CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13475_t0 (11228)

Formula C₁₀H₈N₄O₅

MW 264.2

InChIKey DECBQELQORZLLP-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 1.4199

PSA 124.57

MR 71.1562

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.26408

PM7_Total_Energy_ev -3551.92475

PM7_Electronic_Energy_ev -19770.84127

PM7_Dipole_Debye 7.00656

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev -1.913

PM7_COSMO_Area_square_ang 278.02

PM7_COSMO_Volue_cubic_ang 281.14

PM7_Electron_Affinity_ev 1.913

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -5.7365

PM7_Electronigativity_ev 5.7365

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 4.303312704328495

OPENEYE_Name 1-[(~{E})-[(~{E})-3-(5-nitro-2-furyl)prop-2-enylidene]amino]imidazolidine-2,4-dione

SMILES c1cc(oc1C=CC=NN2C(=O)NC(=O)C2)[N+](=O)[O-]

Canonical_SMILES O=C1NC(=O)N(C1)/N=C/C=C/c1ccc(o1)[N](=O)O

InChI 1/C10H8N4O5/c15-8-6-13(10(16)12-8)11-5-1-2-7-3-4-9(19-7)14(17)18/h1-5H,6H2,(H,12,15,16)/f/h12H

InChI_3D 1S/C10H9N4O5/c15-8-6-13(10(16)12-8)11-5-1-2-7-3-4-9(19-7)14(17)18/h1-5H,6H2,(H,17,18)(H,12,15,16)/b2-1+,11-5+

AuxInfo 1/1/N:8,7,1,2,9,10,3,5,4,6,11,12,13,14,16,17,15,18,19/E:(17,18)/F:m/E:m/CRV:14.5/rA:27nCCCCCCCCCCNNNN+O-OOOOHHHHHHHH/rB:s1;d1;d2;;;s3;w7;s8;s5;w9;s5s6;s6s10s11;s4;s14;d5;d6;d14;s3s4;s1;s2;s7;s8;s9;s10;s10;s12;/rC:-.4276,6.1265,0;-.7382,7.0786,0;-1.2375,5.5399,0;-1.7397,7.0799,0;;1.3131,.9519,0;-1.2359,4.5399,0;-.3691,4.0413,0;-.3676,3.0413,0;-.3065,.9519,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-2.3273,7.8891,0;-3.3218,7.7848,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.9203,8.8025,0;-2.0495,6.1243,0;.0479,5.9719,0;-.4442,7.4831,0;-1.6686,4.2893,0;.0635,4.2919,0;-.8002,2.7906,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;

Duplicates DB13475_t0;DB13475_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13475_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13475_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13475_t0.sdf

Formula	C₁₀H₈N₄O₅
MW	264.2
InChIKey	DECBQELQORZLLP-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	1.4199
PSA	124.57
MR	71.1562
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.26408
PM7_Total_Energy_ev	-3551.92475
PM7_Electronic_Energy_ev	-19770.84127
PM7_Dipole_Debye	7.00656
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	-1.913
PM7_COSMO_Area_square_ang	278.02
PM7_COSMO_Volue_cubic_ang	281.14
PM7_Electron_Affinity_ev	1.913
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-5.7365
PM7_Electronigativity_ev	5.7365
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	4.303312704328495
OPENEYE_Name	1-[(~{E})-[(~{E})-3-(5-nitro-2-furyl)prop-2-enylidene]amino]imidazolidine-2,4-dione
SMILES	c1cc(oc1C=CC=NN2C(=O)NC(=O)C2)[N+](=O)[O-]
Canonical_SMILES	O=C1NC(=O)N(C1)/N=C/C=C/c1ccc(o1)[N](=O)O
InChI	1/C10H8N4O5/c15-8-6-13(10(16)12-8)11-5-1-2-7-3-4-9(19-7)14(17)18/h1-5H,6H2,(H,12,15,16)/f/h12H
InChI_3D	1S/C10H9N4O5/c15-8-6-13(10(16)12-8)11-5-1-2-7-3-4-9(19-7)14(17)18/h1-5H,6H2,(H,17,18)(H,12,15,16)/b2-1+,11-5+
AuxInfo	1/1/N:8,7,1,2,9,10,3,5,4,6,11,12,13,14,16,17,15,18,19/E:(17,18)/F:m/E:m/CRV:14.5/rA:27nCCCCCCCCCCNNNN+O-OOOOHHHHHHHH/rB:s1;d1;d2;;;s3;w7;s8;s5;w9;s5s6;s6s10s11;s4;s14;d5;d6;d14;s3s4;s1;s2;s7;s8;s9;s10;s10;s12;/rC:-.4276,6.1265,0;-.7382,7.0786,0;-1.2375,5.5399,0;-1.7397,7.0799,0;;1.3131,.9519,0;-1.2359,4.5399,0;-.3691,4.0413,0;-.3676,3.0413,0;-.3065,.9519,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-2.3273,7.8891,0;-3.3218,7.7848,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.9203,8.8025,0;-2.0495,6.1243,0;.0479,5.9719,0;-.4442,7.4831,0;-1.6686,4.2893,0;.0635,4.2919,0;-.8002,2.7906,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;
Duplicates	DB13475_t0;DB13475_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13475_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13475_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13475_t0.sdf