CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199040 (2541985)

Formula C₃₅H₃₈FN₃O₃

MW 567.7

InChIKey QIDNDIDTEBUEPU-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.4

logP 7.50868

PSA 73.64

MR 166.984

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.33983

PM7_Total_Energy_ev -6721.43983

PM7_Electronic_Energy_ev -69538.39606

PM7_Dipole_Debye 6.28153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.053

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 561.92

PM7_COSMO_Volue_cubic_ang 715.99

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 8.053

PM7_Energy_Gap_ev 7.264

PM7_Global_Hardness_ev 3.632

PM7_Global_Softness_ev 0.2753303964757709

PM7_Chemical_Potential_ev -4.421

PM7_Electronigativity_ev 4.421

PM7_Back_Donation_Energy_ev -0.908

PM7_Electrophilicity_ev 2.6906994768722465

OPENEYE_Name isopropyl (~{E})-3-[5-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]-2-fluoro-phenyl]prop-2-enoate

SMILES C(#N)c1cc(ccc1c2ccc(cc2)N(C)C)CN(c3ccc(c(c3)C=CC(=O)OC(C)C)F)C(=O)C4CCCCC4

Canonical_SMILES N#Cc1cc(ccc1c1ccc(cc1)N(C)C)CN(C(=O)C1CCCCC1)c1ccc(c(c1)/C=C/C(=O)OC(C)C)F

InChI 1/C35H38FN3O3/c1-24(2)42-34(40)19-13-28-21-31(16-18-33(28)36)39(35(41)27-8-6-5-7-9-27)23-25-10-17-32(29(20-25)22-37)26-11-14-30(15-12-26)38(3)4/h10-21,24,27H,5-9,23H2,1-4H3

InChI_3D 1S/C35H38FN3O3/c1-24(2)42-34(40)19-13-28-21-31(16-18-33(28)36)39(35(41)27-8-6-5-7-9-27)23-25-10-17-32(29(20-25)22-37)26-11-14-30(15-12-26)38(3)4/h10-21,24,27H,5-9,23H2,1-4H3/b19-13+

AuxInfo 1/0/N:30,31,32,33,24,25,26,27,28,5,3,4,20,6,7,8,2,9,21,10,11,1,34,35,16,13,29,15,12,17,18,14,19,22,23,42,36,38,37,39,40,41/E:(1,2)(3,4)(6,7)(8,9)(11,12)(14,15)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;d8;;;s1s10;s3d4;s2d12s13;s11;s5d10;s6d7;s8d11;s9d15;s15;w20;s21;;;s24;s24;s25;s26;s23s27s28;;;;;s16;s30s31;t1;s18s23s34;s17s32s33;d22;d23;s22s35;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;/rC:1.7328,-.0038,0;-.8675,.4975,0;-.8675,-1.4975,0;.8675,-1.4975,0;-.8675,1.5027,0;-.8675,-2.5027,0;.8675,-2.5027,0;1.7306,4.0079,0;2.6012,4.5105,0;.8675,1.5027,0;.8631,5.5104,0;.8675,.4975,0;0,-1,0;;1.7337,6.013,0;0,2.0104,0;0,-3.0104,0;.866,4.5104,0;2.6071,5.5156,0;1.7307,7.013,0;.8632,7.5105,0;.8603,8.5105,0;-.866,4.5104,0;-4.3607,3.9884,0;-3.7186,4.7551,0;-4.0233,3.047,0;-2.7291,4.5786,0;-3.0337,2.8705,0;-2.3816,3.6354,0;.9898,10.0108,0;-1.0102,10.0049,0;-.866,-4.5104,0;.866,-4.5104,0;0,3.0104,0;-.0102,10.0079,0;2.5981,-.505,0;0,4.0104,0;0,-4.0104,0;1.7248,9.013,0;-.866,5.5104,0;-.0072,9.0079,0;3.4731,6.0156,0;-1.3001,.2469,0;-1.3001,-1.2469,0;1.3001,-1.2469,0;-1.3012,1.7514,0;-1.3012,-2.7514,0;1.3012,-2.7514,0;1.7299,3.5079,0;3.0334,4.2592,0;1.3012,1.7514,0;.4297,5.7598,0;2.163,7.2643,0;.4309,7.2592,0;-4.7945,3.7397,0;-4.6817,4.3717,0;-4.1517,5.0051,0;-3.5472,5.2247,0;-4.0248,2.547,0;-4.516,2.9621,0;-2.7291,5.0786,0;-2.2368,4.6664,0;-2.6022,2.618,0;-3.2066,2.4014,0;-2.0617,3.2511,0;.9883,10.5108,0;.9913,9.5109,0;1.4898,10.0123,0;-1.0087,9.5049,0;-1.0117,10.5049,0;-1.5102,10.0035,0;-1.116,-4.0774,0;-.616,-4.9434,0;-1.299,-4.7604,0;.616,-4.9434,0;1.116,-4.0774,0;1.299,-4.7604,0;-.5,3.0104,0;.5,3.0104,0;-.0117,10.5079,0;

Duplicates CHEMBL5199040

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199040.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199040.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199040.sdf

Formula	C₃₅H₃₈FN₃O₃
MW	567.7
InChIKey	QIDNDIDTEBUEPU-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.4
logP	7.50868
PSA	73.64
MR	166.984
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.33983
PM7_Total_Energy_ev	-6721.43983
PM7_Electronic_Energy_ev	-69538.39606
PM7_Dipole_Debye	6.28153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.053
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	561.92
PM7_COSMO_Volue_cubic_ang	715.99
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	8.053
PM7_Energy_Gap_ev	7.264
PM7_Global_Hardness_ev	3.632
PM7_Global_Softness_ev	0.2753303964757709
PM7_Chemical_Potential_ev	-4.421
PM7_Electronigativity_ev	4.421
PM7_Back_Donation_Energy_ev	-0.908
PM7_Electrophilicity_ev	2.6906994768722465
OPENEYE_Name	isopropyl (~{E})-3-[5-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]-2-fluoro-phenyl]prop-2-enoate
SMILES	C(#N)c1cc(ccc1c2ccc(cc2)N(C)C)CN(c3ccc(c(c3)C=CC(=O)OC(C)C)F)C(=O)C4CCCCC4
Canonical_SMILES	N#Cc1cc(ccc1c1ccc(cc1)N(C)C)CN(C(=O)C1CCCCC1)c1ccc(c(c1)/C=C/C(=O)OC(C)C)F
InChI	1/C35H38FN3O3/c1-24(2)42-34(40)19-13-28-21-31(16-18-33(28)36)39(35(41)27-8-6-5-7-9-27)23-25-10-17-32(29(20-25)22-37)26-11-14-30(15-12-26)38(3)4/h10-21,24,27H,5-9,23H2,1-4H3
InChI_3D	1S/C35H38FN3O3/c1-24(2)42-34(40)19-13-28-21-31(16-18-33(28)36)39(35(41)27-8-6-5-7-9-27)23-25-10-17-32(29(20-25)22-37)26-11-14-30(15-12-26)38(3)4/h10-21,24,27H,5-9,23H2,1-4H3/b19-13+
AuxInfo	1/0/N:30,31,32,33,24,25,26,27,28,5,3,4,20,6,7,8,2,9,21,10,11,1,34,35,16,13,29,15,12,17,18,14,19,22,23,42,36,38,37,39,40,41/E:(1,2)(3,4)(6,7)(8,9)(11,12)(14,15)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;d8;;;s1s10;s3d4;s2d12s13;s11;s5d10;s6d7;s8d11;s9d15;s15;w20;s21;;;s24;s24;s25;s26;s23s27s28;;;;;s16;s30s31;t1;s18s23s34;s17s32s33;d22;d23;s22s35;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;/rC:1.7328,-.0038,0;-.8675,.4975,0;-.8675,-1.4975,0;.8675,-1.4975,0;-.8675,1.5027,0;-.8675,-2.5027,0;.8675,-2.5027,0;1.7306,4.0079,0;2.6012,4.5105,0;.8675,1.5027,0;.8631,5.5104,0;.8675,.4975,0;0,-1,0;;1.7337,6.013,0;0,2.0104,0;0,-3.0104,0;.866,4.5104,0;2.6071,5.5156,0;1.7307,7.013,0;.8632,7.5105,0;.8603,8.5105,0;-.866,4.5104,0;-4.3607,3.9884,0;-3.7186,4.7551,0;-4.0233,3.047,0;-2.7291,4.5786,0;-3.0337,2.8705,0;-2.3816,3.6354,0;.9898,10.0108,0;-1.0102,10.0049,0;-.866,-4.5104,0;.866,-4.5104,0;0,3.0104,0;-.0102,10.0079,0;2.5981,-.505,0;0,4.0104,0;0,-4.0104,0;1.7248,9.013,0;-.866,5.5104,0;-.0072,9.0079,0;3.4731,6.0156,0;-1.3001,.2469,0;-1.3001,-1.2469,0;1.3001,-1.2469,0;-1.3012,1.7514,0;-1.3012,-2.7514,0;1.3012,-2.7514,0;1.7299,3.5079,0;3.0334,4.2592,0;1.3012,1.7514,0;.4297,5.7598,0;2.163,7.2643,0;.4309,7.2592,0;-4.7945,3.7397,0;-4.6817,4.3717,0;-4.1517,5.0051,0;-3.5472,5.2247,0;-4.0248,2.547,0;-4.516,2.9621,0;-2.7291,5.0786,0;-2.2368,4.6664,0;-2.6022,2.618,0;-3.2066,2.4014,0;-2.0617,3.2511,0;.9883,10.5108,0;.9913,9.5109,0;1.4898,10.0123,0;-1.0087,9.5049,0;-1.0117,10.5049,0;-1.5102,10.0035,0;-1.116,-4.0774,0;-.616,-4.9434,0;-1.299,-4.7604,0;.616,-4.9434,0;1.116,-4.0774,0;1.299,-4.7604,0;-.5,3.0104,0;.5,3.0104,0;-.0117,10.5079,0;
Duplicates	CHEMBL5199040
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199040.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199040.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199040.sdf