CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192609 (2535013)

Formula C₃₃H₃₄FN₃O₃

MW 539.65

InChIKey IHQUOZAVCIAOKX-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 -68.59818

PM7_Total_Energy_ev -6421.41055

PM7_Electronic_Energy_ev -62788.22316

PM7_Dipole_Debye 5.69484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.313

PM7_LUMO_Energy_ev -0.663

PM7_COSMO_Area_square_ang 554.04

PM7_COSMO_Volue_cubic_ang 667.35

PM7_Electron_Affinity_ev 0.663

PM7_Ionization_Energy_ev 8.313

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -4.488

PM7_Electronigativity_ev 4.488

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 2.63296

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

SMILES C(#N)c1cc(ccc1c2ccc(cc2F)N(C)C)CN(c3cccc(c3)C=CC(=O)OC)C(=O)C4CCCCC4

Canonical_SMILES COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)Cc1ccc(c(c1)C#N)c1ccc(cc1F)N(C)C

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

InChI_3D 1S/C33H34FN3O3/c1-36(2)27-14-16-30(31(34)20-27)29-15-12-24(18-26(29)21-35)22-37(33(39)25-9-5-4-6-10-25)28-11-7-8-23(19-28)13-17-32(38)40-3/h7-8,11-20,25H,4-6,9-10,22H2,1-3H3/b17-13+

AuxInfo 1/0/N:30,31,32,24,25,26,2,5,27,28,7,6,20,8,3,4,21,9,10,11,1,33,15,16,29,12,18,17,13,14,19,22,23,40,34,36,35,37,38,39/E:(1,2)(5,6)(9,10)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s2;d4;;;;s1s9;s3d12;s4s13;s5d10;s6d9;d7s10;s8d11;s11d14;s15;w20;s21;;;s24;s24;s25;s26;s23s27s28;;;;s16;t1;s17s23s33;s18s30s31;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:4.3428,3.5168,0;-.8675,.4975,0;2.6085,5.5181,0;4.3362,6.5208,0;;1.738,5.0155,0;-.8675,1.5027,0;5.2022,7.0209,0;2.6055,3.513,0;.8675,1.5027,0;6.0741,5.5207,0;3.476,4.0156,0;3.4731,5.0156,0;4.3391,5.5156,0;.8675,.4975,0;1.7321,4.0104,0;0,2.0104,0;6.0712,6.5259,0;5.2081,5.0105,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;-.866,3.5104,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;-1.8566,5.0898,0;-.5297,6.2076,0;-.866,5.2604,0;7.8032,6.5335,0;6.9306,8.0297,0;4.3287,-1.5075,0;.866,3.5104,0;5.2095,3.0181,0;0,3.0104,0;6.935,7.0297,0;2.5952,-2.505,0;-1.7321,3.0104,0;3.4634,-1.0063,0;5.2111,4.0105,0;-1.3001,.2469,0;2.6092,6.0181,0;3.9028,6.7701,0;0,-.5,0;1.3057,5.2668,0;-1.3012,1.7514,0;5.2007,7.5209,0;2.607,3.013,0;1.3012,1.7514,0;6.5086,5.2733,0;2.1662,.2456,0;1.298,-1.2531,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;-.3733,5.1755,0;7.5551,6.0994,0;8.0513,6.9676,0;8.2373,6.2854,0;7.4306,8.0319,0;6.4306,8.0275,0;6.9284,8.5297,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7581,0;.616,3.9434,0;1.116,3.0774,0;

Duplicates CHEMBL5192609

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192609.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192609.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192609.sdf

Formula	C₃₃H₃₄FN₃O₃
MW	539.65
InChIKey	IHQUOZAVCIAOKX-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	-68.59818
PM7_Total_Energy_ev	-6421.41055
PM7_Electronic_Energy_ev	-62788.22316
PM7_Dipole_Debye	5.69484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.313
PM7_LUMO_Energy_ev	-0.663
PM7_COSMO_Area_square_ang	554.04
PM7_COSMO_Volue_cubic_ang	667.35
PM7_Electron_Affinity_ev	0.663
PM7_Ionization_Energy_ev	8.313
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-4.488
PM7_Electronigativity_ev	4.488
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	2.63296
OPENEYE_Name	methyl (~{E})-3-[3-[[3-cyano-4-[4-(dimethylamino)-2-fluoro-phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILES	C(#N)c1cc(ccc1c2ccc(cc2F)N(C)C)CN(c3cccc(c3)C=CC(=O)OC)C(=O)C4CCCCC4
Canonical_SMILES	COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)Cc1ccc(c(c1)C#N)c1ccc(cc1F)N(C)C
InChI	1/C33H34FN3O3/c1-36(2)27-14-16-30(31(34)20-27)29-15-12-24(18-26(29)21-35)22-37(33(39)25-9-5-4-6-10-25)28-11-7-8-23(19-28)13-17-32(38)40-3/h7-8,11-20,25H,4-6,9-10,22H2,1-3H3
InChI_3D	1S/C33H34FN3O3/c1-36(2)27-14-16-30(31(34)20-27)29-15-12-24(18-26(29)21-35)22-37(33(39)25-9-5-4-6-10-25)28-11-7-8-23(19-28)13-17-32(38)40-3/h7-8,11-20,25H,4-6,9-10,22H2,1-3H3/b17-13+
AuxInfo	1/0/N:30,31,32,24,25,26,2,5,27,28,7,6,20,8,3,4,21,9,10,11,1,33,15,16,29,12,18,17,13,14,19,22,23,40,34,36,35,37,38,39/E:(1,2)(5,6)(9,10)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s2;d4;;;;s1s9;s3d12;s4s13;s5d10;s6d9;d7s10;s8d11;s11d14;s15;w20;s21;;;s24;s24;s25;s26;s23s27s28;;;;s16;t1;s17s23s33;s18s30s31;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:4.3428,3.5168,0;-.8675,.4975,0;2.6085,5.5181,0;4.3362,6.5208,0;;1.738,5.0155,0;-.8675,1.5027,0;5.2022,7.0209,0;2.6055,3.513,0;.8675,1.5027,0;6.0741,5.5207,0;3.476,4.0156,0;3.4731,5.0156,0;4.3391,5.5156,0;.8675,.4975,0;1.7321,4.0104,0;0,2.0104,0;6.0712,6.5259,0;5.2081,5.0105,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;-.866,3.5104,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;-1.8566,5.0898,0;-.5297,6.2076,0;-.866,5.2604,0;7.8032,6.5335,0;6.9306,8.0297,0;4.3287,-1.5075,0;.866,3.5104,0;5.2095,3.0181,0;0,3.0104,0;6.935,7.0297,0;2.5952,-2.505,0;-1.7321,3.0104,0;3.4634,-1.0063,0;5.2111,4.0105,0;-1.3001,.2469,0;2.6092,6.0181,0;3.9028,6.7701,0;0,-.5,0;1.3057,5.2668,0;-1.3012,1.7514,0;5.2007,7.5209,0;2.607,3.013,0;1.3012,1.7514,0;6.5086,5.2733,0;2.1662,.2456,0;1.298,-1.2531,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;-.3733,5.1755,0;7.5551,6.0994,0;8.0513,6.9676,0;8.2373,6.2854,0;7.4306,8.0319,0;6.4306,8.0275,0;6.9284,8.5297,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7581,0;.616,3.9434,0;1.116,3.0774,0;
Duplicates	CHEMBL5192609
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192609.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192609.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192609.sdf