CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191190 (2533484)

Formula C₃₀H₃₃FN₄O₄

MW 532.62

InChIKey QBWSRBFJMHHDCE-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 12

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 1

XLogP3 0

XLogP 4.41

logP 4.8798

PSA 87.38

MR 147.356

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.46953

PM7_Total_Energy_ev -6519.99299

PM7_Electronic_Energy_ev -65793.95949

PM7_Dipole_Debye 4.79025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 499.83

PM7_COSMO_Volue_cubic_ang 690.27

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.512

PM7_Global_Hardness_ev 4.256

PM7_Global_Softness_ev 0.2349624060150376

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -1.064

PM7_Electrophilicity_ev 2.7862899436090225

OPENEYE_Name ~{N}-[(6-fluoro-2-isopropyl-3-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)NCc3c(c(ccc3F)OC)C(C)C)Cn4ccccc4=O

Canonical_SMILES COCc1nn(cc1C(=O)NCc1c(F)ccc(c1C(C)C)OC)Cc1ccc(cc1)Cn1ccccc1=O

InChI 1/C30H33FN4O4/c1-20(2)29-23(25(31)12-13-27(29)39-4)15-32-30(37)24-18-35(33-26(24)19-38-3)17-22-10-8-21(9-11-22)16-34-14-6-5-7-28(34)36/h5-14,18,20H,15-17,19H2,1-4H3,(H,32,37)/f/h32H

InChI_3D 1S/C30H33FN4O4/c1-20(2)29-23(25(31)12-13-27(29)39-4)15-32-30(37)24-18-35(33-26(24)19-38-3)17-22-10-8-21(9-11-22)16-34-14-6-5-7-28(34)36/h5-14,18,20H,15-17,19H2,1-4H3,(H,32,37)

AuxInfo 1/1/N:22,23,25,24,16,18,17,3,4,1,2,6,5,19,28,27,26,7,29,30,10,9,12,8,14,15,13,20,11,21,39,34,31,33,32,35,36,38,37/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;s1d2;s3d4;;s11;s5d11;s6d12;s8;;d16;s16;d18;s17;s8;;;;;s9;s10;s12;s15;s11s22s23;d15;s7s26s31;s19s20s27;s21s28;d20;d21;s13s24;s25s29;s14;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;/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;.8097,8.6103,0;.5015,9.5632,0;0,6.0208,0;0,4.0104,0;1.447,13.8208,0;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;-.1906,14.996,0;-1.2883,14.1044,0;2.2109,16.3529,0;-2.2573,11.9923,0;0,7.0208,0;0,3.0104,0;1.2706,12.0948,0;-1.0847,10.3721,0;-.2937,14.0013,0;-.8121,8.6121,0;0,8.0208,0;0,2.0104,0;.6828,11.2858,0;-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;-1.3001,5.7739,0;1.3002,5.7739,0;-1.3012,4.2694,0;1.3012,4.2694,0;3.3221,14.9368,0;3.939,13.5646,0;1.2852,8.4557,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.6879,15.0475,0;.3068,14.9444,0;-.139,15.4933,0;-1.3399,13.6071,0;-1.2368,14.6018,0;-1.7857,14.156,0;2.6163,16.0602,0;1.8056,16.6457,0;2.5037,16.7583,0;-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;-.3452,13.504,0;.1855,11.3381,0;

Duplicates CHEMBL5191190

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191190.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191190.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191190.sdf

Formula	C₃₀H₃₃FN₄O₄
MW	532.62
InChIKey	QBWSRBFJMHHDCE-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	12
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	1
XLogP3	0
XLogP	4.41
logP	4.8798
PSA	87.38
MR	147.356
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.46953
PM7_Total_Energy_ev	-6519.99299
PM7_Electronic_Energy_ev	-65793.95949
PM7_Dipole_Debye	4.79025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	499.83
PM7_COSMO_Volue_cubic_ang	690.27
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.512
PM7_Global_Hardness_ev	4.256
PM7_Global_Softness_ev	0.2349624060150376
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-1.064
PM7_Electrophilicity_ev	2.7862899436090225
OPENEYE_Name	~{N}-[(6-fluoro-2-isopropyl-3-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)NCc3c(c(ccc3F)OC)C(C)C)Cn4ccccc4=O
Canonical_SMILES	COCc1nn(cc1C(=O)NCc1c(F)ccc(c1C(C)C)OC)Cc1ccc(cc1)Cn1ccccc1=O
InChI	1/C30H33FN4O4/c1-20(2)29-23(25(31)12-13-27(29)39-4)15-32-30(37)24-18-35(33-26(24)19-38-3)17-22-10-8-21(9-11-22)16-34-14-6-5-7-28(34)36/h5-14,18,20H,15-17,19H2,1-4H3,(H,32,37)/f/h32H
InChI_3D	1S/C30H33FN4O4/c1-20(2)29-23(25(31)12-13-27(29)39-4)15-32-30(37)24-18-35(33-26(24)19-38-3)17-22-10-8-21(9-11-22)16-34-14-6-5-7-28(34)36/h5-14,18,20H,15-17,19H2,1-4H3,(H,32,37)
AuxInfo	1/1/N:22,23,25,24,16,18,17,3,4,1,2,6,5,19,28,27,26,7,29,30,10,9,12,8,14,15,13,20,11,21,39,34,31,33,32,35,36,38,37/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;s1d2;s3d4;;s11;s5d11;s6d12;s8;;d16;s16;d18;s17;s8;;;;;s9;s10;s12;s15;s11s22s23;d15;s7s26s31;s19s20s27;s21s28;d20;d21;s13s24;s25s29;s14;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;/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;.8097,8.6103,0;.5015,9.5632,0;0,6.0208,0;0,4.0104,0;1.447,13.8208,0;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;-.1906,14.996,0;-1.2883,14.1044,0;2.2109,16.3529,0;-2.2573,11.9923,0;0,7.0208,0;0,3.0104,0;1.2706,12.0948,0;-1.0847,10.3721,0;-.2937,14.0013,0;-.8121,8.6121,0;0,8.0208,0;0,2.0104,0;.6828,11.2858,0;-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;-1.3001,5.7739,0;1.3002,5.7739,0;-1.3012,4.2694,0;1.3012,4.2694,0;3.3221,14.9368,0;3.939,13.5646,0;1.2852,8.4557,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.6879,15.0475,0;.3068,14.9444,0;-.139,15.4933,0;-1.3399,13.6071,0;-1.2368,14.6018,0;-1.7857,14.156,0;2.6163,16.0602,0;1.8056,16.6457,0;2.5037,16.7583,0;-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;-.3452,13.504,0;.1855,11.3381,0;
Duplicates	CHEMBL5191190
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191190.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191190.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191190.sdf