CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12736_t0 (10525)

Formula C₇H₁₀N₄O₄

MW 214.18

InChIKey WCDWBPCFGJXFJZ-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.16

logP -0.2947

PSA 116.81

MR 49.315

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.48023

PM7_Total_Energy_ev -2916.89034

PM7_Electronic_Energy_ev -16548.04829

PM7_Dipole_Debye 6.36356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.178

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 222.67

PM7_COSMO_Volue_cubic_ang 242.23

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 10.178

PM7_Energy_Gap_ev 9.168

PM7_Global_Hardness_ev 4.584

PM7_Global_Softness_ev 0.2181500872600349

PM7_Chemical_Potential_ev -5.594

PM7_Electronigativity_ev 5.594

PM7_Back_Donation_Energy_ev -1.146

PM7_Electrophilicity_ev 3.413267452006981

OPENEYE_Name ~{N}-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)acetamide

SMILES c1cn(c(n1)[N+](=O)[O-])CC(=O)NCCO

Canonical_SMILES OCCNC(=O)Cn1ccnc1[N](=O)O

InChI 1/C7H10N4O4/c12-4-2-8-6(13)5-10-3-1-9-7(10)11(14)15/h1,3,12H,2,4-5H2,(H,8,13)/f/h8H

InChI_3D 1S/C7H11N4O4/c12-4-2-8-6(13)5-10-3-1-9-7(10)11(14)15/h1,3,12H,2,4-5H2,(H,8,13)(H,14,15)

AuxInfo 1/1/N:1,6,2,7,5,4,3,10,8,9,11,15,13,12,14/E:(14,15)/F:m/E:m/CRV:11.5/rA:25nCCCCCCCNNNN+O-OOOHHHHHHHHHH/rB:d1;;;s4;;s6;s1d3;s2s3s5;s4s6;s3;s11;d4;d11;s7;s1;s2;s5;s5;s6;s6;s7;s7;s10;s15;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4976,3.5426,0;.4992,2.5426,0;-.3707,5.0413,0;-.3722,6.0413,0;1.0014,0,0;.5007,1.5426,0;-.3691,4.0413,0;2.2646,1.2597,0;2.4738,2.2375,0;1.3629,4.0439,0;3.0068,.5895,0;-.3737,7.0413,0;-.2944,-.4041,0;-.7821,1.1062,0;.9992,2.5434,0;-.0008,2.5418,0;.1293,5.042,0;-.8707,5.0405,0;-.8722,6.0405,0;.1278,6.042,0;-.8018,3.7906,0;-.8071,7.2906,0;

Duplicates DB12736_t0;DB12736_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12736_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12736_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12736_t0.sdf

Formula	C₇H₁₀N₄O₄
MW	214.18
InChIKey	WCDWBPCFGJXFJZ-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.16
logP	-0.2947
PSA	116.81
MR	49.315
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.48023
PM7_Total_Energy_ev	-2916.89034
PM7_Electronic_Energy_ev	-16548.04829
PM7_Dipole_Debye	6.36356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.178
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	222.67
PM7_COSMO_Volue_cubic_ang	242.23
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	10.178
PM7_Energy_Gap_ev	9.168
PM7_Global_Hardness_ev	4.584
PM7_Global_Softness_ev	0.2181500872600349
PM7_Chemical_Potential_ev	-5.594
PM7_Electronigativity_ev	5.594
PM7_Back_Donation_Energy_ev	-1.146
PM7_Electrophilicity_ev	3.413267452006981
OPENEYE_Name	~{N}-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)acetamide
SMILES	c1cn(c(n1)[N+](=O)[O-])CC(=O)NCCO
Canonical_SMILES	OCCNC(=O)Cn1ccnc1[N](=O)O
InChI	1/C7H10N4O4/c12-4-2-8-6(13)5-10-3-1-9-7(10)11(14)15/h1,3,12H,2,4-5H2,(H,8,13)/f/h8H
InChI_3D	1S/C7H11N4O4/c12-4-2-8-6(13)5-10-3-1-9-7(10)11(14)15/h1,3,12H,2,4-5H2,(H,8,13)(H,14,15)
AuxInfo	1/1/N:1,6,2,7,5,4,3,10,8,9,11,15,13,12,14/E:(14,15)/F:m/E:m/CRV:11.5/rA:25nCCCCCCCNNNN+O-OOOHHHHHHHHHH/rB:d1;;;s4;;s6;s1d3;s2s3s5;s4s6;s3;s11;d4;d11;s7;s1;s2;s5;s5;s6;s6;s7;s7;s10;s15;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4976,3.5426,0;.4992,2.5426,0;-.3707,5.0413,0;-.3722,6.0413,0;1.0014,0,0;.5007,1.5426,0;-.3691,4.0413,0;2.2646,1.2597,0;2.4738,2.2375,0;1.3629,4.0439,0;3.0068,.5895,0;-.3737,7.0413,0;-.2944,-.4041,0;-.7821,1.1062,0;.9992,2.5434,0;-.0008,2.5418,0;.1293,5.042,0;-.8707,5.0405,0;-.8722,6.0405,0;.1278,6.042,0;-.8018,3.7906,0;-.8071,7.2906,0;
Duplicates	DB12736_t0;DB12736_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12736_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12736_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12736_t0.sdf