CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191141_t0 (105002)

Formula C₈H₇N₃O₆

MW 241.16

InChIKey RQPREKYEHBAOAR-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.97

logP 1.9017

PSA 148.65

MR 56.8095

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.94973

PM7_Total_Energy_ev -3401.59329

PM7_Electronic_Energy_ev -18533.11293

PM7_Dipole_Debye 7.65491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.893

PM7_LUMO_Energy_ev -1.7

PM7_COSMO_Area_square_ang 240.98

PM7_COSMO_Volue_cubic_ang 246.63

PM7_Electron_Affinity_ev 1.7

PM7_Ionization_Energy_ev 9.893

PM7_Energy_Gap_ev 8.193

PM7_Global_Hardness_ev 4.0965

PM7_Global_Softness_ev 0.24411082631514708

PM7_Chemical_Potential_ev -5.7965

PM7_Electronigativity_ev 5.7965

PM7_Back_Donation_Energy_ev -1.024125

PM7_Electrophilicity_ev 4.1009901440253875

OPENEYE_Name 2-(2,4-dinitroanilino)acetic acid

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

Canonical_SMILES OC(=O)CNc1ccc(cc1[N](=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)/f/h12H

InChI_3D 1S/C8H9N3O6/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)(H,14,15)(H,16,17)

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:2,1,3,8,5,4,6,7,9,10,11,17,14,12,15,13,16/E:(14,15)(16,17)/CRV:10.5,11.5/rA:24nCCCCCCCCNN+N+O-O-OOOOHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s4s8;s5;s6;s10;s11;d7;d10;d11;s7;s1;s2;s3;s8;s8;s9;s17;/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;-3.8934,-.2562,0;

Duplicates ChEBI191141_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191141_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191141_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191141_t0.sdf

Formula	C₈H₇N₃O₆
MW	241.16
InChIKey	RQPREKYEHBAOAR-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.97
logP	1.9017
PSA	148.65
MR	56.8095
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.94973
PM7_Total_Energy_ev	-3401.59329
PM7_Electronic_Energy_ev	-18533.11293
PM7_Dipole_Debye	7.65491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.893
PM7_LUMO_Energy_ev	-1.7
PM7_COSMO_Area_square_ang	240.98
PM7_COSMO_Volue_cubic_ang	246.63
PM7_Electron_Affinity_ev	1.7
PM7_Ionization_Energy_ev	9.893
PM7_Energy_Gap_ev	8.193
PM7_Global_Hardness_ev	4.0965
PM7_Global_Softness_ev	0.24411082631514708
PM7_Chemical_Potential_ev	-5.7965
PM7_Electronigativity_ev	5.7965
PM7_Back_Donation_Energy_ev	-1.024125
PM7_Electrophilicity_ev	4.1009901440253875
OPENEYE_Name	2-(2,4-dinitroanilino)acetic acid
SMILES	c1cc(cc(c1NCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	OC(=O)CNc1ccc(cc1[N](=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)/f/h12H
InChI_3D	1S/C8H9N3O6/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)(H,14,15)(H,16,17)
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:2,1,3,8,5,4,6,7,9,10,11,17,14,12,15,13,16/E:(14,15)(16,17)/CRV:10.5,11.5/rA:24nCCCCCCCCNN+N+O-O-OOOOHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s4s8;s5;s6;s10;s11;d7;d10;d11;s7;s1;s2;s3;s8;s8;s9;s17;/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;-3.8934,-.2562,0;
Duplicates	ChEBI191141_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191141_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191141_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191141_t0.sdf