CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11989_t0 (9713)

Formula C₁₂H₁₂N₄O₃

MW 260.25

InChIKey CULUWZNBISUWAS-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 1.9132

PSA 96.58

MR 67.8332

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.44148

PM7_Total_Energy_ev -3262.51132

PM7_Electronic_Energy_ev -21818.59559

PM7_Dipole_Debye 3.10135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.675

PM7_LUMO_Energy_ev -1.296

PM7_COSMO_Area_square_ang 255.66

PM7_COSMO_Volue_cubic_ang 305.82

PM7_Electron_Affinity_ev 1.296

PM7_Ionization_Energy_ev 9.675

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -5.4855

PM7_Electronigativity_ev 5.4855

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 3.5912054242749734

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

SMILES c1ccc(cc1)CNC(=O)Cn2ccnc2[N+](=O)[O-]

Canonical_SMILES O=C(Cn1ccnc1[N](=O)O)NCc1ccccc1

InChI 1/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)/f/h14H

InChI_3D 1S/C12H13N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,11,12,8,10,9,13,15,14,16,18,17,19/E:(2,3)(4,5)(18,19)/F:m/E:m/CRV:16.5/rA:31nCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;s8;s10;s6d9;s7s9s12;s10s11;s9;s16;d10;d16;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s15;/rC:-.3753,8.0517,0;.493,7.5555,0;-1.242,7.5528,0;.4945,6.5503,0;-1.2405,6.5476,0;;-.3065,.9519,0;-.3722,6.0413,0;1.3131,.9519,0;.4976,3.5426,0;-.3707,5.0413,0;.4992,2.5426,0;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;-.376,8.5517,0;.9252,7.8068,0;-1.675,7.8028,0;.9286,6.3022,0;-1.6738,6.2983,0;-.2944,-.4041,0;-.7821,1.1062,0;.1293,5.042,0;-.8707,5.0405,0;.9992,2.5434,0;-.0008,2.5418,0;-.8018,3.7906,0;

Duplicates DB11989_t0;DB11989_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11989_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11989_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11989_t0.sdf

Formula	C₁₂H₁₂N₄O₃
MW	260.25
InChIKey	CULUWZNBISUWAS-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	1.9132
PSA	96.58
MR	67.8332
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.44148
PM7_Total_Energy_ev	-3262.51132
PM7_Electronic_Energy_ev	-21818.59559
PM7_Dipole_Debye	3.10135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.675
PM7_LUMO_Energy_ev	-1.296
PM7_COSMO_Area_square_ang	255.66
PM7_COSMO_Volue_cubic_ang	305.82
PM7_Electron_Affinity_ev	1.296
PM7_Ionization_Energy_ev	9.675
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-5.4855
PM7_Electronigativity_ev	5.4855
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	3.5912054242749734
OPENEYE_Name	~{N}-benzyl-2-(2-nitroimidazol-1-yl)acetamide
SMILES	c1ccc(cc1)CNC(=O)Cn2ccnc2[N+](=O)[O-]
Canonical_SMILES	O=C(Cn1ccnc1[N](=O)O)NCc1ccccc1
InChI	1/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)/f/h14H
InChI_3D	1S/C12H13N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,11,12,8,10,9,13,15,14,16,18,17,19/E:(2,3)(4,5)(18,19)/F:m/E:m/CRV:16.5/rA:31nCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;s8;s10;s6d9;s7s9s12;s10s11;s9;s16;d10;d16;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s15;/rC:-.3753,8.0517,0;.493,7.5555,0;-1.242,7.5528,0;.4945,6.5503,0;-1.2405,6.5476,0;;-.3065,.9519,0;-.3722,6.0413,0;1.3131,.9519,0;.4976,3.5426,0;-.3707,5.0413,0;.4992,2.5426,0;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;-.376,8.5517,0;.9252,7.8068,0;-1.675,7.8028,0;.9286,6.3022,0;-1.6738,6.2983,0;-.2944,-.4041,0;-.7821,1.1062,0;.1293,5.042,0;-.8707,5.0405,0;.9992,2.5434,0;-.0008,2.5418,0;-.8018,3.7906,0;
Duplicates	DB11989_t0;DB11989_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11989_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11989_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11989_t0.sdf