CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48484_t1 (14014)

Formula C₂₄H₂₄N₂O₅

MW 420.46

InChIKey GZOUGNGCOSTUDQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.1187

PSA 87.08

MR 118.363

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.76994

PM7_Total_Energy_ev -5119.58406

PM7_Electronic_Energy_ev -42515.4329

PM7_Dipole_Debye 1.16602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 437.79

PM7_COSMO_Volue_cubic_ang 508.66

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -5.119

PM7_Electronigativity_ev 5.119

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 3.3203447795235683

OPENEYE_Name methyl (2~{Z})-2-~{tert}-butoxycarbonylimino-3-(2-phenoxy-6-quinolyl)propanoate

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

Canonical_SMILES COC(=O)/C(=NC(=O)OC(C)(C)C)/Cc1ccc2c(c1)ccc(n2)Oc1ccccc1

InChI 1/C24H24N2O5/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/h5-14H,15H2,1-4H3

InChI_3D 1S/C24H24N2O5/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/h5-14H,15H2,1-4H3/b26-20-

AuxInfo 1/0/N:20,21,22,23,1,2,3,7,8,5,4,6,9,10,16,12,11,14,13,17,15,18,19,24,25,26,27,28,30,29,31/E:(1,2,3)(6,7)(8,9)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;d3;d4;;s4s10;s5d10;s6d11;d7s8;s9;s12;s16;s17;;;;;;s20s21s22;s13d15;w17s19;d18;d19;s14s15;s18s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/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;-.8653,-.5013,0;-1.7306,-1.0025,0;-1.7291,-2.0025,0;-2.5988,.4962,0;-3.4685,2.9949,0;-2.467,1.9964,0;-4.467,1.9935,0;-2.5929,-3.5038,0;-3.467,1.9949,0;2.6125,1.5125,0;-2.5973,-.5038,0;-.8624,-2.5013,0;-1.7335,.9975,0;4.3535,1.4968,0;-2.5944,-2.5038,0;-3.4656,.9949,0;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;-.6147,-.9339,0;-1.1159,-.0686,0;-2.9685,2.9957,0;-3.9685,2.9942,0;-3.4692,3.4949,0;-2.4678,2.4964,0;-2.4663,1.4964,0;-1.967,1.9971,0;-4.4663,1.4935,0;-4.4678,2.4935,0;-4.967,1.9927,0;-3.0929,-3.5045,0;-2.0929,-3.5031,0;-2.5922,-4.0038,0;

Duplicates ChEBI48484_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48484_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48484_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48484_t1.sdf

Formula	C₂₄H₂₄N₂O₅
MW	420.46
InChIKey	GZOUGNGCOSTUDQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.1187
PSA	87.08
MR	118.363
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.76994
PM7_Total_Energy_ev	-5119.58406
PM7_Electronic_Energy_ev	-42515.4329
PM7_Dipole_Debye	1.16602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	437.79
PM7_COSMO_Volue_cubic_ang	508.66
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-5.119
PM7_Electronigativity_ev	5.119
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	3.3203447795235683
OPENEYE_Name	methyl (2~{Z})-2-~{tert}-butoxycarbonylimino-3-(2-phenoxy-6-quinolyl)propanoate
SMILES	c1ccc(cc1)Oc2ccc3cc(ccc3n2)CC(=NC(=O)OC(C)(C)C)C(=O)OC
Canonical_SMILES	COC(=O)/C(=NC(=O)OC(C)(C)C)/Cc1ccc2c(c1)ccc(n2)Oc1ccccc1
InChI	1/C24H24N2O5/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/h5-14H,15H2,1-4H3
InChI_3D	1S/C24H24N2O5/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/h5-14H,15H2,1-4H3/b26-20-
AuxInfo	1/0/N:20,21,22,23,1,2,3,7,8,5,4,6,9,10,16,12,11,14,13,17,15,18,19,24,25,26,27,28,30,29,31/E:(1,2,3)(6,7)(8,9)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;d3;d4;;s4s10;s5d10;s6d11;d7s8;s9;s12;s16;s17;;;;;;s20s21s22;s13d15;w17s19;d18;d19;s14s15;s18s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/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;-.8653,-.5013,0;-1.7306,-1.0025,0;-1.7291,-2.0025,0;-2.5988,.4962,0;-3.4685,2.9949,0;-2.467,1.9964,0;-4.467,1.9935,0;-2.5929,-3.5038,0;-3.467,1.9949,0;2.6125,1.5125,0;-2.5973,-.5038,0;-.8624,-2.5013,0;-1.7335,.9975,0;4.3535,1.4968,0;-2.5944,-2.5038,0;-3.4656,.9949,0;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;-.6147,-.9339,0;-1.1159,-.0686,0;-2.9685,2.9957,0;-3.9685,2.9942,0;-3.4692,3.4949,0;-2.4678,2.4964,0;-2.4663,1.4964,0;-1.967,1.9971,0;-4.4663,1.4935,0;-4.4678,2.4935,0;-4.967,1.9927,0;-3.0929,-3.5045,0;-2.0929,-3.5031,0;-2.5922,-4.0038,0;
Duplicates	ChEBI48484_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48484_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48484_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48484_t1.sdf