CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189501 (2531584)

Formula C₃₃H₃₄FN₃O₃

MW 539.65

InChIKey QNXVRIZQJHVFCA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 10

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 7.47

logP 6.73008

PSA 73.64

MR 157.37

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.83447

PM7_Total_Energy_ev -6421.36269

PM7_Electronic_Energy_ev -62929.01828

PM7_Dipole_Debye 8.16888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.884

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 554.84

PM7_COSMO_Volue_cubic_ang 662.08

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 7.884

PM7_Energy_Gap_ev 6.711

PM7_Global_Hardness_ev 3.3555

PM7_Global_Softness_ev 0.29801817910892564

PM7_Chemical_Potential_ev -4.5285

PM7_Electronigativity_ev 4.5285

PM7_Back_Donation_Energy_ev -0.838875

PM7_Electrophilicity_ev 3.0557759275815823

OPENEYE_Name methyl (~{E})-3-[3-[[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(c3cccc(c3F)C=CC(=O)OC)C(=O)C4CCCCC4

Canonical_SMILES COC(=O)/C=C/c1cccc(c1F)N(C(=O)C1CCCCC1)Cc1ccc(c(c1)C#N)c1ccc(cc1)N(C)C

InChI 1/C33H34FN3O3/c1-36(2)28-16-13-24(14-17-28)29-18-12-23(20-27(29)21-35)22-37(33(39)26-8-5-4-6-9-26)30-11-7-10-25(32(30)34)15-19-31(38)40-3/h7,10-20,26H,4-6,8-9,22H2,1-3H3

InChI_3D 1S/C33H34FN3O3/c1-36(2)28-16-13-24(14-17-28)29-18-12-23(20-27(29)21-35)22-37(33(39)26-8-5-4-6-9-26)30-11-7-10-25(32(30)34)15-19-31(38)40-3/h7,10-20,26H,4-6,8-9,22H2,1-3H3/b19-15+

AuxInfo 1/0/N:30,31,32,24,25,26,2,27,28,6,8,7,4,5,20,9,10,3,21,11,1,33,16,13,15,29,12,17,14,18,22,19,23,40,34,36,35,37,38,39/E:(1,2)(5,6)(8,9)(13,14)(16,17)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;d3;s2;d4;s5;;s1s11;s4d5;s3d12s13;s6;s7d11;s9d10;d8;d15s18;s15;w20;s21;;;s24;s24;s25;s26;s23s27s28;;;;s16;t1;s18s23s33;s17s30s31;d22;d23;s22s32;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;/rC:4.3346,-1.5153,0;;5.208,.9847,0;6.0609,-1.5179,0;6.9328,-.0179,0;-.8675,.4975,0;4.339,1.4899,0;.8675,.4975,0;6.9299,-2.023,0;7.8018,-.523,0;3.4671,-.0101,0;4.3361,-.5153,0;6.0667,-.5178,0;5.2022,-.0153,0;-.8675,1.5027,0;3.4641,.995,0;7.8048,-1.5282,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;1.7379,3.0001,0;3.9455,5.7591,0;2.96,5.5893,0;4.5898,4.9943,0;2.6153,4.6451,0;4.2451,4.0501,0;3.2561,3.8707,0;8.6664,-3.0307,0;9.5368,-1.5333,0;-5.1991,1.9899,0;2.5995,1.4976,0;4.3331,-2.5153,0;1.735,2.0001,0;8.6693,-2.0307,0;-3.47,2.995,0;.8734,3.5027,0;-4.3316,1.4925,0;0,3.0104,0;0,-.5,0;5.6421,1.2328,0;5.6268,-1.766,0;6.9335,.4821,0;-1.3001,.2469,0;4.3419,1.9899,0;1.3001,.2469,0;6.927,-2.523,0;8.2349,-.273,0;3.034,-.2601,0;-1.7365,2.5001,0;-2.5981,.9976,0;4.3785,6.0091,0;3.7754,6.2293,0;2.9615,6.0893,0;2.4678,5.6771,0;5.0228,4.7443,0;4.9108,5.3776,0;2.183,4.8964,0;2.292,4.2636,0;4.2465,3.5501,0;4.7376,3.9637,0;3.4275,3.401,0;8.1664,-3.0293,0;9.1664,-3.0322,0;8.6649,-3.5307,0;9.7856,-1.967,0;9.2881,-1.0995,0;9.9706,-1.2846,0;-5.4478,1.5562,0;-4.9504,2.4237,0;-5.6328,2.2386,0;2.8508,1.9299,0;2.3483,1.0653,0;

Duplicates CHEMBL5189501

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189501.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189501.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189501.sdf

Formula	C₃₃H₃₄FN₃O₃
MW	539.65
InChIKey	QNXVRIZQJHVFCA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	10
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	7.47
logP	6.73008
PSA	73.64
MR	157.37
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.83447
PM7_Total_Energy_ev	-6421.36269
PM7_Electronic_Energy_ev	-62929.01828
PM7_Dipole_Debye	8.16888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.884
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	554.84
PM7_COSMO_Volue_cubic_ang	662.08
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	7.884
PM7_Energy_Gap_ev	6.711
PM7_Global_Hardness_ev	3.3555
PM7_Global_Softness_ev	0.29801817910892564
PM7_Chemical_Potential_ev	-4.5285
PM7_Electronigativity_ev	4.5285
PM7_Back_Donation_Energy_ev	-0.838875
PM7_Electrophilicity_ev	3.0557759275815823
OPENEYE_Name	methyl (~{E})-3-[3-[[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(c3cccc(c3F)C=CC(=O)OC)C(=O)C4CCCCC4
Canonical_SMILES	COC(=O)/C=C/c1cccc(c1F)N(C(=O)C1CCCCC1)Cc1ccc(c(c1)C#N)c1ccc(cc1)N(C)C
InChI	1/C33H34FN3O3/c1-36(2)28-16-13-24(14-17-28)29-18-12-23(20-27(29)21-35)22-37(33(39)26-8-5-4-6-9-26)30-11-7-10-25(32(30)34)15-19-31(38)40-3/h7,10-20,26H,4-6,8-9,22H2,1-3H3
InChI_3D	1S/C33H34FN3O3/c1-36(2)28-16-13-24(14-17-28)29-18-12-23(20-27(29)21-35)22-37(33(39)26-8-5-4-6-9-26)30-11-7-10-25(32(30)34)15-19-31(38)40-3/h7,10-20,26H,4-6,8-9,22H2,1-3H3/b19-15+
AuxInfo	1/0/N:30,31,32,24,25,26,2,27,28,6,8,7,4,5,20,9,10,3,21,11,1,33,16,13,15,29,12,17,14,18,22,19,23,40,34,36,35,37,38,39/E:(1,2)(5,6)(8,9)(13,14)(16,17)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;d3;s2;d4;s5;;s1s11;s4d5;s3d12s13;s6;s7d11;s9d10;d8;d15s18;s15;w20;s21;;;s24;s24;s25;s26;s23s27s28;;;;s16;t1;s18s23s33;s17s30s31;d22;d23;s22s32;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;/rC:4.3346,-1.5153,0;;5.208,.9847,0;6.0609,-1.5179,0;6.9328,-.0179,0;-.8675,.4975,0;4.339,1.4899,0;.8675,.4975,0;6.9299,-2.023,0;7.8018,-.523,0;3.4671,-.0101,0;4.3361,-.5153,0;6.0667,-.5178,0;5.2022,-.0153,0;-.8675,1.5027,0;3.4641,.995,0;7.8048,-1.5282,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;1.7379,3.0001,0;3.9455,5.7591,0;2.96,5.5893,0;4.5898,4.9943,0;2.6153,4.6451,0;4.2451,4.0501,0;3.2561,3.8707,0;8.6664,-3.0307,0;9.5368,-1.5333,0;-5.1991,1.9899,0;2.5995,1.4976,0;4.3331,-2.5153,0;1.735,2.0001,0;8.6693,-2.0307,0;-3.47,2.995,0;.8734,3.5027,0;-4.3316,1.4925,0;0,3.0104,0;0,-.5,0;5.6421,1.2328,0;5.6268,-1.766,0;6.9335,.4821,0;-1.3001,.2469,0;4.3419,1.9899,0;1.3001,.2469,0;6.927,-2.523,0;8.2349,-.273,0;3.034,-.2601,0;-1.7365,2.5001,0;-2.5981,.9976,0;4.3785,6.0091,0;3.7754,6.2293,0;2.9615,6.0893,0;2.4678,5.6771,0;5.0228,4.7443,0;4.9108,5.3776,0;2.183,4.8964,0;2.292,4.2636,0;4.2465,3.5501,0;4.7376,3.9637,0;3.4275,3.401,0;8.1664,-3.0293,0;9.1664,-3.0322,0;8.6649,-3.5307,0;9.7856,-1.967,0;9.2881,-1.0995,0;9.9706,-1.2846,0;-5.4478,1.5562,0;-4.9504,2.4237,0;-5.6328,2.2386,0;2.8508,1.9299,0;2.3483,1.0653,0;
Duplicates	CHEMBL5189501
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189501.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189501.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189501.sdf