CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109705_t0 (10446)

Formula C₁₃H₁₄N₄O₆

MW 322.28

InChIKey HNTXEEJYGFCEPA-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.49

logP 2.317

PSA 148.5

MR 83.5702

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.47499

PM7_Total_Energy_ev -4294.82085

PM7_Electronic_Energy_ev -29908.38425

PM7_Dipole_Debye 9.31882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.336

PM7_LUMO_Energy_ev -1.92

PM7_COSMO_Area_square_ang 320.29

PM7_COSMO_Volue_cubic_ang 364.71

PM7_Electron_Affinity_ev 1.92

PM7_Ionization_Energy_ev 10.336

PM7_Energy_Gap_ev 8.416

PM7_Global_Hardness_ev 4.208

PM7_Global_Softness_ev 0.2376425855513308

PM7_Chemical_Potential_ev -6.128

PM7_Electronigativity_ev 6.128

PM7_Back_Donation_Energy_ev -1.052

PM7_Electrophilicity_ev 4.462022813688213

OPENEYE_Name 5-(aziridin-1-yl)-2,4-dinitro-~{N}-(3-oxobutyl)benzamide

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

Canonical_SMILES CC(=O)CCNC(=O)c1cc(N2CC2)c(cc1[N](=O)O)[N](=O)O

InChI 1/C13H14N4O6/c1-8(18)2-3-14-13(19)9-6-11(15-4-5-15)12(17(22)23)7-10(9)16(20)21/h6-7H,2-5H2,1H3,(H,14,19)/f/h14H

InChI_3D 1S/C13H16N4O6/c1-8(18)2-3-14-13(19)9-6-11(15-4-5-15)12(17(22)23)7-10(9)16(20)21/h6-7H,2-5H2,1H3,(H,14,19)(H,20,21)(H,22,23)

AuxInfo 1/1/N:11,12,13,9,10,1,2,8,3,5,4,6,7,15,14,16,17,21,20,18,22,19,23/E:(4,5)(20,21)(22,23)/F:m/E:m/CRV:16.5,17.5/rA:37nCCCCCCCCCCCCCNNN+N+O-O-OOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;;s9;s8;s8;s12;s4s9s10;s7s13;s5;s6;s16;s17;d7;d8;d16;d17;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;/rC:1.372,2.3682,0;-.3631,3.3733,0;1.3721,3.3683,0;.5,1.8682,0;.5089,3.8733,0;-.372,2.3682,0;2.2396,3.8657,0;5.7066,4.8555,0;;1,0,0;6.5711,4.3529,0;4.8391,4.358,0;3.9716,3.8606,0;.5,.8682,0;3.1041,3.3632,0;.5133,4.8733,0;-1.2395,1.8708,0;-.3505,5.3771,0;-1.2424,.8708,0;2.2425,4.8657,0;5.7095,5.8555,0;1.3816,5.3695,0;-2.104,2.3733,0;1.8046,2.1176,0;-.7946,3.6259,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;6.8224,4.7852,0;6.3199,3.9207,0;7.0034,4.1016,0;4.5904,4.7918,0;5.0878,3.9243,0;3.7229,4.2943,0;4.2203,3.4268,0;3.1026,2.8632,0;

Duplicates CHEMBL109705_t0;CHEMBL109705_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109705_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109705_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109705_t0.sdf

Formula	C₁₃H₁₄N₄O₆
MW	322.28
InChIKey	HNTXEEJYGFCEPA-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.49
logP	2.317
PSA	148.5
MR	83.5702
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.47499
PM7_Total_Energy_ev	-4294.82085
PM7_Electronic_Energy_ev	-29908.38425
PM7_Dipole_Debye	9.31882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.336
PM7_LUMO_Energy_ev	-1.92
PM7_COSMO_Area_square_ang	320.29
PM7_COSMO_Volue_cubic_ang	364.71
PM7_Electron_Affinity_ev	1.92
PM7_Ionization_Energy_ev	10.336
PM7_Energy_Gap_ev	8.416
PM7_Global_Hardness_ev	4.208
PM7_Global_Softness_ev	0.2376425855513308
PM7_Chemical_Potential_ev	-6.128
PM7_Electronigativity_ev	6.128
PM7_Back_Donation_Energy_ev	-1.052
PM7_Electrophilicity_ev	4.462022813688213
OPENEYE_Name	5-(aziridin-1-yl)-2,4-dinitro-~{N}-(3-oxobutyl)benzamide
SMILES	c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCC(=O)C
Canonical_SMILES	CC(=O)CCNC(=O)c1cc(N2CC2)c(cc1[N](=O)O)[N](=O)O
InChI	1/C13H14N4O6/c1-8(18)2-3-14-13(19)9-6-11(15-4-5-15)12(17(22)23)7-10(9)16(20)21/h6-7H,2-5H2,1H3,(H,14,19)/f/h14H
InChI_3D	1S/C13H16N4O6/c1-8(18)2-3-14-13(19)9-6-11(15-4-5-15)12(17(22)23)7-10(9)16(20)21/h6-7H,2-5H2,1H3,(H,14,19)(H,20,21)(H,22,23)
AuxInfo	1/1/N:11,12,13,9,10,1,2,8,3,5,4,6,7,15,14,16,17,21,20,18,22,19,23/E:(4,5)(20,21)(22,23)/F:m/E:m/CRV:16.5,17.5/rA:37nCCCCCCCCCCCCCNNN+N+O-O-OOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;;s9;s8;s8;s12;s4s9s10;s7s13;s5;s6;s16;s17;d7;d8;d16;d17;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;/rC:1.372,2.3682,0;-.3631,3.3733,0;1.3721,3.3683,0;.5,1.8682,0;.5089,3.8733,0;-.372,2.3682,0;2.2396,3.8657,0;5.7066,4.8555,0;;1,0,0;6.5711,4.3529,0;4.8391,4.358,0;3.9716,3.8606,0;.5,.8682,0;3.1041,3.3632,0;.5133,4.8733,0;-1.2395,1.8708,0;-.3505,5.3771,0;-1.2424,.8708,0;2.2425,4.8657,0;5.7095,5.8555,0;1.3816,5.3695,0;-2.104,2.3733,0;1.8046,2.1176,0;-.7946,3.6259,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;6.8224,4.7852,0;6.3199,3.9207,0;7.0034,4.1016,0;4.5904,4.7918,0;5.0878,3.9243,0;3.7229,4.2943,0;4.2203,3.4268,0;3.1026,2.8632,0;
Duplicates	CHEMBL109705_t0;CHEMBL109705_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109705_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109705_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109705_t0.sdf