CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198279 (2541194)

Formula C₂₈H₃₉FN₄O₅

MW 530.64

InChIKey BSFWLBHHPMJDFU-MOEQYXSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 78

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.2

logP 3.6121

PSA 133.47

MR 146.639

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.2023

PM7_Total_Energy_ev -6654.42096

PM7_Electronic_Energy_ev -65119.14783

PM7_Dipole_Debye 4.51539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.719

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 537.89

PM7_COSMO_Volue_cubic_ang 670.57

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 9.719

PM7_Energy_Gap_ev 8.771

PM7_Global_Hardness_ev 4.3855

PM7_Global_Softness_ev 0.22802417056207958

PM7_Chemical_Potential_ev -5.3335

PM7_Electronigativity_ev 5.3335

PM7_Back_Donation_Energy_ev -1.096375

PM7_Electrophilicity_ev 3.2432131170904115

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(~{E})-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-~{N}-[(1~{S})-1-formyl-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]-4-methyl-pentanamide

SMILES c1cc(cc(c1)F)C=CC(=O)NC(C(=O)NC(C(=O)NC(C=O)CC2C(=O)NCCC2)CC(C)C)C(C)C

Canonical_SMILES O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)/C=C/c1cccc(c1)F)CC(C)C

InChI 1/C28H39FN4O5/c1-17(2)13-23(27(37)31-22(16-34)15-20-8-6-12-30-26(20)36)32-28(38)25(18(3)4)33-24(35)11-10-19-7-5-9-21(29)14-19/h5,7,9-11,14,16-18,20,22-23,25H,6,8,12-13,15H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/f/h30-33H

InChI_3D 1S/C28H39FN4O5/c1-17(2)13-23(27(37)31-22(16-34)15-20-8-6-12-30-26(20)36)32-28(38)25(18(3)4)33-24(35)11-10-19-7-5-9-21(29)14-19/h5,7,9-11,14,16-18,20,22-23,25H,6,8,12-13,15H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b11-10+/t20-,22-,23-,25-/m0/s1

AuxInfo 1/1/N:18,19,20,21,1,14,2,15,3,8,9,16,23,4,22,10,27,28,5,17,6,24,25,11,26,7,12,13,38,29,31,32,30,34,35,33,36,37/E:(1,2)(3,4)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;w8;;s9;;;;s14;s14;s7s15;;;;;s17;;s10s22;s12s23;s13;s18s19s23;s20s21s26;s7s16;s11s26;s12s24;s13s25;d7;d10;d11;d12;d13;s6;s1;s2;s3;s4;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-4.1238,-7.2905,0;-3.9553,-6.3048,0;-5.0675,-7.6366,0;-5.6648,-6.0077,0;-4.7211,-5.6616,0;-5.8428,-6.9969,0;-.8675,1.5027,0;-4.5484,-4.6766,0;-5.3151,-4.0346,0;-2.6648,1.8279,0;-5.1424,-3.0496,0;-3.9495,-.485,0;-5.0153,-1.549,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-6.8916,.6745,0;-7.0162,2.0832,0;-3.218,-2.8794,0;-2.0604,-2.0671,0;-1.8525,.6702,0;-5.4828,.7991,0;-2.8375,.8429,0;-4.7162,.157,0;-4.0303,-1.7217,0;-6.2495,1.4411,0;-3.0453,-1.8944,0;0,2.0104,0;-4.203,-2.7067,0;-3.0101,-.1421,0;-5.3582,-.6096,0;-1.735,2.0001,0;-1.7254,2.1708,0;-5.909,-2.4075,0;-4.1222,-1.47,0;-5.6573,-2.3157,0;-6.7817,-7.3412,0;-3.7395,-7.6104,0;-3.4859,-6.1326,0;-5.1517,-8.1295,0;-6.0477,-5.6861,0;-4.0787,-4.5051,0;-5.7847,-4.206,0;-3.0481,2.1489,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0376,.0273,0;-6.5082,.3534,0;-7.2749,.9955,0;-7.2126,.2911,0;-7.3372,1.6998,0;-6.6951,2.4665,0;-7.3995,2.4042,0;-3.7105,-2.793,0;-2.7255,-2.9657,0;-3.3044,-3.3718,0;-1.974,-1.5746,0;-2.1467,-2.5596,0;-1.5679,-2.1534,0;-1.9388,.1777,0;-1.7661,1.1627,0;-5.8039,.4157,0;-5.1618,1.1824,0;-3.3299,.9292,0;-4.3952,.5404,0;-3.944,-1.2292,0;-5.9285,1.8245,0;-2.959,-1.4019,0;0,2.5104,0;-3.8197,-3.0277,0;-2.6268,-.4631,0;-5.8507,-.5233,0;

Duplicates CHEMBL5198279

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198279.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198279.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198279.sdf

Formula	C₂₈H₃₉FN₄O₅
MW	530.64
InChIKey	BSFWLBHHPMJDFU-MOEQYXSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	78
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.2
logP	3.6121
PSA	133.47
MR	146.639
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.2023
PM7_Total_Energy_ev	-6654.42096
PM7_Electronic_Energy_ev	-65119.14783
PM7_Dipole_Debye	4.51539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.719
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	537.89
PM7_COSMO_Volue_cubic_ang	670.57
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	9.719
PM7_Energy_Gap_ev	8.771
PM7_Global_Hardness_ev	4.3855
PM7_Global_Softness_ev	0.22802417056207958
PM7_Chemical_Potential_ev	-5.3335
PM7_Electronigativity_ev	5.3335
PM7_Back_Donation_Energy_ev	-1.096375
PM7_Electrophilicity_ev	3.2432131170904115
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(~{E})-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-~{N}-[(1~{S})-1-formyl-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]-4-methyl-pentanamide
SMILES	c1cc(cc(c1)F)C=CC(=O)NC(C(=O)NC(C(=O)NC(C=O)CC2C(=O)NCCC2)CC(C)C)C(C)C
Canonical_SMILES	O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)/C=C/c1cccc(c1)F)CC(C)C
InChI	1/C28H39FN4O5/c1-17(2)13-23(27(37)31-22(16-34)15-20-8-6-12-30-26(20)36)32-28(38)25(18(3)4)33-24(35)11-10-19-7-5-9-21(29)14-19/h5,7,9-11,14,16-18,20,22-23,25H,6,8,12-13,15H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/f/h30-33H
InChI_3D	1S/C28H39FN4O5/c1-17(2)13-23(27(37)31-22(16-34)15-20-8-6-12-30-26(20)36)32-28(38)25(18(3)4)33-24(35)11-10-19-7-5-9-21(29)14-19/h5,7,9-11,14,16-18,20,22-23,25H,6,8,12-13,15H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b11-10+/t20-,22-,23-,25-/m0/s1
AuxInfo	1/1/N:18,19,20,21,1,14,2,15,3,8,9,16,23,4,22,10,27,28,5,17,6,24,25,11,26,7,12,13,38,29,31,32,30,34,35,33,36,37/E:(1,2)(3,4)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;w8;;s9;;;;s14;s14;s7s15;;;;;s17;;s10s22;s12s23;s13;s18s19s23;s20s21s26;s7s16;s11s26;s12s24;s13s25;d7;d10;d11;d12;d13;s6;s1;s2;s3;s4;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-4.1238,-7.2905,0;-3.9553,-6.3048,0;-5.0675,-7.6366,0;-5.6648,-6.0077,0;-4.7211,-5.6616,0;-5.8428,-6.9969,0;-.8675,1.5027,0;-4.5484,-4.6766,0;-5.3151,-4.0346,0;-2.6648,1.8279,0;-5.1424,-3.0496,0;-3.9495,-.485,0;-5.0153,-1.549,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-6.8916,.6745,0;-7.0162,2.0832,0;-3.218,-2.8794,0;-2.0604,-2.0671,0;-1.8525,.6702,0;-5.4828,.7991,0;-2.8375,.8429,0;-4.7162,.157,0;-4.0303,-1.7217,0;-6.2495,1.4411,0;-3.0453,-1.8944,0;0,2.0104,0;-4.203,-2.7067,0;-3.0101,-.1421,0;-5.3582,-.6096,0;-1.735,2.0001,0;-1.7254,2.1708,0;-5.909,-2.4075,0;-4.1222,-1.47,0;-5.6573,-2.3157,0;-6.7817,-7.3412,0;-3.7395,-7.6104,0;-3.4859,-6.1326,0;-5.1517,-8.1295,0;-6.0477,-5.6861,0;-4.0787,-4.5051,0;-5.7847,-4.206,0;-3.0481,2.1489,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0376,.0273,0;-6.5082,.3534,0;-7.2749,.9955,0;-7.2126,.2911,0;-7.3372,1.6998,0;-6.6951,2.4665,0;-7.3995,2.4042,0;-3.7105,-2.793,0;-2.7255,-2.9657,0;-3.3044,-3.3718,0;-1.974,-1.5746,0;-2.1467,-2.5596,0;-1.5679,-2.1534,0;-1.9388,.1777,0;-1.7661,1.1627,0;-5.8039,.4157,0;-5.1618,1.1824,0;-3.3299,.9292,0;-4.3952,.5404,0;-3.944,-1.2292,0;-5.9285,1.8245,0;-2.959,-1.4019,0;0,2.5104,0;-3.8197,-3.0277,0;-2.6268,-.4631,0;-5.8507,-.5233,0;
Duplicates	CHEMBL5198279
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198279.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198279.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198279.sdf