CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183346_t0 (98160)

Formula C₉H₁₀N₂O₃

MW 194.19

InChIKey JZEOVPGWIWSSAK-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.08

logP 2.3492

PSA 78.76

MR 52.9622

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.00221

PM7_Total_Energy_ev -2496.38224

PM7_Electronic_Energy_ev -13406.01893

PM7_Dipole_Debye 8.10481

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.616

PM7_LUMO_Energy_ev -1.252

PM7_COSMO_Area_square_ang 220.94

PM7_COSMO_Volue_cubic_ang 223.69

PM7_Electron_Affinity_ev 1.252

PM7_Ionization_Energy_ev 9.616

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -5.434

PM7_Electronigativity_ev 5.434

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 3.5304108082257293

OPENEYE_Name ~{N}-(2-methyl-4-nitro-phenyl)acetamide

SMILES c1cc(cc(c1NC(=O)C)C)[N+](=O)[O-]

Canonical_SMILES CC(=O)Nc1ccc(cc1C)[N](=O)O

InChI 1/C9H10N2O3/c1-6-5-8(11(13)14)3-4-9(6)10-7(2)12/h3-5H,1-2H3,(H,10,12)/f/h10H

InChI_3D 1S/C9H11N2O3/c1-6-5-8(11(13)14)3-4-9(6)10-7(2)12/h3-5H,1-2H3,(H,10,12)(H,13,14)

AuxInfo 1/1/N:8,9,2,1,3,4,7,6,5,10,11,13,12,14/E:(13,14)/F:m/E:m/CRV:11.5/rA:24nCCCCCCCCCNN+O-OOHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;s7;s5s7;s6;s11;d7;d11;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.866,-2.25,0;1.7328,-.0038,0;-1.7321,-1.75,0;0,-1.75,0;0,3.0104,0;-.866,3.5104,0;-.866,-3.25,0;.866,3.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;.433,-2,0;

Duplicates ChEBI183346_t0;ChEBI183346_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183346_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183346_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183346_t0.sdf

Formula	C₉H₁₀N₂O₃
MW	194.19
InChIKey	JZEOVPGWIWSSAK-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.08
logP	2.3492
PSA	78.76
MR	52.9622
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.00221
PM7_Total_Energy_ev	-2496.38224
PM7_Electronic_Energy_ev	-13406.01893
PM7_Dipole_Debye	8.10481
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.616
PM7_LUMO_Energy_ev	-1.252
PM7_COSMO_Area_square_ang	220.94
PM7_COSMO_Volue_cubic_ang	223.69
PM7_Electron_Affinity_ev	1.252
PM7_Ionization_Energy_ev	9.616
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-5.434
PM7_Electronigativity_ev	5.434
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	3.5304108082257293
OPENEYE_Name	~{N}-(2-methyl-4-nitro-phenyl)acetamide
SMILES	c1cc(cc(c1NC(=O)C)C)[N+](=O)[O-]
Canonical_SMILES	CC(=O)Nc1ccc(cc1C)[N](=O)O
InChI	1/C9H10N2O3/c1-6-5-8(11(13)14)3-4-9(6)10-7(2)12/h3-5H,1-2H3,(H,10,12)/f/h10H
InChI_3D	1S/C9H11N2O3/c1-6-5-8(11(13)14)3-4-9(6)10-7(2)12/h3-5H,1-2H3,(H,10,12)(H,13,14)
AuxInfo	1/1/N:8,9,2,1,3,4,7,6,5,10,11,13,12,14/E:(13,14)/F:m/E:m/CRV:11.5/rA:24nCCCCCCCCCNN+O-OOHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;s7;s5s7;s6;s11;d7;d11;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.866,-2.25,0;1.7328,-.0038,0;-1.7321,-1.75,0;0,-1.75,0;0,3.0104,0;-.866,3.5104,0;-.866,-3.25,0;.866,3.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;.433,-2,0;
Duplicates	ChEBI183346_t0;ChEBI183346_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183346_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183346_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183346_t0.sdf