CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186393 (2528246)

Formula C₂₉H₃₀FN₃O₃

MW 487.57

InChIKey NIVLYQRMHIMNPP-WBGHFXQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.05

logP 5.6761

PSA 87.3

MR 138.868

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.15577

PM7_Total_Energy_ev -5877.27431

PM7_Electronic_Energy_ev -52752.50869

PM7_Dipole_Debye 4.38634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.54

PM7_COSMO_Area_square_ang 512.76

PM7_COSMO_Volue_cubic_ang 611.05

PM7_Electron_Affinity_ev 0.54

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.476

PM7_Global_Hardness_ev 4.238

PM7_Global_Softness_ev 0.23596035865974516

PM7_Chemical_Potential_ev -4.778

PM7_Electronigativity_ev 4.778

PM7_Back_Donation_Energy_ev -1.0595

PM7_Electrophilicity_ev 2.6934030202925907

OPENEYE_Name (2~{S})-2-[(4-fluorophenyl)carbamoylamino]-~{N}-[(~{E},1~{S})-4-oxo-1-(2-phenylethyl)pent-2-enyl]-3-phenyl-propanamide

SMILES c1ccc(cc1)CCC(C=CC(=O)C)NC(=O)C(Cc2ccccc2)NC(=O)Nc3ccc(cc3)F

Canonical_SMILES O=C(N[C@H](C(=O)N[C@@H](CCc1ccccc1)/C=C/C(=O)C)Cc1ccccc1)Nc1ccc(cc1)F

InChI 1/C29H30FN3O3/c1-21(34)12-16-25(17-13-22-8-4-2-5-9-22)31-28(35)27(20-23-10-6-3-7-11-23)33-29(36)32-26-18-14-24(30)15-19-26/h2-12,14-16,18-19,25,27H,13,17,20H2,1H3,(H,31,35)(H2,32,33,36)/f/h31-33H

InChI_3D 1S/C29H30FN3O3/c1-21(34)12-16-25(17-13-22-8-4-2-5-9-22)31-28(35)27(20-23-10-6-3-7-11-23)33-29(36)32-26-18-14-24(30)15-19-26/h2-12,14-16,18-19,25,27H,13,17,20H2,1H3,(H,31,35)(H2,32,33,36)/b16-12+/t25-,27+/m1/s1

AuxInfo 1/1/N:24,1,2,3,4,5,6,7,8,9,10,19,25,13,14,20,27,11,12,26,21,15,16,18,28,17,29,22,23,36,31,30,32,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(14,15)(18,19)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;w19;s19;;;s21;s15;s16;s25;s20s27;s22s26;s17s23;s22s28;s23s29;d21;d22;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;/rC:;-8.5104,2.1444,0;-.8675,.4975,0;.8675,.4975,0;-8.0129,3.0119,0;-8.0129,1.2769,0;-.8675,1.5027,0;.8675,1.5027,0;-7.0077,3.0119,0;-7.0077,1.2769,0;-6.0141,-.7281,0;-5.1466,-2.2307,0;-6.8846,-1.2307,0;-6.0171,-2.7333,0;0,2.0104,0;-6.5,2.1444,0;-5.1495,-1.2306,0;-6.8906,-2.2358,0;-2.866,4.5104,0;-2,4.0104,0;-2.866,5.5104,0;-3.5,2.1444,0;-3.634,.6444,0;-3.7321,6.0104,0;0,3.0104,0;-5.5,2.1444,0;-1,3.0104,0;-2,3.0104,0;-4.5,2.1444,0;-3.634,-.3556,0;-3,3.0104,0;-4.5,1.1444,0;-2,6.0104,0;-3,1.2783,0;-2.7679,1.1444,0;-7.7566,-2.7358,0;0,-.5,0;-9.0104,2.1444,0;-1.3001,.2469,0;1.3001,.2469,0;-8.2635,3.4445,0;-8.2635,.8442,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.759,3.4456,0;-6.759,.8431,0;-6.0134,-.2281,0;-4.7132,-2.48,0;-7.3169,-.9794,0;-6.0157,-3.2333,0;-3.299,4.2604,0;-1.567,4.2604,0;-3.4821,6.4434,0;-3.9821,5.5774,0;-4.1651,6.2604,0;0,3.5104,0;.5,3.0104,0;-5.5,2.6444,0;-5.5,1.6444,0;-1,2.5104,0;-1,3.5104,0;-2,2.5104,0;-4.5,2.6444,0;-3.201,-.6056,0;-3.25,3.4434,0;-4.933,.8944,0;

Duplicates CHEMBL5186393

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186393.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186393.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186393.sdf

Formula	C₂₉H₃₀FN₃O₃
MW	487.57
InChIKey	NIVLYQRMHIMNPP-WBGHFXQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.05
logP	5.6761
PSA	87.3
MR	138.868
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.15577
PM7_Total_Energy_ev	-5877.27431
PM7_Electronic_Energy_ev	-52752.50869
PM7_Dipole_Debye	4.38634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.54
PM7_COSMO_Area_square_ang	512.76
PM7_COSMO_Volue_cubic_ang	611.05
PM7_Electron_Affinity_ev	0.54
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.476
PM7_Global_Hardness_ev	4.238
PM7_Global_Softness_ev	0.23596035865974516
PM7_Chemical_Potential_ev	-4.778
PM7_Electronigativity_ev	4.778
PM7_Back_Donation_Energy_ev	-1.0595
PM7_Electrophilicity_ev	2.6934030202925907
OPENEYE_Name	(2~{S})-2-[(4-fluorophenyl)carbamoylamino]-~{N}-[(~{E},1~{S})-4-oxo-1-(2-phenylethyl)pent-2-enyl]-3-phenyl-propanamide
SMILES	c1ccc(cc1)CCC(C=CC(=O)C)NC(=O)C(Cc2ccccc2)NC(=O)Nc3ccc(cc3)F
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@@H](CCc1ccccc1)/C=C/C(=O)C)Cc1ccccc1)Nc1ccc(cc1)F
InChI	1/C29H30FN3O3/c1-21(34)12-16-25(17-13-22-8-4-2-5-9-22)31-28(35)27(20-23-10-6-3-7-11-23)33-29(36)32-26-18-14-24(30)15-19-26/h2-12,14-16,18-19,25,27H,13,17,20H2,1H3,(H,31,35)(H2,32,33,36)/f/h31-33H
InChI_3D	1S/C29H30FN3O3/c1-21(34)12-16-25(17-13-22-8-4-2-5-9-22)31-28(35)27(20-23-10-6-3-7-11-23)33-29(36)32-26-18-14-24(30)15-19-26/h2-12,14-16,18-19,25,27H,13,17,20H2,1H3,(H,31,35)(H2,32,33,36)/b16-12+/t25-,27+/m1/s1
AuxInfo	1/1/N:24,1,2,3,4,5,6,7,8,9,10,19,25,13,14,20,27,11,12,26,21,15,16,18,28,17,29,22,23,36,31,30,32,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(14,15)(18,19)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;w19;s19;;;s21;s15;s16;s25;s20s27;s22s26;s17s23;s22s28;s23s29;d21;d22;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;/rC:;-8.5104,2.1444,0;-.8675,.4975,0;.8675,.4975,0;-8.0129,3.0119,0;-8.0129,1.2769,0;-.8675,1.5027,0;.8675,1.5027,0;-7.0077,3.0119,0;-7.0077,1.2769,0;-6.0141,-.7281,0;-5.1466,-2.2307,0;-6.8846,-1.2307,0;-6.0171,-2.7333,0;0,2.0104,0;-6.5,2.1444,0;-5.1495,-1.2306,0;-6.8906,-2.2358,0;-2.866,4.5104,0;-2,4.0104,0;-2.866,5.5104,0;-3.5,2.1444,0;-3.634,.6444,0;-3.7321,6.0104,0;0,3.0104,0;-5.5,2.1444,0;-1,3.0104,0;-2,3.0104,0;-4.5,2.1444,0;-3.634,-.3556,0;-3,3.0104,0;-4.5,1.1444,0;-2,6.0104,0;-3,1.2783,0;-2.7679,1.1444,0;-7.7566,-2.7358,0;0,-.5,0;-9.0104,2.1444,0;-1.3001,.2469,0;1.3001,.2469,0;-8.2635,3.4445,0;-8.2635,.8442,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.759,3.4456,0;-6.759,.8431,0;-6.0134,-.2281,0;-4.7132,-2.48,0;-7.3169,-.9794,0;-6.0157,-3.2333,0;-3.299,4.2604,0;-1.567,4.2604,0;-3.4821,6.4434,0;-3.9821,5.5774,0;-4.1651,6.2604,0;0,3.5104,0;.5,3.0104,0;-5.5,2.6444,0;-5.5,1.6444,0;-1,2.5104,0;-1,3.5104,0;-2,2.5104,0;-4.5,2.6444,0;-3.201,-.6056,0;-3.25,3.4434,0;-4.933,.8944,0;
Duplicates	CHEMBL5186393
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186393.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186393.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186393.sdf