CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107556_t0 (8066)

Formula C₁₁H₁₄N₄O₇

MW 314.25

InChIKey PSYZNANYYIHBSV-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -4.57

logP 0.9224

PSA 186.11

MR 75.1645

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.68361

PM7_Total_Energy_ev -4345.37234

PM7_Electronic_Energy_ev -30331.03149

PM7_Dipole_Debye 9.3638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -1.934

PM7_COSMO_Area_square_ang 294.76

PM7_COSMO_Volue_cubic_ang 345.04

PM7_Electron_Affinity_ev 1.934

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 7.562

PM7_Global_Hardness_ev 3.781

PM7_Global_Softness_ev 0.2644802962179318

PM7_Chemical_Potential_ev -5.715

PM7_Electronigativity_ev 5.715

PM7_Back_Donation_Energy_ev -0.94525

PM7_Electrophilicity_ev 4.3191252314202595

OPENEYE_Name 5-[bis(2-hydroxyethyl)amino]-2,4-dinitro-benzamide

SMILES c1c(c(cc(c1N(CCO)CCO)[N+](=O)[O-])[N+](=O)[O-])C(=O)N

Canonical_SMILES OCCN(c1cc(C(=O)N)c(cc1[N](=O)O)[N](=O)O)CCO

InChI 1/C11H14N4O7/c12-11(18)7-5-9(13(1-3-16)2-4-17)10(15(21)22)6-8(7)14(19)20/h5-6,16-17H,1-4H2,(H2,12,18)/f/h12H2

InChI_3D 1S/C11H16N4O7/c12-11(18)7-5-9(13(1-3-16)2-4-17)10(15(21)22)6-8(7)14(19)20/h5-6,16-17H,1-4H2,(H2,12,18)(H,19,20)(H,21,22)

AuxInfo 1/1/N:8,9,10,11,1,2,3,5,4,6,7,12,13,14,15,21,22,18,16,19,17,20/E:(1,2)(3,4)(16,17)(19,20)(21,22)/F:m/E:m/CRV:14.5,15.5/rA:36nCCCCCCCCCCCNNN+N+O-O-OOOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;;s8;s9;s7;s4s8s9;s5;s6;s14;s15;d7;d14;d15;s10;s11;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s21;s22;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-3.2502,1.8707,0;-2.3886,3.3732,0;-4.1147,1.3681,0;-2.3915,4.3732,0;-.866,-1.5,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;.866,-1.5,0;1.7313,-1.0038,0;.866,3.5104,0;-4.9793,.8656,0;-2.3945,5.3732,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.5014,2.3029,0;-2.9989,1.4384,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-3.8634,.9358,0;-4.366,1.8004,0;-2.8915,4.3717,0;-1.8915,4.3747,0;-.866,-2,0;-1.299,-1.25,0;-4.9778,.3656,0;-2.8282,5.6219,0;

Duplicates CHEMBL107556_t0;CHEMBL107556_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107556_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107556_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107556_t0.sdf

Formula	C₁₁H₁₄N₄O₇
MW	314.25
InChIKey	PSYZNANYYIHBSV-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-4.57
logP	0.9224
PSA	186.11
MR	75.1645
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.68361
PM7_Total_Energy_ev	-4345.37234
PM7_Electronic_Energy_ev	-30331.03149
PM7_Dipole_Debye	9.3638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-1.934
PM7_COSMO_Area_square_ang	294.76
PM7_COSMO_Volue_cubic_ang	345.04
PM7_Electron_Affinity_ev	1.934
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	7.562
PM7_Global_Hardness_ev	3.781
PM7_Global_Softness_ev	0.2644802962179318
PM7_Chemical_Potential_ev	-5.715
PM7_Electronigativity_ev	5.715
PM7_Back_Donation_Energy_ev	-0.94525
PM7_Electrophilicity_ev	4.3191252314202595
OPENEYE_Name	5-[bis(2-hydroxyethyl)amino]-2,4-dinitro-benzamide
SMILES	c1c(c(cc(c1N(CCO)CCO)[N+](=O)[O-])[N+](=O)[O-])C(=O)N
Canonical_SMILES	OCCN(c1cc(C(=O)N)c(cc1[N](=O)O)[N](=O)O)CCO
InChI	1/C11H14N4O7/c12-11(18)7-5-9(13(1-3-16)2-4-17)10(15(21)22)6-8(7)14(19)20/h5-6,16-17H,1-4H2,(H2,12,18)/f/h12H2
InChI_3D	1S/C11H16N4O7/c12-11(18)7-5-9(13(1-3-16)2-4-17)10(15(21)22)6-8(7)14(19)20/h5-6,16-17H,1-4H2,(H2,12,18)(H,19,20)(H,21,22)
AuxInfo	1/1/N:8,9,10,11,1,2,3,5,4,6,7,12,13,14,15,21,22,18,16,19,17,20/E:(1,2)(3,4)(16,17)(19,20)(21,22)/F:m/E:m/CRV:14.5,15.5/rA:36nCCCCCCCCCCCNNN+N+O-O-OOOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;;s8;s9;s7;s4s8s9;s5;s6;s14;s15;d7;d14;d15;s10;s11;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s21;s22;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-3.2502,1.8707,0;-2.3886,3.3732,0;-4.1147,1.3681,0;-2.3915,4.3732,0;-.866,-1.5,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;.866,-1.5,0;1.7313,-1.0038,0;.866,3.5104,0;-4.9793,.8656,0;-2.3945,5.3732,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.5014,2.3029,0;-2.9989,1.4384,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-3.8634,.9358,0;-4.366,1.8004,0;-2.8915,4.3717,0;-1.8915,4.3747,0;-.866,-2,0;-1.299,-1.25,0;-4.9778,.3656,0;-2.8282,5.6219,0;
Duplicates	CHEMBL107556_t0;CHEMBL107556_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107556_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107556_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107556_t0.sdf