CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191141_t1 (105003)

Formula C₈H₆N₃O₆

MW 240.15

InChIKey RQPREKYEHBAOAR-LZTDTABWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.03

logP 2.1189

PSA 140.97

MR 59.9705

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.70658

PM7_Total_Energy_ev -3390.54102

PM7_Electronic_Energy_ev -18243.27706

PM7_Dipole_Debye 12.07377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.975

PM7_LUMO_Energy_ev 1.142

PM7_COSMO_Area_square_ang 240.57

PM7_COSMO_Volue_cubic_ang 247.48

PM7_Electron_Affinity_ev -1.142

PM7_Ionization_Energy_ev 5.975

PM7_Energy_Gap_ev 7.117

PM7_Global_Hardness_ev 3.5585

PM7_Global_Softness_ev 0.2810172825628776

PM7_Chemical_Potential_ev -2.4165

PM7_Electronigativity_ev 2.4165

PM7_Back_Donation_Energy_ev -0.889625

PM7_Electrophilicity_ev 0.8204963116481664

OPENEYE_Name 2-(2,4-dinitroanilino)acetate

SMILES c1cc(cc(c1NCC(=O)[O-])N(=O)=O)N(=O)=O

Canonical_SMILES OC(=O)CNc1ccc(cc1N(=O)=O)N(=O)=O

InChI 1/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)/p-1/fC8H6N3O6/q-1

InChI_3D 1S/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)

AuxInfo 1/1/N:2,1,3,8,5,4,6,7,9,10,11,14,17,12,15,13,16/E:(12,13)(14,15)(16,17)/F:m/E:m/CRV:10.5,11.5/rA:23nCCCCCCCCNNNOOOOOO-HHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s4s8;s5;s6;d10;d11;d7;d10;d11;s7;s1;s2;s3;s8;s8;s9;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4641,.995,0;-2.5995,1.4976,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;-4.3316,1.4925,0;1.7313,-1.0038,0;.866,3.5104,0;-3.4611,-.005,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-1.7365,2.5001,0;

Duplicates ChEBI191141_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191141_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191141_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191141_t1.sdf

Formula	C₈H₆N₃O₆
MW	240.15
InChIKey	RQPREKYEHBAOAR-LZTDTABWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.03
logP	2.1189
PSA	140.97
MR	59.9705
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.70658
PM7_Total_Energy_ev	-3390.54102
PM7_Electronic_Energy_ev	-18243.27706
PM7_Dipole_Debye	12.07377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.975
PM7_LUMO_Energy_ev	1.142
PM7_COSMO_Area_square_ang	240.57
PM7_COSMO_Volue_cubic_ang	247.48
PM7_Electron_Affinity_ev	-1.142
PM7_Ionization_Energy_ev	5.975
PM7_Energy_Gap_ev	7.117
PM7_Global_Hardness_ev	3.5585
PM7_Global_Softness_ev	0.2810172825628776
PM7_Chemical_Potential_ev	-2.4165
PM7_Electronigativity_ev	2.4165
PM7_Back_Donation_Energy_ev	-0.889625
PM7_Electrophilicity_ev	0.8204963116481664
OPENEYE_Name	2-(2,4-dinitroanilino)acetate
SMILES	c1cc(cc(c1NCC(=O)[O-])N(=O)=O)N(=O)=O
Canonical_SMILES	OC(=O)CNc1ccc(cc1N(=O)=O)N(=O)=O
InChI	1/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)/p-1/fC8H6N3O6/q-1
InChI_3D	1S/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)
AuxInfo	1/1/N:2,1,3,8,5,4,6,7,9,10,11,14,17,12,15,13,16/E:(12,13)(14,15)(16,17)/F:m/E:m/CRV:10.5,11.5/rA:23nCCCCCCCCNNNOOOOOO-HHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s4s8;s5;s6;d10;d11;d7;d10;d11;s7;s1;s2;s3;s8;s8;s9;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4641,.995,0;-2.5995,1.4976,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;-4.3316,1.4925,0;1.7313,-1.0038,0;.866,3.5104,0;-3.4611,-.005,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-1.7365,2.5001,0;
Duplicates	ChEBI191141_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191141_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191141_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191141_t1.sdf