CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112145_s0_t0 (13286)

Formula C₁₂H₁₄N₄O₇

MW 326.27

InChIKey HFSNEKSOOYHDIJ-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.9

logP 0.6911

PSA 171.89

MR 80.8868

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.92586

PM7_Total_Energy_ev -4466.97635

PM7_Electronic_Energy_ev -31007.97776

PM7_Dipole_Debye 9.25935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.283

PM7_LUMO_Energy_ev -2.31

PM7_COSMO_Area_square_ang 314.93

PM7_COSMO_Volue_cubic_ang 354.37

PM7_Electron_Affinity_ev 2.31

PM7_Ionization_Energy_ev 10.283

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -6.2965

PM7_Electronigativity_ev 6.2965

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 4.972521290605795

OPENEYE_Name 5-(aziridin-1-yl)-~{N}-[(2~{R})-2,3-dihydroxypropyl]-2,4-dinitro-benzamide

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

Canonical_SMILES OC[C@@H](CNC(=O)c1cc(N2CC2)c(cc1[N](=O)O)[N](=O)O)O

InChI 1/C12H14N4O7/c17-6-7(18)5-13-12(19)8-3-10(14-1-2-14)11(16(22)23)4-9(8)15(20)21/h3-4,7,17-18H,1-2,5-6H2,(H,13,19)/f/h13H

InChI_3D 1S/C12H16N4O7/c17-6-7(18)5-13-12(19)8-3-10(14-1-2-14)11(16(22)23)4-9(8)15(20)21/h3-4,7,17-18H,1-2,5-6H2,(H,13,19)(H,20,21)(H,22,23)/t7-/m1/s1

AuxInfo 1/1/N:8,9,1,2,10,11,12,3,5,4,6,7,14,13,15,16,22,23,19,17,20,18,21/E:(1,2)(20,21)(22,23)/F:m/E:m/CRV:15.5,16.5/rA:37cCCCCCCCCCCCCNNN+N+O-O-OOOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;s8;;;s10s11;s4s8s9;s7s10;s5;s6;s15;s16;d7;d15;d16;s11;s12;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s22;s23;/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;;1,0,0;3.9716,3.8606,0;5.7066,4.8555,0;4.8391,4.358,0;.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;1.3816,5.3695,0;-2.104,2.3733,0;6.5741,5.3529,0;5.3365,3.4905,0;1.8046,2.1176,0;-.7946,3.6259,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;3.7229,4.2943,0;4.2203,3.4268,0;5.9553,4.4217,0;5.4579,5.2892,0;4.5904,4.7918,0;3.1026,2.8632,0;7.0064,5.1016,0;5.0853,3.0583,0;

Duplicates CHEMBL112145_s0_t0;CHEMBL112145_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112145_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112145_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112145_s0_t0.sdf

Formula	C₁₂H₁₄N₄O₇
MW	326.27
InChIKey	HFSNEKSOOYHDIJ-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.9
logP	0.6911
PSA	171.89
MR	80.8868
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.92586
PM7_Total_Energy_ev	-4466.97635
PM7_Electronic_Energy_ev	-31007.97776
PM7_Dipole_Debye	9.25935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.283
PM7_LUMO_Energy_ev	-2.31
PM7_COSMO_Area_square_ang	314.93
PM7_COSMO_Volue_cubic_ang	354.37
PM7_Electron_Affinity_ev	2.31
PM7_Ionization_Energy_ev	10.283
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-6.2965
PM7_Electronigativity_ev	6.2965
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	4.972521290605795
OPENEYE_Name	5-(aziridin-1-yl)-~{N}-[(2~{R})-2,3-dihydroxypropyl]-2,4-dinitro-benzamide
SMILES	c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(CO)O
Canonical_SMILES	OC[C@@H](CNC(=O)c1cc(N2CC2)c(cc1[N](=O)O)[N](=O)O)O
InChI	1/C12H14N4O7/c17-6-7(18)5-13-12(19)8-3-10(14-1-2-14)11(16(22)23)4-9(8)15(20)21/h3-4,7,17-18H,1-2,5-6H2,(H,13,19)/f/h13H
InChI_3D	1S/C12H16N4O7/c17-6-7(18)5-13-12(19)8-3-10(14-1-2-14)11(16(22)23)4-9(8)15(20)21/h3-4,7,17-18H,1-2,5-6H2,(H,13,19)(H,20,21)(H,22,23)/t7-/m1/s1
AuxInfo	1/1/N:8,9,1,2,10,11,12,3,5,4,6,7,14,13,15,16,22,23,19,17,20,18,21/E:(1,2)(20,21)(22,23)/F:m/E:m/CRV:15.5,16.5/rA:37cCCCCCCCCCCCCNNN+N+O-O-OOOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;s8;;;s10s11;s4s8s9;s7s10;s5;s6;s15;s16;d7;d15;d16;s11;s12;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s22;s23;/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;;1,0,0;3.9716,3.8606,0;5.7066,4.8555,0;4.8391,4.358,0;.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;1.3816,5.3695,0;-2.104,2.3733,0;6.5741,5.3529,0;5.3365,3.4905,0;1.8046,2.1176,0;-.7946,3.6259,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;3.7229,4.2943,0;4.2203,3.4268,0;5.9553,4.4217,0;5.4579,5.2892,0;4.5904,4.7918,0;3.1026,2.8632,0;7.0064,5.1016,0;5.0853,3.0583,0;
Duplicates	CHEMBL112145_s0_t0;CHEMBL112145_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112145_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112145_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112145_s0_t0.sdf