CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189820_s0_p0_t0 (103964)

Formula C₁₁H₁₂N₂O₅

MW 252.23

InChIKey PIJUAYKLMIQQRF-DXIHCBRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.01

logP -0.0222

PSA 126.56

MR 59.8099

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.15971

PM7_Total_Energy_ev -3361.40633

PM7_Electronic_Energy_ev -19215.32281

PM7_Dipole_Debye 7.86713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.863

PM7_LUMO_Energy_ev -1.954

PM7_COSMO_Area_square_ang 273.63

PM7_COSMO_Volue_cubic_ang 286.25

PM7_Electron_Affinity_ev 1.954

PM7_Ionization_Energy_ev 9.863

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -5.9085

PM7_Electronigativity_ev 5.9085

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 4.414005847768365

OPENEYE_Name (2~{R})-2-amino-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)amino]-5-oxo-pentanoic acid

SMILES C1=CC(=O)C(=O)C=C1NC(=O)CCC(C(=O)O)N

Canonical_SMILES O=C(NC1=CC(=O)C(=O)C=C1)CC[C@H](C(=O)O)N

InChI 1/C11H12N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7H,2,4,12H2,(H,13,16)(H,17,18)/f/h13,17H

InChI_3D 1S/C11H12N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7H,2,4,12H2,(H,13,16)(H,17,18)/t7-/m1/s1

AuxInfo 1/1/N:1,10,2,9,3,4,11,5,6,7,8,12,13,14,15,16,17,18/E:(17,18)/F:1,10,2,9,3,4,11,5,6,7,8,12,13,14,15,16,18,17/rA:30cCCCCCCCCCCCNNOOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3s5;;;s7;s9;s8s10;s11;s4s7;d5;d6;d7;d8;s8;s1;s2;s3;s9;s9;s10;s10;s11;s12;s12;s13;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5995,.495,0;4.6942,-1.8741,0;3.4648,-.0063,0;4.3301,-.5075,0;5.1954,-1.0088,0;6.0607,-1.51,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;2.601,1.495,0;5.1929,-2.7408,0;3.6942,-1.8726,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;4.0795,-.9402,0;4.5808,-.0749,0;5.4461,-.5761,0;6.06,-2.01,0;6.4941,-1.2607,0;1.7321,-.5038,0;3.4436,-2.3053,0;

Duplicates ChEBI189820_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189820_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189820_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189820_s0_p0_t0.sdf

Formula	C₁₁H₁₂N₂O₅
MW	252.23
InChIKey	PIJUAYKLMIQQRF-DXIHCBRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.01
logP	-0.0222
PSA	126.56
MR	59.8099
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.15971
PM7_Total_Energy_ev	-3361.40633
PM7_Electronic_Energy_ev	-19215.32281
PM7_Dipole_Debye	7.86713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.863
PM7_LUMO_Energy_ev	-1.954
PM7_COSMO_Area_square_ang	273.63
PM7_COSMO_Volue_cubic_ang	286.25
PM7_Electron_Affinity_ev	1.954
PM7_Ionization_Energy_ev	9.863
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-5.9085
PM7_Electronigativity_ev	5.9085
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	4.414005847768365
OPENEYE_Name	(2~{R})-2-amino-5-[(3,4-dioxocyclohexa-1,5-dien-1-yl)amino]-5-oxo-pentanoic acid
SMILES	C1=CC(=O)C(=O)C=C1NC(=O)CCC(C(=O)O)N
Canonical_SMILES	O=C(NC1=CC(=O)C(=O)C=C1)CC[C@H](C(=O)O)N
InChI	1/C11H12N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7H,2,4,12H2,(H,13,16)(H,17,18)/f/h13,17H
InChI_3D	1S/C11H12N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7H,2,4,12H2,(H,13,16)(H,17,18)/t7-/m1/s1
AuxInfo	1/1/N:1,10,2,9,3,4,11,5,6,7,8,12,13,14,15,16,17,18/E:(17,18)/F:1,10,2,9,3,4,11,5,6,7,8,12,13,14,15,16,18,17/rA:30cCCCCCCCCCCCNNOOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3s5;;;s7;s9;s8s10;s11;s4s7;d5;d6;d7;d8;s8;s1;s2;s3;s9;s9;s10;s10;s11;s12;s12;s13;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5995,.495,0;4.6942,-1.8741,0;3.4648,-.0063,0;4.3301,-.5075,0;5.1954,-1.0088,0;6.0607,-1.51,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;2.601,1.495,0;5.1929,-2.7408,0;3.6942,-1.8726,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;4.0795,-.9402,0;4.5808,-.0749,0;5.4461,-.5761,0;6.06,-2.01,0;6.4941,-1.2607,0;1.7321,-.5038,0;3.4436,-2.3053,0;
Duplicates	ChEBI189820_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189820_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189820_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189820_s0_p0_t0.sdf