CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48484_t0 (14013)

Formula C₂₄H₂₄N₂O₅

MW 420.46

InChIKey NQLPKBXBGUTNSE-HXTKINSTNA-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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.31

logP 5.4566

PSA 86.75

MR 117.798

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.8946

PM7_Total_Energy_ev -5120.00144

PM7_Electronic_Energy_ev -41975.51827

PM7_Dipole_Debye 5.21382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 442.26

PM7_COSMO_Volue_cubic_ang 504.28

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -4.9725

PM7_Electronigativity_ev 4.9725

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 3.1695623958466865

OPENEYE_Name methyl (~{E})-2-(~{tert}-butoxycarbonylamino)-3-(2-phenoxy-6-quinolyl)prop-2-enoate

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

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

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/h5-15H,1-4H3,(H,26,28)/f/h26H

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/h5-15H,1-4H3,(H,26,28)/b20-15+

AuxInfo 1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;d3;d4;;s4s10;s5d10;s6d11;d7s8;s9;s12;w16;s17;;;;;;s20s21s22;s13d15;s17s19;d18;d19;s14s15;s18s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;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;-1.5143,-.8772,0;-2.381,-.3785,0;-2.3825,.6215,0;-3.2448,-1.8798,0;-2.3752,-4.3785,0;-3.3766,-3.38,0;-1.3766,-3.377,0;-1.5187,2.1228,0;-2.3766,-3.3785,0;2.6125,1.5125,0;-3.2463,-.8798,0;-3.2492,1.1202,0;-4.1101,-2.381,0;4.3535,1.4968,0;-1.5172,1.1228,0;-2.3781,-2.3785,0;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;-1.5135,-1.3772,0;-1.8752,-4.3778,0;-2.8752,-4.3792,0;-2.3744,-4.8785,0;-3.3759,-3.88,0;-3.3773,-2.88,0;-3.8766,-3.3807,0;-1.3774,-2.877,0;-1.3759,-3.877,0;-.8766,-3.3763,0;-1.0187,2.1235,0;-2.0187,2.122,0;-1.5194,2.6228,0;-3.6797,-.6304,0;

Duplicates ChEBI48484_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48484_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48484_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48484_t0.sdf

Formula	C₂₄H₂₄N₂O₅
MW	420.46
InChIKey	NQLPKBXBGUTNSE-HXTKINSTNA-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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.31
logP	5.4566
PSA	86.75
MR	117.798
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.8946
PM7_Total_Energy_ev	-5120.00144
PM7_Electronic_Energy_ev	-41975.51827
PM7_Dipole_Debye	5.21382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	442.26
PM7_COSMO_Volue_cubic_ang	504.28
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-4.9725
PM7_Electronigativity_ev	4.9725
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	3.1695623958466865
OPENEYE_Name	methyl (~{E})-2-(~{tert}-butoxycarbonylamino)-3-(2-phenoxy-6-quinolyl)prop-2-enoate
SMILES	c1ccc(cc1)Oc2ccc3cc(ccc3n2)C=C(C(=O)OC)NC(=O)OC(C)(C)C
Canonical_SMILES	COC(=O)/C(=Cc1ccc2c(c1)ccc(n2)Oc1ccccc1)/NC(=O)OC(C)(C)C
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/h5-15H,1-4H3,(H,26,28)/f/h26H
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/h5-15H,1-4H3,(H,26,28)/b20-15+
AuxInfo	1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;d3;d4;;s4s10;s5d10;s6d11;d7s8;s9;s12;w16;s17;;;;;;s20s21s22;s13d15;s17s19;d18;d19;s14s15;s18s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;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;-1.5143,-.8772,0;-2.381,-.3785,0;-2.3825,.6215,0;-3.2448,-1.8798,0;-2.3752,-4.3785,0;-3.3766,-3.38,0;-1.3766,-3.377,0;-1.5187,2.1228,0;-2.3766,-3.3785,0;2.6125,1.5125,0;-3.2463,-.8798,0;-3.2492,1.1202,0;-4.1101,-2.381,0;4.3535,1.4968,0;-1.5172,1.1228,0;-2.3781,-2.3785,0;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;-1.5135,-1.3772,0;-1.8752,-4.3778,0;-2.8752,-4.3792,0;-2.3744,-4.8785,0;-3.3759,-3.88,0;-3.3773,-2.88,0;-3.8766,-3.3807,0;-1.3774,-2.877,0;-1.3759,-3.877,0;-.8766,-3.3763,0;-1.0187,2.1235,0;-2.0187,2.122,0;-1.5194,2.6228,0;-3.6797,-.6304,0;
Duplicates	ChEBI48484_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48484_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48484_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48484_t0.sdf