CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186297_t0 (2528139)

Formula C₂₄H₂₂N₂O₄

MW 402.45

InChIKey SSVFVNULZCCMCM-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.693

PSA 75.8

MR 114.362

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.70623

PM7_Total_Energy_ev -4796.51171

PM7_Electronic_Energy_ev -43488.65008

PM7_Dipole_Debye 3.80274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 359.25

PM7_COSMO_Volue_cubic_ang 487.63

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 3.1219381420418517

OPENEYE_Name ~{N}-[(2-hydroxy-4-quinolyl)methyl]-~{N}-methyl-2-[(3-methylphenoxy)methyl]furan-3-carboxamide

SMILES c1ccc2c(c1)c(cc(n2)O)CN(C(=O)c3ccoc3COc4cccc(c4)C)C

Canonical_SMILES Cc1cccc(c1)OCc1occc1C(=O)N(Cc1cc(O)nc2c1cccc2)C

InChI 1/C24H22N2O4/c1-16-6-5-7-18(12-16)30-15-22-20(10-11-29-22)24(28)26(2)14-17-13-23(27)25-21-9-4-3-8-19(17)21/h3-13H,14-15H2,1-2H3,(H,25,27)/f/h27H

InChI_3D 1S/C24H22N2O4/c1-16-6-5-7-18(12-16)30-15-22-20(10-11-29-22)24(28)26(2)14-17-13-23(27)25-21-9-4-3-8-19(17)21/h3-13H,14-15H2,1-2H3,(H,25,27)

AuxInfo 1/1/N:21,22,1,2,3,5,7,4,6,8,11,9,10,23,24,14,15,17,12,13,16,18,19,20,25,26,29,27,28,30/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;d8;d4;s8;s5d9;d10s12;d6s12;d7s9;d13;s10;s13;s14;;s15;s18;s16d19;s20s22s23;d20;s11s18;s19;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;/rC:;0,1.0089,0;7.438,-6.3276,0;.8707,-.4993,0;8.3898,-6.0209,0;.8707,1.5185,0;6.6946,-5.6509,0;2.6362,-4.5932,0;7.8624,-4.3678,0;3.4805,-.0073,0;2.9412,-5.5455,0;1.7371,0,0;3.4504,-4.0101,0;8.6058,-5.0445,0;2.6039,-.5053,0;1.7414,1.0089,0;6.9031,-4.6676,0;4.2581,-4.6023,0;3.4848,1.0014,0;3.456,-3.0101,0;9.559,-4.7419,0;1.724,-3.0004,0;2.5983,-1.5053,0;5.2108,-4.2984,0;2.6125,1.5125,0;2.5927,-2.5053,0;4.3248,-2.5149,0;3.9416,-5.5557,0;4.3535,1.4968,0;6.1635,-3.9945,0;-.4326,-.2506,0;-.4338,1.2576,0;7.3321,-6.8162,0;.8712,-.9993,0;8.7596,-6.3574,0;.8707,2.0185,0;6.2187,-5.8043,0;2.1615,-4.4361,0;7.9705,-3.8797,0;3.9121,-.2597,0;2.6444,-5.9479,0;9.4077,-4.2654,0;9.7102,-5.2185,0;10.0355,-4.5907,0;1.9715,-3.4348,0;1.4764,-2.566,0;1.2896,-3.248,0;3.0983,-1.5081,0;2.0983,-1.5025,0;5.0589,-3.8221,0;5.3628,-4.7748,0;4.3561,1.9968,0;

Duplicates CHEMBL5186297_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186297_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186297_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186297_t0.sdf

Formula	C₂₄H₂₂N₂O₄
MW	402.45
InChIKey	SSVFVNULZCCMCM-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.693
PSA	75.8
MR	114.362
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.70623
PM7_Total_Energy_ev	-4796.51171
PM7_Electronic_Energy_ev	-43488.65008
PM7_Dipole_Debye	3.80274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	359.25
PM7_COSMO_Volue_cubic_ang	487.63
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	3.1219381420418517
OPENEYE_Name	~{N}-[(2-hydroxy-4-quinolyl)methyl]-~{N}-methyl-2-[(3-methylphenoxy)methyl]furan-3-carboxamide
SMILES	c1ccc2c(c1)c(cc(n2)O)CN(C(=O)c3ccoc3COc4cccc(c4)C)C
Canonical_SMILES	Cc1cccc(c1)OCc1occc1C(=O)N(Cc1cc(O)nc2c1cccc2)C
InChI	1/C24H22N2O4/c1-16-6-5-7-18(12-16)30-15-22-20(10-11-29-22)24(28)26(2)14-17-13-23(27)25-21-9-4-3-8-19(17)21/h3-13H,14-15H2,1-2H3,(H,25,27)/f/h27H
InChI_3D	1S/C24H22N2O4/c1-16-6-5-7-18(12-16)30-15-22-20(10-11-29-22)24(28)26(2)14-17-13-23(27)25-21-9-4-3-8-19(17)21/h3-13H,14-15H2,1-2H3,(H,25,27)
AuxInfo	1/1/N:21,22,1,2,3,5,7,4,6,8,11,9,10,23,24,14,15,17,12,13,16,18,19,20,25,26,29,27,28,30/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;d8;d4;s8;s5d9;d10s12;d6s12;d7s9;d13;s10;s13;s14;;s15;s18;s16d19;s20s22s23;d20;s11s18;s19;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;/rC:;0,1.0089,0;7.438,-6.3276,0;.8707,-.4993,0;8.3898,-6.0209,0;.8707,1.5185,0;6.6946,-5.6509,0;2.6362,-4.5932,0;7.8624,-4.3678,0;3.4805,-.0073,0;2.9412,-5.5455,0;1.7371,0,0;3.4504,-4.0101,0;8.6058,-5.0445,0;2.6039,-.5053,0;1.7414,1.0089,0;6.9031,-4.6676,0;4.2581,-4.6023,0;3.4848,1.0014,0;3.456,-3.0101,0;9.559,-4.7419,0;1.724,-3.0004,0;2.5983,-1.5053,0;5.2108,-4.2984,0;2.6125,1.5125,0;2.5927,-2.5053,0;4.3248,-2.5149,0;3.9416,-5.5557,0;4.3535,1.4968,0;6.1635,-3.9945,0;-.4326,-.2506,0;-.4338,1.2576,0;7.3321,-6.8162,0;.8712,-.9993,0;8.7596,-6.3574,0;.8707,2.0185,0;6.2187,-5.8043,0;2.1615,-4.4361,0;7.9705,-3.8797,0;3.9121,-.2597,0;2.6444,-5.9479,0;9.4077,-4.2654,0;9.7102,-5.2185,0;10.0355,-4.5907,0;1.9715,-3.4348,0;1.4764,-2.566,0;1.2896,-3.248,0;3.0983,-1.5081,0;2.0983,-1.5025,0;5.0589,-3.8221,0;5.3628,-4.7748,0;4.3561,1.9968,0;
Duplicates	CHEMBL5186297_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186297_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186297_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186297_t0.sdf