CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185271 (2527037)

Formula C₂₇H₂₇FN₄O₄

MW 490.53

InChIKey NKTZDNHYVJSOOU-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.7564

PSA 87.38

MR 132.776

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.30027

PM7_Total_Energy_ev -6070.27187

PM7_Electronic_Energy_ev -55866.89127

PM7_Dipole_Debye 4.82227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 476.05

PM7_COSMO_Volue_cubic_ang 605.27

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 2.8985326627218937

OPENEYE_Name ~{N}-[(2-fluoro-5-methoxy-phenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

SMILES c1cc(ccc1Cn2cc(c(n2)COC)C(=O)NCc3cc(ccc3F)OC)Cn4ccccc4=O

Canonical_SMILES COCc1nn(cc1C(=O)NCc1cc(OC)ccc1F)Cc1ccc(cc1)Cn1ccccc1=O

InChI 1/C27H27FN4O4/c1-35-18-25-23(27(34)29-14-21-13-22(36-2)10-11-24(21)28)17-32(30-25)16-20-8-6-19(7-9-20)15-31-12-4-3-5-26(31)33/h3-13,17H,14-16,18H2,1-2H3,(H,29,34)/f/h29H

InChI_3D 1S/C27H27FN4O4/c1-35-18-25-23(27(34)29-14-21-13-22(36-2)10-11-24(21)28)17-32(30-25)16-20-8-6-19(7-9-20)15-31-12-4-3-5-26(31)33/h3-13,17H,14-16,18H2,1-2H3,(H,29,34)

AuxInfo 1/1/N:23,22,16,18,17,3,4,1,2,5,6,19,7,26,25,24,8,27,11,10,12,13,9,14,15,20,21,36,31,28,30,29,32,33,35,34/E:(6,7)(8,9)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d8;s1d2;s3d4;s7;s5d7;s6d12;s9;;d16;s16;d18;s17;s9;;;s10;s11;s12;s15;d15;s8s24s28;s19s20s25;s21s26;d20;d21;s13s22;s23s27;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-3.03,14.5311,0;-3.4414,13.6139,0;-1.447,13.8208,0;-.8097,8.6103,0;-.5015,9.5632,0;0,6.0208,0;0,4.0104,0;-1.8585,12.9037,0;-2.0348,14.6299,0;-2.8578,12.7956,0;.4984,9.562,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.0894,10.3722,0;-.6307,15.6439,0;2.2573,11.9923,0;0,7.0208,0;0,3.0104,0;-1.2706,12.0948,0;1.0847,10.3721,0;.8121,8.6121,0;0,8.0208,0;0,2.0104,0;-.6827,11.2858,0;-1.735,2.0001,0;-2.0839,10.2676,0;-1.6255,15.5422,0;1.671,11.1822,0;-3.2671,11.8832,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-3.3221,14.9368,0;-3.939,13.5646,0;-.9497,13.8724,0;-1.2852,8.4557,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.5798,15.1465,0;-.6815,16.1413,0;-.1332,15.6948,0;1.8523,12.2854,0;2.6624,11.6991,0;2.5505,12.3973,0;-.5,7.0208,0;.5,7.0208,0;.5,3.0104,0;-.5,3.0104,0;-1.6751,11.8008,0;-.8661,12.3887,0;.6797,10.6653,0;1.4897,10.0789,0;-.1855,11.3381,0;

Duplicates CHEMBL5185271

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185271.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185271.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185271.sdf

Formula	C₂₇H₂₇FN₄O₄
MW	490.53
InChIKey	NKTZDNHYVJSOOU-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.7564
PSA	87.38
MR	132.776
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.30027
PM7_Total_Energy_ev	-6070.27187
PM7_Electronic_Energy_ev	-55866.89127
PM7_Dipole_Debye	4.82227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	476.05
PM7_COSMO_Volue_cubic_ang	605.27
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	2.8985326627218937
OPENEYE_Name	~{N}-[(2-fluoro-5-methoxy-phenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILES	c1cc(ccc1Cn2cc(c(n2)COC)C(=O)NCc3cc(ccc3F)OC)Cn4ccccc4=O
Canonical_SMILES	COCc1nn(cc1C(=O)NCc1cc(OC)ccc1F)Cc1ccc(cc1)Cn1ccccc1=O
InChI	1/C27H27FN4O4/c1-35-18-25-23(27(34)29-14-21-13-22(36-2)10-11-24(21)28)17-32(30-25)16-20-8-6-19(7-9-20)15-31-12-4-3-5-26(31)33/h3-13,17H,14-16,18H2,1-2H3,(H,29,34)/f/h29H
InChI_3D	1S/C27H27FN4O4/c1-35-18-25-23(27(34)29-14-21-13-22(36-2)10-11-24(21)28)17-32(30-25)16-20-8-6-19(7-9-20)15-31-12-4-3-5-26(31)33/h3-13,17H,14-16,18H2,1-2H3,(H,29,34)
AuxInfo	1/1/N:23,22,16,18,17,3,4,1,2,5,6,19,7,26,25,24,8,27,11,10,12,13,9,14,15,20,21,36,31,28,30,29,32,33,35,34/E:(6,7)(8,9)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d8;s1d2;s3d4;s7;s5d7;s6d12;s9;;d16;s16;d18;s17;s9;;;s10;s11;s12;s15;d15;s8s24s28;s19s20s25;s21s26;d20;d21;s13s22;s23s27;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-3.03,14.5311,0;-3.4414,13.6139,0;-1.447,13.8208,0;-.8097,8.6103,0;-.5015,9.5632,0;0,6.0208,0;0,4.0104,0;-1.8585,12.9037,0;-2.0348,14.6299,0;-2.8578,12.7956,0;.4984,9.562,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.0894,10.3722,0;-.6307,15.6439,0;2.2573,11.9923,0;0,7.0208,0;0,3.0104,0;-1.2706,12.0948,0;1.0847,10.3721,0;.8121,8.6121,0;0,8.0208,0;0,2.0104,0;-.6827,11.2858,0;-1.735,2.0001,0;-2.0839,10.2676,0;-1.6255,15.5422,0;1.671,11.1822,0;-3.2671,11.8832,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-3.3221,14.9368,0;-3.939,13.5646,0;-.9497,13.8724,0;-1.2852,8.4557,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.5798,15.1465,0;-.6815,16.1413,0;-.1332,15.6948,0;1.8523,12.2854,0;2.6624,11.6991,0;2.5505,12.3973,0;-.5,7.0208,0;.5,7.0208,0;.5,3.0104,0;-.5,3.0104,0;-1.6751,11.8008,0;-.8661,12.3887,0;.6797,10.6653,0;1.4897,10.0789,0;-.1855,11.3381,0;
Duplicates	CHEMBL5185271
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185271.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185271.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185271.sdf