CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187135 (2529027)

Formula C₂₆H₂₃FN₄O₂

MW 442.49

InChIKey RPCMTLXSDIBBNI-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.93848

PSA 85.23

MR 127.241

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.43306

PM7_Total_Energy_ev -5304.5967

PM7_Electronic_Energy_ev -45742.33333

PM7_Dipole_Debye 3.56496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 437.04

PM7_COSMO_Volue_cubic_ang 530.02

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 3.0128872229873545

OPENEYE_Name 1-[(1~{S})-1-[(4-cyanophenyl)methyl]-2-(3,4-dihydro-2~{H}-quinolin-1-yl)-2-oxo-ethyl]-3-(4-fluorophenyl)urea

SMILES C(#N)c1ccc(cc1)CC(C(=O)N2c3ccccc3CCC2)NC(=O)Nc4ccc(cc4)F

Canonical_SMILES N#Cc1ccc(cc1)C[C@@H](C(=O)N1CCCc2c1cccc2)NC(=O)Nc1ccc(cc1)F

InChI 1/C26H23FN4O2/c27-21-11-13-22(14-12-21)29-26(33)30-23(16-18-7-9-19(17-28)10-8-18)25(32)31-15-3-5-20-4-1-2-6-24(20)31/h1-2,4,6-14,23H,3,5,15-16H2,(H2,29,30,33)/f/h29-30H

InChI_3D 1S/C26H23FN4O2/c27-21-11-13-22(14-12-21)29-26(33)30-23(16-18-7-9-19(17-28)10-8-18)25(32)31-15-3-5-20-4-1-2-6-24(20)31/h1-2,4,6-14,23H,3,5,15-16H2,(H2,29,30,33)/t23-/m0/s1

AuxInfo 1/1/N:2,3,23,6,22,9,7,8,4,5,12,13,10,11,24,25,1,16,14,15,19,18,26,17,20,21,33,27,29,30,28,31,32/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;;;d10;s11;s1s4d5;d6;s7d8;d9s15;s10d11;s12d13;;;s15;s22;s23;s16;s20s25;t1;s17s20s24;s18s21;s21s26;d20;d21;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;/rC:7.8293,5.5025,0;;0,1.0089,0;6.9618,4.005,0;6.0987,5.5101,0;.8707,-.4993,0;6.0898,3.5049,0;5.2267,5.01,0;.8707,1.5185,0;-.0121,3.8847,0;-.007,5.6197,0;-1.0173,3.8876,0;-1.0122,5.6226,0;6.9618,5.005,0;1.7371,0,0;5.2178,4.0049,0;1.7414,1.0089,0;.488,4.7508,0;-1.5224,4.7566,0;2.6154,2.5125,0;1.9854,3.8804,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3504,3.5074,0;3.4829,3.01,0;8.6968,6,0;2.6125,1.5125,0;1.4879,4.7478,0;2.9854,3.8774,0;1.7508,3.015,0;1.4829,3.0158,0;-2.5224,4.7595,0;-.4326,-.2506,0;-.4338,1.2576,0;7.3945,3.7544,0;6.1009,6.0101,0;.8712,-.9993,0;6.0898,3.0049,0;4.7952,5.2626,0;.8707,2.0185,0;.2373,3.4513,0;.2449,6.0516,0;-1.2673,3.4546,0;-1.2597,6.0571,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;4.5991,3.0737,0;4.1016,3.9412,0;3.7316,2.5762,0;1.7392,5.1801,0;3.2367,4.3097,0;

Duplicates CHEMBL5187135;CHEMBL5190571

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187135.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187135.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187135.sdf

Formula	C₂₆H₂₃FN₄O₂
MW	442.49
InChIKey	RPCMTLXSDIBBNI-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.93848
PSA	85.23
MR	127.241
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.43306
PM7_Total_Energy_ev	-5304.5967
PM7_Electronic_Energy_ev	-45742.33333
PM7_Dipole_Debye	3.56496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	437.04
PM7_COSMO_Volue_cubic_ang	530.02
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	3.0128872229873545
OPENEYE_Name	1-[(1~{S})-1-[(4-cyanophenyl)methyl]-2-(3,4-dihydro-2~{H}-quinolin-1-yl)-2-oxo-ethyl]-3-(4-fluorophenyl)urea
SMILES	C(#N)c1ccc(cc1)CC(C(=O)N2c3ccccc3CCC2)NC(=O)Nc4ccc(cc4)F
Canonical_SMILES	N#Cc1ccc(cc1)C[C@@H](C(=O)N1CCCc2c1cccc2)NC(=O)Nc1ccc(cc1)F
InChI	1/C26H23FN4O2/c27-21-11-13-22(14-12-21)29-26(33)30-23(16-18-7-9-19(17-28)10-8-18)25(32)31-15-3-5-20-4-1-2-6-24(20)31/h1-2,4,6-14,23H,3,5,15-16H2,(H2,29,30,33)/f/h29-30H
InChI_3D	1S/C26H23FN4O2/c27-21-11-13-22(14-12-21)29-26(33)30-23(16-18-7-9-19(17-28)10-8-18)25(32)31-15-3-5-20-4-1-2-6-24(20)31/h1-2,4,6-14,23H,3,5,15-16H2,(H2,29,30,33)/t23-/m0/s1
AuxInfo	1/1/N:2,3,23,6,22,9,7,8,4,5,12,13,10,11,24,25,1,16,14,15,19,18,26,17,20,21,33,27,29,30,28,31,32/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;;;d10;s11;s1s4d5;d6;s7d8;d9s15;s10d11;s12d13;;;s15;s22;s23;s16;s20s25;t1;s17s20s24;s18s21;s21s26;d20;d21;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;/rC:7.8293,5.5025,0;;0,1.0089,0;6.9618,4.005,0;6.0987,5.5101,0;.8707,-.4993,0;6.0898,3.5049,0;5.2267,5.01,0;.8707,1.5185,0;-.0121,3.8847,0;-.007,5.6197,0;-1.0173,3.8876,0;-1.0122,5.6226,0;6.9618,5.005,0;1.7371,0,0;5.2178,4.0049,0;1.7414,1.0089,0;.488,4.7508,0;-1.5224,4.7566,0;2.6154,2.5125,0;1.9854,3.8804,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3504,3.5074,0;3.4829,3.01,0;8.6968,6,0;2.6125,1.5125,0;1.4879,4.7478,0;2.9854,3.8774,0;1.7508,3.015,0;1.4829,3.0158,0;-2.5224,4.7595,0;-.4326,-.2506,0;-.4338,1.2576,0;7.3945,3.7544,0;6.1009,6.0101,0;.8712,-.9993,0;6.0898,3.0049,0;4.7952,5.2626,0;.8707,2.0185,0;.2373,3.4513,0;.2449,6.0516,0;-1.2673,3.4546,0;-1.2597,6.0571,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;4.5991,3.0737,0;4.1016,3.9412,0;3.7316,2.5762,0;1.7392,5.1801,0;3.2367,4.3097,0;
Duplicates	CHEMBL5187135;CHEMBL5190571
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187135.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187135.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187135.sdf