CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109243_t0 (9918)

Formula C₁₄H₁₄N₆O₅

MW 346.3

InChIKey KWBKISWHNHAIRB-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.08

logP 2.2346

PSA 149.25

MR 90.3242

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.0106

PM7_Total_Energy_ev -4493.62125

PM7_Electronic_Energy_ev -33391.41232

PM7_Dipole_Debye 6.02124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.019

PM7_LUMO_Energy_ev -2.076

PM7_COSMO_Area_square_ang 323.98

PM7_COSMO_Volue_cubic_ang 393.78

PM7_Electron_Affinity_ev 2.076

PM7_Ionization_Energy_ev 10.019

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -6.0475

PM7_Electronigativity_ev 6.0475

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 4.604337939065844

OPENEYE_Name 5-(aziridin-1-yl)-~{N}-(2-imidazol-1-ylethyl)-2,4-dinitro-benzamide

SMILES c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCn3ccnc3

Canonical_SMILES O=C(c1cc(N2CC2)c(cc1[N](=O)O)[N](=O)O)NCCn1cncc1

InChI 1/C14H14N6O5/c21-14(16-2-4-17-3-1-15-9-17)10-7-12(18-5-6-18)13(20(24)25)8-11(10)19(22)23/h1,3,7-9H,2,4-6H2,(H,16,21)/f/h16H

InChI_3D 1S/C14H16N6O5/c21-14(16-2-4-17-3-1-15-9-17)10-7-12(18-5-6-18)13(20(24)25)8-11(10)19(22)23/h1,3,7-9H,2,4-6H2,(H,16,21)(H,22,23)(H,24,25)

AuxInfo 1/1/N:3,14,4,13,11,12,1,2,5,6,8,7,9,10,15,18,16,17,19,20,23,21,24,22,25/E:(5,6)(22,23)(24,25)/F:m/E:m/CRV:19.5,20.5/rA:39nCCCCCCCCCCCCCCNNNNN+N+O-O-OOOHHHHHHHHHHHHHH/rB:;;d3;;d1;s1;d2s6;s2d7;s6;;s11;;s13;s3d5;s4s5s13;s7s11s12;s10s14;s8;s9;s19;s20;d10;d19;d20;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s18;/rC:.4945,6.5401,0;-1.242,7.5426,0;;-.3065,.9519,0;1.3131,.9519,0;-.3722,6.0413,0;.493,7.5453,0;-1.2405,6.5374,0;-.3753,8.0517,0;-.3707,5.0413,0;1.8628,8.9105,0;2.3616,8.0437,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;1.3597,8.0441,0;.4961,4.5426,0;-2.105,6.0349,0;-.3768,9.0517,0;-2.9725,6.5323,0;.4885,9.553,0;-1.2359,4.5399,0;-2.102,5.0349,0;-1.2436,9.5503,0;.9276,6.2901,0;-1.6761,7.7907,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;2.2464,9.2312,0;1.4805,9.2327,0;2.4481,7.5513,0;2.8316,8.2142,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;.9976,3.5434,0;.9287,4.7933,0;

Duplicates CHEMBL109243_t0;CHEMBL109243_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109243_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109243_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109243_t0.sdf

Formula	C₁₄H₁₄N₆O₅
MW	346.3
InChIKey	KWBKISWHNHAIRB-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.08
logP	2.2346
PSA	149.25
MR	90.3242
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.0106
PM7_Total_Energy_ev	-4493.62125
PM7_Electronic_Energy_ev	-33391.41232
PM7_Dipole_Debye	6.02124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.019
PM7_LUMO_Energy_ev	-2.076
PM7_COSMO_Area_square_ang	323.98
PM7_COSMO_Volue_cubic_ang	393.78
PM7_Electron_Affinity_ev	2.076
PM7_Ionization_Energy_ev	10.019
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-6.0475
PM7_Electronigativity_ev	6.0475
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	4.604337939065844
OPENEYE_Name	5-(aziridin-1-yl)-~{N}-(2-imidazol-1-ylethyl)-2,4-dinitro-benzamide
SMILES	c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCn3ccnc3
Canonical_SMILES	O=C(c1cc(N2CC2)c(cc1[N](=O)O)[N](=O)O)NCCn1cncc1
InChI	1/C14H14N6O5/c21-14(16-2-4-17-3-1-15-9-17)10-7-12(18-5-6-18)13(20(24)25)8-11(10)19(22)23/h1,3,7-9H,2,4-6H2,(H,16,21)/f/h16H
InChI_3D	1S/C14H16N6O5/c21-14(16-2-4-17-3-1-15-9-17)10-7-12(18-5-6-18)13(20(24)25)8-11(10)19(22)23/h1,3,7-9H,2,4-6H2,(H,16,21)(H,22,23)(H,24,25)
AuxInfo	1/1/N:3,14,4,13,11,12,1,2,5,6,8,7,9,10,15,18,16,17,19,20,23,21,24,22,25/E:(5,6)(22,23)(24,25)/F:m/E:m/CRV:19.5,20.5/rA:39nCCCCCCCCCCCCCCNNNNN+N+O-O-OOOHHHHHHHHHHHHHH/rB:;;d3;;d1;s1;d2s6;s2d7;s6;;s11;;s13;s3d5;s4s5s13;s7s11s12;s10s14;s8;s9;s19;s20;d10;d19;d20;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s18;/rC:.4945,6.5401,0;-1.242,7.5426,0;;-.3065,.9519,0;1.3131,.9519,0;-.3722,6.0413,0;.493,7.5453,0;-1.2405,6.5374,0;-.3753,8.0517,0;-.3707,5.0413,0;1.8628,8.9105,0;2.3616,8.0437,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;1.3597,8.0441,0;.4961,4.5426,0;-2.105,6.0349,0;-.3768,9.0517,0;-2.9725,6.5323,0;.4885,9.553,0;-1.2359,4.5399,0;-2.102,5.0349,0;-1.2436,9.5503,0;.9276,6.2901,0;-1.6761,7.7907,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;2.2464,9.2312,0;1.4805,9.2327,0;2.4481,7.5513,0;2.8316,8.2142,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;.9976,3.5434,0;.9287,4.7933,0;
Duplicates	CHEMBL109243_t0;CHEMBL109243_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109243_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109243_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109243_t0.sdf