CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3147_t0 (1044)

Formula C₁₅H₁₉N₃O₇

MW 353.33

InChIKey IAPXDJMULQXGDD-QDYITYEQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP 2.7747

PSA 157.38

MR 86.2526

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.46741

PM7_Total_Energy_ev -4722.75036

PM7_Electronic_Energy_ev -34448.02184

PM7_Dipole_Debye 7.65281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.125

PM7_LUMO_Energy_ev -1.357

PM7_COSMO_Area_square_ang 361.92

PM7_COSMO_Volue_cubic_ang 407.55

PM7_Electron_Affinity_ev 1.357

PM7_Ionization_Energy_ev 10.125

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -5.741

PM7_Electronigativity_ev 5.741

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 3.7590192746350364

OPENEYE_Name (4-nitrophenyl) (2~{S})-4-amino-2-(~{tert}-butoxycarbonylamino)-4-oxo-butanoate

SMILES c1cc(ccc1[N+](=O)[O-])OC(=O)C(CC(=O)N)NC(=O)OC(C)(C)C

Canonical_SMILES NC(=O)C[C@@H](C(=O)Oc1ccc(cc1)[N](=O)O)NC(=O)OC(C)(C)C

InChI 1/C15H19N3O7/c1-15(2,3)25-14(21)17-11(8-12(16)19)13(20)24-10-6-4-9(5-7-10)18(22)23/h4-7,11H,8H2,1-3H3,(H2,16,19)(H,17,21)/f/h17H,16H2

InChI_3D 1S/C15H20N3O7/c1-15(2,3)25-14(21)17-11(8-12(16)19)13(20)24-10-6-4-9(5-7-10)18(22)23/h4-7,11H,8H2,1-3H3,(H2,16,19)(H,17,21)(H,22,23)/t11-/m0/s1

AuxInfo 1/1/N:10,11,12,1,2,3,4,13,5,6,14,7,8,9,15,16,17,18,20,21,22,19,23,24,25/E:(1,2,3)(4,5)(6,7)(22,23)/F:m/E:m/CRV:18.5/rA:44cCCCCCCCCCCCCCCCNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s7;s8s13;s10s11s12;s7;s9s14;s5;s18;d7;d8;d9;d18;s6s8;s9s15;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.4641,2.7604,0;.866,4.2604,0;3.2321,4.6264,0;5.7321,5.4925,0;4.7321,4.4925,0;4.7321,6.4925,0;2.5981,3.2604,0;1.7321,3.7604,0;4.7321,5.4925,0;3.4641,1.7604,0;2.2321,4.6264,0;0,-1,0;.866,-1.5,0;4.3301,3.2604,0;.866,5.2604,0;3.7321,3.7604,0;-.866,-1.5,0;0,3.7604,0;3.7321,5.4925,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7321,5.9925,0;5.7321,4.9925,0;6.2321,5.4925,0;5.2321,4.4925,0;4.2321,4.4925,0;4.7321,3.9925,0;4.2321,6.4925,0;5.2321,6.4925,0;4.7321,6.9925,0;2.3481,2.8274,0;2.8481,3.6934,0;1.4821,3.3274,0;3.0311,1.5104,0;3.8971,1.5104,0;1.9821,5.0594,0;

Duplicates ChEBI3147_t0;ChEBI3147_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3147_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3147_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3147_t0.sdf

Formula	C₁₅H₁₉N₃O₇
MW	353.33
InChIKey	IAPXDJMULQXGDD-QDYITYEQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	2.7747
PSA	157.38
MR	86.2526
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.46741
PM7_Total_Energy_ev	-4722.75036
PM7_Electronic_Energy_ev	-34448.02184
PM7_Dipole_Debye	7.65281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.125
PM7_LUMO_Energy_ev	-1.357
PM7_COSMO_Area_square_ang	361.92
PM7_COSMO_Volue_cubic_ang	407.55
PM7_Electron_Affinity_ev	1.357
PM7_Ionization_Energy_ev	10.125
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-5.741
PM7_Electronigativity_ev	5.741
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	3.7590192746350364
OPENEYE_Name	(4-nitrophenyl) (2~{S})-4-amino-2-(~{tert}-butoxycarbonylamino)-4-oxo-butanoate
SMILES	c1cc(ccc1[N+](=O)[O-])OC(=O)C(CC(=O)N)NC(=O)OC(C)(C)C
Canonical_SMILES	NC(=O)C[C@@H](C(=O)Oc1ccc(cc1)[N](=O)O)NC(=O)OC(C)(C)C
InChI	1/C15H19N3O7/c1-15(2,3)25-14(21)17-11(8-12(16)19)13(20)24-10-6-4-9(5-7-10)18(22)23/h4-7,11H,8H2,1-3H3,(H2,16,19)(H,17,21)/f/h17H,16H2
InChI_3D	1S/C15H20N3O7/c1-15(2,3)25-14(21)17-11(8-12(16)19)13(20)24-10-6-4-9(5-7-10)18(22)23/h4-7,11H,8H2,1-3H3,(H2,16,19)(H,17,21)(H,22,23)/t11-/m0/s1
AuxInfo	1/1/N:10,11,12,1,2,3,4,13,5,6,14,7,8,9,15,16,17,18,20,21,22,19,23,24,25/E:(1,2,3)(4,5)(6,7)(22,23)/F:m/E:m/CRV:18.5/rA:44cCCCCCCCCCCCCCCCNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s7;s8s13;s10s11s12;s7;s9s14;s5;s18;d7;d8;d9;d18;s6s8;s9s15;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.4641,2.7604,0;.866,4.2604,0;3.2321,4.6264,0;5.7321,5.4925,0;4.7321,4.4925,0;4.7321,6.4925,0;2.5981,3.2604,0;1.7321,3.7604,0;4.7321,5.4925,0;3.4641,1.7604,0;2.2321,4.6264,0;0,-1,0;.866,-1.5,0;4.3301,3.2604,0;.866,5.2604,0;3.7321,3.7604,0;-.866,-1.5,0;0,3.7604,0;3.7321,5.4925,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7321,5.9925,0;5.7321,4.9925,0;6.2321,5.4925,0;5.2321,4.4925,0;4.2321,4.4925,0;4.7321,3.9925,0;4.2321,6.4925,0;5.2321,6.4925,0;4.7321,6.9925,0;2.3481,2.8274,0;2.8481,3.6934,0;1.4821,3.3274,0;3.0311,1.5104,0;3.8971,1.5104,0;1.9821,5.0594,0;
Duplicates	ChEBI3147_t0;ChEBI3147_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3147_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3147_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3147_t0.sdf