CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48495_s0_p0_t1 (14028)

Formula C₁₀H₁₃N₂O₄

MW 225.22

InChIKey FUFUQQWIXMPZFU-LJRNUACENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 0.444

PSA 99.76

MR 59.9011

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.22891

PM7_Total_Energy_ev -2947.36853

PM7_Electronic_Energy_ev -16982.98624

PM7_Dipole_Debye 12.7785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.561

PM7_LUMO_Energy_ev -4.571

PM7_COSMO_Area_square_ang 250.42

PM7_COSMO_Volue_cubic_ang 263.52

PM7_Electron_Affinity_ev 4.571

PM7_Ionization_Energy_ev 13.561

PM7_Energy_Gap_ev 8.99

PM7_Global_Hardness_ev 4.495

PM7_Global_Softness_ev 0.22246941045606228

PM7_Chemical_Potential_ev -9.066

PM7_Electronigativity_ev 9.066

PM7_Back_Donation_Energy_ev -1.12375

PM7_Electrophilicity_ev 9.142642491657398

OPENEYE_Name [(1~{S})-2-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1cc(ccc1CC(C(=O)OC)[NH3+])N(=O)=O

Canonical_SMILES COC(=O)[C@H](Cc1ccc(cc1)N(=O)=O)[NH3+]

InChI 1/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3/p+1/fC10H13N2O4/h11H/q+1

InChI_3D 1S/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,10,7,12,11,13,14,15,16/E:(2,3)(4,5)(14,15)/F:m/E:m/CRV:12.5/rA:29cCCCCCCCCCCNN+OOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s6;s10;d7;d11;d11;s7s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s12;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;-2.5,-2.866,0;0,-1,0;0,-2,0;0,3.0104,0;0,-3,0;-1.5,-1.134,0;-.866,3.5104,0;.866,3.5104,0;-1.5,-2.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-1,0;-.5,-1,0;.5,-2,0;.5,-3,0;-.5,-3,0;0,-3.5,0;

Duplicates ChEBI48495_s0_p0_t1;ChEBI48495_s0_p7_t0;ChEBI48495_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48495_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48495_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48495_s0_p0_t1.sdf

Formula	C₁₀H₁₃N₂O₄
MW	225.22
InChIKey	FUFUQQWIXMPZFU-LJRNUACENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	0.444
PSA	99.76
MR	59.9011
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.22891
PM7_Total_Energy_ev	-2947.36853
PM7_Electronic_Energy_ev	-16982.98624
PM7_Dipole_Debye	12.7785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.561
PM7_LUMO_Energy_ev	-4.571
PM7_COSMO_Area_square_ang	250.42
PM7_COSMO_Volue_cubic_ang	263.52
PM7_Electron_Affinity_ev	4.571
PM7_Ionization_Energy_ev	13.561
PM7_Energy_Gap_ev	8.99
PM7_Global_Hardness_ev	4.495
PM7_Global_Softness_ev	0.22246941045606228
PM7_Chemical_Potential_ev	-9.066
PM7_Electronigativity_ev	9.066
PM7_Back_Donation_Energy_ev	-1.12375
PM7_Electrophilicity_ev	9.142642491657398
OPENEYE_Name	[(1~{S})-2-methoxy-1-[(4-nitrophenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1cc(ccc1CC(C(=O)OC)[NH3+])N(=O)=O
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(cc1)N(=O)=O)[NH3+]
InChI	1/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3/p+1/fC10H13N2O4/h11H/q+1
InChI_3D	1S/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,10,7,12,11,13,14,15,16/E:(2,3)(4,5)(14,15)/F:m/E:m/CRV:12.5/rA:29cCCCCCCCCCCNN+OOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s6;s10;d7;d11;d11;s7s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s12;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;-2.5,-2.866,0;0,-1,0;0,-2,0;0,3.0104,0;0,-3,0;-1.5,-1.134,0;-.866,3.5104,0;.866,3.5104,0;-1.5,-2.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-1,0;-.5,-1,0;.5,-2,0;.5,-3,0;-.5,-3,0;0,-3.5,0;
Duplicates	ChEBI48495_s0_p0_t1;ChEBI48495_s0_p7_t0;ChEBI48495_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48495_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48495_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48495_s0_p0_t1.sdf