CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48494_s0_t0 (14026)

Formula C₁₅H₂₀N₂O₆

MW 324.33

InChIKey OIPSJKHEYTWZBQ-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 3.0091

PSA 114.29

MR 82.9042

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.68616

PM7_Total_Energy_ev -4254.63363

PM7_Electronic_Energy_ev -30886.97991

PM7_Dipole_Debye 5.03942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.196

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 339.54

PM7_COSMO_Volue_cubic_ang 389.17

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 10.196

PM7_Energy_Gap_ev 8.928

PM7_Global_Hardness_ev 4.464

PM7_Global_Softness_ev 0.22401433691756273

PM7_Chemical_Potential_ev -5.732

PM7_Electronigativity_ev 5.732

PM7_Back_Donation_Energy_ev -1.116

PM7_Electrophilicity_ev 3.6800878136200716

OPENEYE_Name methyl (2~{S})-2-(~{tert}-butoxycarbonylamino)-3-(4-nitrophenyl)propanoate

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

Canonical_SMILES COC(=O)[C@H](Cc1ccc(cc1)[N](=O)O)NC(=O)OC(C)(C)C

InChI 1/C15H20N2O6/c1-15(2,3)23-14(19)16-12(13(18)22-4)9-10-5-7-11(8-6-10)17(20)21/h5-8,12H,9H2,1-4H3,(H,16,19)/f/h16H

InChI_3D 1S/C15H21N2O6/c1-15(2,3)23-14(19)16-12(13(18)22-4)9-10-5-7-11(8-6-10)17(20)21/h5-8,12H,9H2,1-4H3,(H,16,19)(H,20,21)/t12-/m0/s1

AuxInfo 1/1/N:9,10,11,12,1,2,3,4,13,5,6,14,7,8,15,16,17,19,20,18,21,22,23/E:(1,2,3)(5,6)(7,8)(20,21)/F:m/E:m/CRV:17.5/rA:43cCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s5;s7s13;s9s10s11;s8s14;s6;s17;d7;d8;d17;s7s12;s8s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;1.5,-1.134,0;3.5,-2.866,0;3.866,-1.5,0;2.134,-2.5,0;-1.7321,-3,0;0,-1,0;0,-2,0;3,-2,0;1,-2,0;0,3.0104,0;-.866,3.5104,0;.866,-3.5,0;1,-.2679,0;.866,3.5104,0;-.866,-3.5,0;2.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.067,-3.116,0;3.933,-2.616,0;3.75,-3.299,0;4.116,-1.933,0;3.616,-1.067,0;4.299,-1.25,0;1.884,-2.067,0;2.384,-2.933,0;1.701,-2.75,0;-1.9821,-3.433,0;-1.4821,-2.567,0;-2.1651,-2.75,0;-.5,-1,0;.5,-1,0;-.5,-2,0;1.25,-2.433,0;

Duplicates ChEBI48494_s0_t0;ChEBI48494_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48494_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48494_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48494_s0_t0.sdf

Formula	C₁₅H₂₀N₂O₆
MW	324.33
InChIKey	OIPSJKHEYTWZBQ-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	3.0091
PSA	114.29
MR	82.9042
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.68616
PM7_Total_Energy_ev	-4254.63363
PM7_Electronic_Energy_ev	-30886.97991
PM7_Dipole_Debye	5.03942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.196
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	339.54
PM7_COSMO_Volue_cubic_ang	389.17
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	10.196
PM7_Energy_Gap_ev	8.928
PM7_Global_Hardness_ev	4.464
PM7_Global_Softness_ev	0.22401433691756273
PM7_Chemical_Potential_ev	-5.732
PM7_Electronigativity_ev	5.732
PM7_Back_Donation_Energy_ev	-1.116
PM7_Electrophilicity_ev	3.6800878136200716
OPENEYE_Name	methyl (2~{S})-2-(~{tert}-butoxycarbonylamino)-3-(4-nitrophenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)OC)NC(=O)OC(C)(C)C)[N+](=O)[O-]
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(cc1)[N](=O)O)NC(=O)OC(C)(C)C
InChI	1/C15H20N2O6/c1-15(2,3)23-14(19)16-12(13(18)22-4)9-10-5-7-11(8-6-10)17(20)21/h5-8,12H,9H2,1-4H3,(H,16,19)/f/h16H
InChI_3D	1S/C15H21N2O6/c1-15(2,3)23-14(19)16-12(13(18)22-4)9-10-5-7-11(8-6-10)17(20)21/h5-8,12H,9H2,1-4H3,(H,16,19)(H,20,21)/t12-/m0/s1
AuxInfo	1/1/N:9,10,11,12,1,2,3,4,13,5,6,14,7,8,15,16,17,19,20,18,21,22,23/E:(1,2,3)(5,6)(7,8)(20,21)/F:m/E:m/CRV:17.5/rA:43cCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s5;s7s13;s9s10s11;s8s14;s6;s17;d7;d8;d17;s7s12;s8s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;1.5,-1.134,0;3.5,-2.866,0;3.866,-1.5,0;2.134,-2.5,0;-1.7321,-3,0;0,-1,0;0,-2,0;3,-2,0;1,-2,0;0,3.0104,0;-.866,3.5104,0;.866,-3.5,0;1,-.2679,0;.866,3.5104,0;-.866,-3.5,0;2.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.067,-3.116,0;3.933,-2.616,0;3.75,-3.299,0;4.116,-1.933,0;3.616,-1.067,0;4.299,-1.25,0;1.884,-2.067,0;2.384,-2.933,0;1.701,-2.75,0;-1.9821,-3.433,0;-1.4821,-2.567,0;-2.1651,-2.75,0;-.5,-1,0;.5,-1,0;-.5,-2,0;1.25,-2.433,0;
Duplicates	ChEBI48494_s0_t0;ChEBI48494_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48494_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48494_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48494_s0_t0.sdf