CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20302_t0 (7210)

Formula C₉H₁₁N₃O₃

MW 209.2

InChIKey VVBFFAYCAFLAAG-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP 2.5126

PSA 104.78

MR 57.3666

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.37704

PM7_Total_Energy_ev -2696.19035

PM7_Electronic_Energy_ev -15274.13643

PM7_Dipole_Debye 3.18835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 231.81

PM7_COSMO_Volue_cubic_ang 238.83

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 3.0060792392530393

OPENEYE_Name ~{N}-(3-amino-4-methyl-5-nitro-phenyl)acetamide

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

Canonical_SMILES CC(=O)Nc1cc(N)c(c(c1)[N](=O)O)C

InChI 1/C9H11N3O3/c1-5-8(10)3-7(11-6(2)13)4-9(5)12(14)15/h3-4H,10H2,1-2H3,(H,11,13)/f/h11H

InChI_3D 1S/C9H12N3O3/c1-5-8(10)3-7(11-6(2)13)4-9(5)12(14)15/h3-4H,10H2,1-2H3,(H,11,13)(H,14,15)

AuxInfo 1/1/N:8,9,1,2,3,7,4,5,6,10,11,12,14,13,15/E:(14,15)/F:m/E:m/CRV:12.5/rA:26nCCCCCCCCCNNN+O-OOHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s3;s7;s5;s4s7;s6;s12;d7;d12;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5995,.495,0;2.3856,2.3732,0;-3.4648,-.0063,0;1.7328,-.0038,0;-1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;-2.601,1.495,0;.866,3.5104,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-3.7155,.4264,0;-3.2142,-.4389,0;-3.8975,-.2569,0;2.1662,.2456,0;1.7321,-.5038,0;-1.7321,-.5038,0;

Duplicates ChEBI20302_t0;ChEBI20302_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20302_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20302_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20302_t0.sdf

Formula	C₉H₁₁N₃O₃
MW	209.2
InChIKey	VVBFFAYCAFLAAG-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	2.5126
PSA	104.78
MR	57.3666
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.37704
PM7_Total_Energy_ev	-2696.19035
PM7_Electronic_Energy_ev	-15274.13643
PM7_Dipole_Debye	3.18835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	231.81
PM7_COSMO_Volue_cubic_ang	238.83
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	3.0060792392530393
OPENEYE_Name	~{N}-(3-amino-4-methyl-5-nitro-phenyl)acetamide
SMILES	c1c(cc(c(c1N)C)[N+](=O)[O-])NC(=O)C
Canonical_SMILES	CC(=O)Nc1cc(N)c(c(c1)[N](=O)O)C
InChI	1/C9H11N3O3/c1-5-8(10)3-7(11-6(2)13)4-9(5)12(14)15/h3-4H,10H2,1-2H3,(H,11,13)/f/h11H
InChI_3D	1S/C9H12N3O3/c1-5-8(10)3-7(11-6(2)13)4-9(5)12(14)15/h3-4H,10H2,1-2H3,(H,11,13)(H,14,15)
AuxInfo	1/1/N:8,9,1,2,3,7,4,5,6,10,11,12,14,13,15/E:(14,15)/F:m/E:m/CRV:12.5/rA:26nCCCCCCCCCNNN+O-OOHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s3;s7;s5;s4s7;s6;s12;d7;d12;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5995,.495,0;2.3856,2.3732,0;-3.4648,-.0063,0;1.7328,-.0038,0;-1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;-2.601,1.495,0;.866,3.5104,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-3.7155,.4264,0;-3.2142,-.4389,0;-3.8975,-.2569,0;2.1662,.2456,0;1.7321,-.5038,0;-1.7321,-.5038,0;
Duplicates	ChEBI20302_t0;ChEBI20302_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20302_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20302_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20302_t0.sdf