5;s8;s8;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-3.6946,.2302,0;-2.0006,.591,0;-4.6458,.5388,0;-2.9517,.8996,0;2.2648,1.2595,0;2.4741,2.2373,0;-3.4863,-.7479,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.3618,1.7495,0;-5.0172,.2041,0;-4.7499,1.0278,0;-3.0559,1.3886,0;
Duplicates	DB00336_t0;DB00336_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00336_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00336_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00336_t0.sdf