CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189174 (2531229)

Formula C₂₇H₂₈FN₅O₄

MW 505.55

InChIKey LJNKYDAPTBPTMQ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.48

logP 3.5415

PSA 100.27

MR 135.378

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.69159

PM7_Total_Energy_ev -6269.91397

PM7_Electronic_Energy_ev -56045.3319

PM7_Dipole_Debye 4.9776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 532.1

PM7_COSMO_Volue_cubic_ang 597.3

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 2.802612482533768

OPENEYE_Name ~{N}-[(4-ethoxy-3-fluoro-2-pyridyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

SMILES c1cc(ccc1Cn2cc(c(n2)COC)C(=O)NCc3c(c(ccn3)OCC)F)Cn4ccccc4=O

Canonical_SMILES COCc1nn(cc1C(=O)NCc1nccc(c1F)OCC)Cc1ccc(cc1)Cn1ccccc1=O

InChI 1/C27H28FN5O4/c1-3-37-24-11-12-29-22(26(24)28)14-30-27(35)21-17-33(31-23(21)18-36-2)16-20-9-7-19(8-10-20)15-32-13-5-4-6-25(32)34/h4-13,17H,3,14-16,18H2,1-2H3,(H,30,35)/f/h30H

InChI_3D 1S/C27H28FN5O4/c1-3-37-24-11-12-29-22(26(24)28)14-30-27(35)21-17-33(31-23(21)18-36-2)16-20-9-7-19(8-10-20)15-32-13-5-4-6-25(32)34/h4-13,17H,3,14-16,18H2,1-2H3,(H,30,35)

AuxInfo 1/1/N:21,22,27,15,17,16,3,4,1,2,5,6,18,25,24,23,7,26,10,9,8,14,13,11,19,12,20,37,28,32,29,31,30,33,34,36,35/E:(7,8)(9,10)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;s1d2;s3d4;s5;d11;s8;s12;;d15;s15;d17;s16;s8;;;s9;s10;s14;s13;s21;s6d14;d13;s7s23s29;s18s19s24;s20s25;d19;d20;s11s27;s22s26;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;/rC:7.6367,4.9216,0;7.4501,3.1967,0;8.6361,4.8135,0;8.4495,3.0886,0;-.8675,.4975,0;-.8675,1.5027,0;4.3872,3.5862,0;3.4729,3.995,0;7.0488,4.1127,0;9.0475,3.8964,0;;.8675,.4975,0;3.5817,4.989,0;.8675,1.5027,0;13.0347,3.4651,0;12.4467,2.6562,0;12.6333,4.3811,0;11.634,4.4892,0;11.4474,2.7643,0;2.6054,3.4976,0;-1.7321,-2,0;1.3547,6.9991,0;6.0546,4.2202,0;10.0417,3.7889,0;1.735,2.0001,0;2.8394,5.6591,0;-.866,-1.5,0;0,2.0104,0;4.5598,5.1988,0;5.0604,4.3278,0;11.0359,3.6813,0;2.6025,2.4976,0;10.8595,1.9553,0;1.7409,4.0001,0;0,-1,0;2.0971,6.3291,0;1.7328,-.0038,0;7.4341,5.3787,0;7.1544,2.7935,0;8.93,5.218,0;8.6501,2.6306,0;-1.3001,.2469,0;-1.3012,1.7514,0;4.4898,3.0968,0;13.5318,3.4113,0;12.6494,2.1991,0;12.929,4.7843,0;11.4333,4.9472,0;-1.9821,-1.567,0;-1.4821,-2.433,0;-2.1651,-2.25,0;1.0197,6.628,0;1.6898,7.3703,0;.9836,7.3342,0;6.0008,3.7231,0;6.1084,4.7173,0;10.0955,4.286,0;9.9879,3.2918,0;1.4863,2.4339,0;1.9837,1.5664,0;2.5044,5.2879,0;3.1744,6.0302,0;-.616,-1.933,0;-1.116,-1.067,0;3.0348,2.2463,0;

Duplicates CHEMBL5189174

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189174.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189174.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189174.sdf

Formula	C₂₇H₂₈FN₅O₄
MW	505.55
InChIKey	LJNKYDAPTBPTMQ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.48
logP	3.5415
PSA	100.27
MR	135.378
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.69159
PM7_Total_Energy_ev	-6269.91397
PM7_Electronic_Energy_ev	-56045.3319
PM7_Dipole_Debye	4.9776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	532.1
PM7_COSMO_Volue_cubic_ang	597.3
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	2.802612482533768
OPENEYE_Name	~{N}-[(4-ethoxy-3-fluoro-2-pyridyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILES	c1cc(ccc1Cn2cc(c(n2)COC)C(=O)NCc3c(c(ccn3)OCC)F)Cn4ccccc4=O
Canonical_SMILES	COCc1nn(cc1C(=O)NCc1nccc(c1F)OCC)Cc1ccc(cc1)Cn1ccccc1=O
InChI	1/C27H28FN5O4/c1-3-37-24-11-12-29-22(26(24)28)14-30-27(35)21-17-33(31-23(21)18-36-2)16-20-9-7-19(8-10-20)15-32-13-5-4-6-25(32)34/h4-13,17H,3,14-16,18H2,1-2H3,(H,30,35)/f/h30H
InChI_3D	1S/C27H28FN5O4/c1-3-37-24-11-12-29-22(26(24)28)14-30-27(35)21-17-33(31-23(21)18-36-2)16-20-9-7-19(8-10-20)15-32-13-5-4-6-25(32)34/h4-13,17H,3,14-16,18H2,1-2H3,(H,30,35)
AuxInfo	1/1/N:21,22,27,15,17,16,3,4,1,2,5,6,18,25,24,23,7,26,10,9,8,14,13,11,19,12,20,37,28,32,29,31,30,33,34,36,35/E:(7,8)(9,10)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;s1d2;s3d4;s5;d11;s8;s12;;d15;s15;d17;s16;s8;;;s9;s10;s14;s13;s21;s6d14;d13;s7s23s29;s18s19s24;s20s25;d19;d20;s11s27;s22s26;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;/rC:7.6367,4.9216,0;7.4501,3.1967,0;8.6361,4.8135,0;8.4495,3.0886,0;-.8675,.4975,0;-.8675,1.5027,0;4.3872,3.5862,0;3.4729,3.995,0;7.0488,4.1127,0;9.0475,3.8964,0;;.8675,.4975,0;3.5817,4.989,0;.8675,1.5027,0;13.0347,3.4651,0;12.4467,2.6562,0;12.6333,4.3811,0;11.634,4.4892,0;11.4474,2.7643,0;2.6054,3.4976,0;-1.7321,-2,0;1.3547,6.9991,0;6.0546,4.2202,0;10.0417,3.7889,0;1.735,2.0001,0;2.8394,5.6591,0;-.866,-1.5,0;0,2.0104,0;4.5598,5.1988,0;5.0604,4.3278,0;11.0359,3.6813,0;2.6025,2.4976,0;10.8595,1.9553,0;1.7409,4.0001,0;0,-1,0;2.0971,6.3291,0;1.7328,-.0038,0;7.4341,5.3787,0;7.1544,2.7935,0;8.93,5.218,0;8.6501,2.6306,0;-1.3001,.2469,0;-1.3012,1.7514,0;4.4898,3.0968,0;13.5318,3.4113,0;12.6494,2.1991,0;12.929,4.7843,0;11.4333,4.9472,0;-1.9821,-1.567,0;-1.4821,-2.433,0;-2.1651,-2.25,0;1.0197,6.628,0;1.6898,7.3703,0;.9836,7.3342,0;6.0008,3.7231,0;6.1084,4.7173,0;10.0955,4.286,0;9.9879,3.2918,0;1.4863,2.4339,0;1.9837,1.5664,0;2.5044,5.2879,0;3.1744,6.0302,0;-.616,-1.933,0;-1.116,-1.067,0;3.0348,2.2463,0;
Duplicates	CHEMBL5189174
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189174.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189174.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189174.sdf