CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48483_s0 (14012)

Formula C₂₄H₂₆N₂O₅

MW 422.48

InChIKey URJWULOCTKFAJI-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 5.0268

PSA 86.75

MR 117.48

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.34267

PM7_Total_Energy_ev -5147.66568

PM7_Electronic_Energy_ev -43958.05419

PM7_Dipole_Debye 2.27402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -1.073

PM7_COSMO_Area_square_ang 440.28

PM7_COSMO_Volue_cubic_ang 516.27

PM7_Electron_Affinity_ev 1.073

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 3.1865619837336383

OPENEYE_Name methyl (2~{S})-2-(~{tert}-butoxycarbonylamino)-3-(2-phenoxy-6-quinolyl)propanoate

SMILES c1ccc(cc1)Oc2ccc3cc(ccc3n2)CC(C(=O)OC)NC(=O)OC(C)(C)C

Canonical_SMILES COC(=O)[C@H](Cc1ccc2c(c1)ccc(n2)Oc1ccccc1)NC(=O)OC(C)(C)C

InChI 1/C24H26N2O5/c1-24(2,3)31-23(28)26-20(22(27)29-4)15-16-10-12-19-17(14-16)11-13-21(25-19)30-18-8-6-5-7-9-18/h5-14,20H,15H2,1-4H3,(H,26,28)/f/h26H

InChI_3D 1S/C24H26N2O5/c1-24(2,3)31-23(28)26-20(22(27)29-4)15-16-10-12-19-17(14-16)11-13-21(25-19)30-18-8-6-5-7-9-18/h5-14,20H,15H2,1-4H3,(H,26,28)/t20-/m0/s1

AuxInfo 1/1/N:18,19,20,21,1,2,3,7,8,5,4,6,9,10,22,12,11,14,13,23,15,16,17,24,25,26,27,28,30,29,31/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;d3;d4;;s4s10;s5d10;s6d11;d7s8;s9;;;;;;;s12;s16s22;s18s19s20;s13d15;s17s23;d16;d17;s14s15;s16s21;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s26;/rC:4.3695,4.5071,0;3.4994,4.0143,0;5.2344,4.005,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;3.494,3.0091,0;5.229,2.9998,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;4.3588,2.4968,0;3.4848,1.0014,0;-1.8783,-2.2438,0;-4.1116,-1.381,0;-4.974,-3.8823,0;-3.9754,-2.8808,0;-5.9754,-2.8838,0;-.377,-3.1076,0;-1.5143,-.8772,0;-2.3796,-1.3785,0;-4.9754,-2.8823,0;2.6125,1.5125,0;-3.2448,-1.8798,0;-2.377,-3.1105,0;-4.1131,-.381,0;4.3535,1.4968,0;-.8783,-2.2423,0;-4.9769,-1.8823,0;4.3722,5.0071,0;3.0681,4.2672,0;5.6683,4.2533,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;3.059,2.7627,0;5.6614,2.7488,0;3.9121,-.2597,0;.8712,-.9993,0;-4.474,-3.8816,0;-5.474,-3.883,0;-4.9732,-4.3823,0;-3.9747,-3.3808,0;-3.9762,-2.3808,0;-3.4754,-2.8801,0;-5.9762,-2.3838,0;-5.9747,-3.3838,0;-6.4754,-2.8845,0;.0556,-2.857,0;-.8097,-3.3582,0;-.1264,-3.5403,0;-1.7649,-.4446,0;-1.2636,-1.3099,0;-2.6302,-.9458,0;-3.2441,-2.3798,0;

Duplicates ChEBI48483_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48483_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48483_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48483_s0.sdf

Formula	C₂₄H₂₆N₂O₅
MW	422.48
InChIKey	URJWULOCTKFAJI-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	5.0268
PSA	86.75
MR	117.48
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.34267
PM7_Total_Energy_ev	-5147.66568
PM7_Electronic_Energy_ev	-43958.05419
PM7_Dipole_Debye	2.27402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-1.073
PM7_COSMO_Area_square_ang	440.28
PM7_COSMO_Volue_cubic_ang	516.27
PM7_Electron_Affinity_ev	1.073
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	3.1865619837336383
OPENEYE_Name	methyl (2~{S})-2-(~{tert}-butoxycarbonylamino)-3-(2-phenoxy-6-quinolyl)propanoate
SMILES	c1ccc(cc1)Oc2ccc3cc(ccc3n2)CC(C(=O)OC)NC(=O)OC(C)(C)C
Canonical_SMILES	COC(=O)[C@H](Cc1ccc2c(c1)ccc(n2)Oc1ccccc1)NC(=O)OC(C)(C)C
InChI	1/C24H26N2O5/c1-24(2,3)31-23(28)26-20(22(27)29-4)15-16-10-12-19-17(14-16)11-13-21(25-19)30-18-8-6-5-7-9-18/h5-14,20H,15H2,1-4H3,(H,26,28)/f/h26H
InChI_3D	1S/C24H26N2O5/c1-24(2,3)31-23(28)26-20(22(27)29-4)15-16-10-12-19-17(14-16)11-13-21(25-19)30-18-8-6-5-7-9-18/h5-14,20H,15H2,1-4H3,(H,26,28)/t20-/m0/s1
AuxInfo	1/1/N:18,19,20,21,1,2,3,7,8,5,4,6,9,10,22,12,11,14,13,23,15,16,17,24,25,26,27,28,30,29,31/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;d3;d4;;s4s10;s5d10;s6d11;d7s8;s9;;;;;;;s12;s16s22;s18s19s20;s13d15;s17s23;d16;d17;s14s15;s16s21;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s26;/rC:4.3695,4.5071,0;3.4994,4.0143,0;5.2344,4.005,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;3.494,3.0091,0;5.229,2.9998,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;4.3588,2.4968,0;3.4848,1.0014,0;-1.8783,-2.2438,0;-4.1116,-1.381,0;-4.974,-3.8823,0;-3.9754,-2.8808,0;-5.9754,-2.8838,0;-.377,-3.1076,0;-1.5143,-.8772,0;-2.3796,-1.3785,0;-4.9754,-2.8823,0;2.6125,1.5125,0;-3.2448,-1.8798,0;-2.377,-3.1105,0;-4.1131,-.381,0;4.3535,1.4968,0;-.8783,-2.2423,0;-4.9769,-1.8823,0;4.3722,5.0071,0;3.0681,4.2672,0;5.6683,4.2533,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;3.059,2.7627,0;5.6614,2.7488,0;3.9121,-.2597,0;.8712,-.9993,0;-4.474,-3.8816,0;-5.474,-3.883,0;-4.9732,-4.3823,0;-3.9747,-3.3808,0;-3.9762,-2.3808,0;-3.4754,-2.8801,0;-5.9762,-2.3838,0;-5.9747,-3.3838,0;-6.4754,-2.8845,0;.0556,-2.857,0;-.8097,-3.3582,0;-.1264,-3.5403,0;-1.7649,-.4446,0;-1.2636,-1.3099,0;-2.6302,-.9458,0;-3.2441,-2.3798,0;
Duplicates	ChEBI48483_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48483_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48483_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48483_s0.sdf