CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193226 (2535702)

Formula C₃₀H₂₉FN₈O₄

MW 584.61

InChIKey LMUWUEFLGNSCHX-ULAHHYETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.24

logP 4.9022

PSA 150.47

MR 161.887

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.05599

PM7_Total_Energy_ev -7210.56537

PM7_Electronic_Energy_ev -65775.02187

PM7_Dipole_Debye 6.17428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -1.237

PM7_COSMO_Area_square_ang 583.25

PM7_COSMO_Volue_cubic_ang 662.2

PM7_Electron_Affinity_ev 1.237

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 3.348626732932252

OPENEYE_Name 6-[(5-fluoro-2-pyridyl)amino]-4-[2-methoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]anilino]-~{N}-methyl-pyridazine-3-carboxamide

SMILES c1cc(c(c(c1)Nc2cc(nnc2C(=O)NC)Nc3ccc(cn3)F)OC)C(=O)Nc4ccc(cc4)C(=O)N5CCCC5

Canonical_SMILES COc1c(cccc1C(=O)Nc1ccc(cc1)C(=O)N1CCCC1)Nc1cc(nnc1C(=O)NC)Nc1ccc(cn1)F

InChI 1/C30H29FN8O4/c1-32-29(41)26-23(16-25(37-38-26)36-24-13-10-19(31)17-33-24)35-22-7-5-6-21(27(22)43-2)28(40)34-20-11-8-18(9-12-20)30(42)39-14-3-4-15-39/h5-13,16-17H,3-4,14-15H2,1-2H3,(H,32,41)(H,34,40)(H2,33,35,36,37)/f/h32,34-36H

InChI_3D 1S/C30H29FN8O4/c1-32-29(41)26-23(16-25(37-38-26)36-24-13-10-19(31)17-33-24)35-22-7-5-6-21(27(22)43-2)28(40)34-20-11-8-18(9-12-20)30(42)39-14-3-4-15-39/h5-13,16-17H,3-4,14-15H2,1-2H3,(H,32,41)(H,34,40)(H2,33,35,36,37)

AuxInfo 1/1/N:29,30,25,26,1,2,5,3,4,8,6,7,9,27,28,10,11,12,18,14,13,15,16,20,21,19,17,23,24,22,43,38,31,36,35,37,33,32,34,40,41,39,42/E:(3,4)(8,9)(11,12)(14,15)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;;s3d4;s2;s6d7;d5;d10;d13s15;s8d11;s16;s9;s10;s12;s13;s19;;s25;s25;s26;;;s11d20;d19;d21s32;s22s27s28;s15s16;s14s23;s20s21;s24s29;d22;d23;d24;s17s30;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s35;s36;s37;s38;/rC:-4.9784,5.6227,0;-5.8415,6.1277,0;-10.1777,7.653,0;-9.3015,9.1505,0;-4.9783,4.6226,0;-9.3101,7.1454,0;-8.4339,8.6428,0;;-.8675,.4975,0;-3.47,2.0001,0;.8675,1.5027,0;-10.169,8.653,0;-6.7135,5.6276,0;-8.4338,7.6377,0;-5.8503,4.1226,0;-4.3346,1.4976,0;-6.7223,4.6225,0;.8675,.4975,0;-4.3373,.4977,0;-.8675,1.5027,0;-2.5995,1.4976,0;-11.6794,9.5369,0;-7.5766,6.1327,0;-5.204,-.0012,0;-12.1677,12.0816,0;-11.1662,12.0773,0;-12.4783,11.1311,0;-10.8585,11.1242,0;-6.9361,.0011,0;-7.5927,3.125,0;0,2.0104,0;-3.4669,-.0048,0;-2.5937,.4927,0;-11.6735,10.5369,0;-5.8502,2.3726,0;-7.5707,7.1326,0;-1.735,2.0001,0;-6.0694,.4999,0;-12.5483,9.0419,0;-8.4455,5.6377,0;-5.2053,-1.0012,0;-7.5898,4.125,0;1.7328,-.0038,0;-4.5446,5.8714,0;-5.8393,6.6277,0;-10.6125,7.4062,0;-9.2993,9.6505,0;-4.5457,4.372,0;-9.3145,6.6454,0;-8.0001,8.8916,0;0,-.5,0;-1.3001,.2469,0;-3.4707,2.5001,0;1.3012,1.7514,0;-12.1137,12.5787,0;-12.6565,12.1868,0;-10.6768,12.1799,0;-11.2167,12.5747,0;-12.9343,11.3362,0;-12.7308,10.6996,0;-10.6099,10.6903,0;-10.4012,11.3263,0;-7.1855,.4344,0;-6.6866,-.4323,0;-7.3694,-.2483,0;-7.0927,3.1236,0;-7.5941,2.625,0;-8.0927,3.1265,0;-6.2832,2.1225,0;-7.1363,7.3801,0;-1.7365,2.5001,0;-6.0687,.9999,0;

Duplicates CHEMBL5193226;CHEMBL5222424

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193226.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193226.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193226.sdf

Formula	C₃₀H₂₉FN₈O₄
MW	584.61
InChIKey	LMUWUEFLGNSCHX-ULAHHYETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.24
logP	4.9022
PSA	150.47
MR	161.887
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.05599
PM7_Total_Energy_ev	-7210.56537
PM7_Electronic_Energy_ev	-65775.02187
PM7_Dipole_Debye	6.17428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-1.237
PM7_COSMO_Area_square_ang	583.25
PM7_COSMO_Volue_cubic_ang	662.2
PM7_Electron_Affinity_ev	1.237
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	3.348626732932252
OPENEYE_Name	6-[(5-fluoro-2-pyridyl)amino]-4-[2-methoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]anilino]-~{N}-methyl-pyridazine-3-carboxamide
SMILES	c1cc(c(c(c1)Nc2cc(nnc2C(=O)NC)Nc3ccc(cn3)F)OC)C(=O)Nc4ccc(cc4)C(=O)N5CCCC5
Canonical_SMILES	COc1c(cccc1C(=O)Nc1ccc(cc1)C(=O)N1CCCC1)Nc1cc(nnc1C(=O)NC)Nc1ccc(cn1)F
InChI	1/C30H29FN8O4/c1-32-29(41)26-23(16-25(37-38-26)36-24-13-10-19(31)17-33-24)35-22-7-5-6-21(27(22)43-2)28(40)34-20-11-8-18(9-12-20)30(42)39-14-3-4-15-39/h5-13,16-17H,3-4,14-15H2,1-2H3,(H,32,41)(H,34,40)(H2,33,35,36,37)/f/h32,34-36H
InChI_3D	1S/C30H29FN8O4/c1-32-29(41)26-23(16-25(37-38-26)36-24-13-10-19(31)17-33-24)35-22-7-5-6-21(27(22)43-2)28(40)34-20-11-8-18(9-12-20)30(42)39-14-3-4-15-39/h5-13,16-17H,3-4,14-15H2,1-2H3,(H,32,41)(H,34,40)(H2,33,35,36,37)
AuxInfo	1/1/N:29,30,25,26,1,2,5,3,4,8,6,7,9,27,28,10,11,12,18,14,13,15,16,20,21,19,17,23,24,22,43,38,31,36,35,37,33,32,34,40,41,39,42/E:(3,4)(8,9)(11,12)(14,15)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;;s3d4;s2;s6d7;d5;d10;d13s15;s8d11;s16;s9;s10;s12;s13;s19;;s25;s25;s26;;;s11d20;d19;d21s32;s22s27s28;s15s16;s14s23;s20s21;s24s29;d22;d23;d24;s17s30;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s35;s36;s37;s38;/rC:-4.9784,5.6227,0;-5.8415,6.1277,0;-10.1777,7.653,0;-9.3015,9.1505,0;-4.9783,4.6226,0;-9.3101,7.1454,0;-8.4339,8.6428,0;;-.8675,.4975,0;-3.47,2.0001,0;.8675,1.5027,0;-10.169,8.653,0;-6.7135,5.6276,0;-8.4338,7.6377,0;-5.8503,4.1226,0;-4.3346,1.4976,0;-6.7223,4.6225,0;.8675,.4975,0;-4.3373,.4977,0;-.8675,1.5027,0;-2.5995,1.4976,0;-11.6794,9.5369,0;-7.5766,6.1327,0;-5.204,-.0012,0;-12.1677,12.0816,0;-11.1662,12.0773,0;-12.4783,11.1311,0;-10.8585,11.1242,0;-6.9361,.0011,0;-7.5927,3.125,0;0,2.0104,0;-3.4669,-.0048,0;-2.5937,.4927,0;-11.6735,10.5369,0;-5.8502,2.3726,0;-7.5707,7.1326,0;-1.735,2.0001,0;-6.0694,.4999,0;-12.5483,9.0419,0;-8.4455,5.6377,0;-5.2053,-1.0012,0;-7.5898,4.125,0;1.7328,-.0038,0;-4.5446,5.8714,0;-5.8393,6.6277,0;-10.6125,7.4062,0;-9.2993,9.6505,0;-4.5457,4.372,0;-9.3145,6.6454,0;-8.0001,8.8916,0;0,-.5,0;-1.3001,.2469,0;-3.4707,2.5001,0;1.3012,1.7514,0;-12.1137,12.5787,0;-12.6565,12.1868,0;-10.6768,12.1799,0;-11.2167,12.5747,0;-12.9343,11.3362,0;-12.7308,10.6996,0;-10.6099,10.6903,0;-10.4012,11.3263,0;-7.1855,.4344,0;-6.6866,-.4323,0;-7.3694,-.2483,0;-7.0927,3.1236,0;-7.5941,2.625,0;-8.0927,3.1265,0;-6.2832,2.1225,0;-7.1363,7.3801,0;-1.7365,2.5001,0;-6.0687,.9999,0;
Duplicates	CHEMBL5193226;CHEMBL5222424
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193226.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193226.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193226.sdf