CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112053 (13178)

Formula C₂₇H₂₈F₂N₄O₆

MW 542.54

InChIKey JBJIOGFCYQBBFZ-YSSSBQQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.89

logP 3.1699

PSA 147.46

MR 138.462

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.99219

PM7_Total_Energy_ev -7142.18584

PM7_Electronic_Energy_ev -68509.11259

PM7_Dipole_Debye 3.79596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 487.43

PM7_COSMO_Volue_cubic_ang 625.89

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 3.048965616734792

OPENEYE_Name (3~{S})-5,5-difluoro-3-[[(2~{S})-4-methyl-2-[[2-(1-oxo-4-phenyl-phthalazin-2-yl)acetyl]amino]pentanoyl]amino]-2-oxo-pentanoic acid

SMILES c1ccc(cc1)c2c3ccccc3c(=O)n(n2)CC(=O)NC(C(=O)NC(C(=O)C(=O)O)CC(F)F)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)C(=O)O)CC(F)F)NC(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2)C

InChI 1/C27H28F2N4O6/c1-15(2)12-20(25(36)31-19(13-21(28)29)24(35)27(38)39)30-22(34)14-33-26(37)18-11-7-6-10-17(18)23(32-33)16-8-4-3-5-9-16/h3-11,15,19-21H,12-14H2,1-2H3,(H,30,34)(H,31,36)(H,38,39)/f/h30-31,38H

InChI_3D 1S/C27H28F2N4O6/c1-15(2)12-20(25(36)31-19(13-21(28)29)24(35)27(38)39)30-22(34)14-33-26(37)18-11-7-6-10-17(18)23(32-33)16-8-4-3-5-9-16/h3-11,15,19-21H,12-14H2,1-2H3,(H,30,34)(H,31,36)(H,38,39)/t19-,20-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,23,22,21,26,10,11,12,24,25,27,17,13,15,18,14,16,38,39,31,30,28,29,35,33,36,32,34,37/E:(1,2)(4,5)(8,9)(28,29)(38,39)/F:19,20,1,2,3,4,5,6,7,8,9,23,22,21,26,10,11,12,24,25,27,17,13,15,18,14,16,38,39,31,30,28,29,35,33,36,32,37,34/E:(1,2)(4,5)(8,9)(28,29)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10s11;s12;;s15;;;;;s17;;;s15s22;s18s23;s19s20s23;s22;d13;s14s21s28;s18s24;s17s25;d14;d15;d16;d17;d18;s16;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s30;s31;s37;/rC:2.6034,-4.2593,0;1.7359,-3.7617,0;3.4709,-3.7619,0;;0,1.0057,0;1.736,-2.7565,0;3.471,-2.7567,0;.8679,-.4978,0;.8679,1.5135,0;2.6036,-2.2489,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;10.0355,1.6436,0;9.5357,.7775,0;5.2053,2.0084,0;7.8032,2.5091,0;6.8028,4.2408,0;5.4366,4.6065,0;4.3394,1.5081,0;10.4012,3.0098,0;6.4371,2.8747,0;9.5353,2.5095,0;6.9373,2.0088,0;5.9369,3.7406,0;11.2671,3.51,0;3.4748,.0022,0;3.4735,1.0079,0;8.6694,2.0093,0;6.0714,1.5086,0;2.5985,2.5124,0;11.0355,1.6439,0;10.036,-.0884,0;5.205,3.0084,0;7.803,3.5091,0;8.5357,.7772,0;11.7673,2.6441,0;10.7668,4.3759,0;2.6033,-4.7593,0;1.3032,-4.0123,0;3.9035,-4.0126,0;-.4327,-.2506,0;-.4337,1.2544,0;1.3023,-2.5077,0;3.9048,-2.508,0;.8677,-.9978,0;.8679,2.0135,0;7.0529,3.8079,0;6.5526,4.6738,0;7.2357,4.491,0;5.8696,4.8566,0;5.0037,4.3564,0;5.1865,5.0395,0;4.5895,1.0752,0;4.0893,1.9411,0;10.6513,2.5768,0;10.151,3.4427,0;6.87,3.1248,0;6.0042,2.6246,0;9.2852,2.9425,0;7.1874,1.5759,0;5.5039,3.4905,0;11.7,3.7601,0;8.6695,1.5093,0;6.0716,1.0086,0;8.2859,.3441,0;

Duplicates CHEMBL112053

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112053.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112053.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112053.sdf

Formula	C₂₇H₂₈F₂N₄O₆
MW	542.54
InChIKey	JBJIOGFCYQBBFZ-YSSSBQQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.89
logP	3.1699
PSA	147.46
MR	138.462
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.99219
PM7_Total_Energy_ev	-7142.18584
PM7_Electronic_Energy_ev	-68509.11259
PM7_Dipole_Debye	3.79596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	487.43
PM7_COSMO_Volue_cubic_ang	625.89
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	3.048965616734792
OPENEYE_Name	(3~{S})-5,5-difluoro-3-[[(2~{S})-4-methyl-2-[[2-(1-oxo-4-phenyl-phthalazin-2-yl)acetyl]amino]pentanoyl]amino]-2-oxo-pentanoic acid
SMILES	c1ccc(cc1)c2c3ccccc3c(=O)n(n2)CC(=O)NC(C(=O)NC(C(=O)C(=O)O)CC(F)F)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)C(=O)O)CC(F)F)NC(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2)C
InChI	1/C27H28F2N4O6/c1-15(2)12-20(25(36)31-19(13-21(28)29)24(35)27(38)39)30-22(34)14-33-26(37)18-11-7-6-10-17(18)23(32-33)16-8-4-3-5-9-16/h3-11,15,19-21H,12-14H2,1-2H3,(H,30,34)(H,31,36)(H,38,39)/f/h30-31,38H
InChI_3D	1S/C27H28F2N4O6/c1-15(2)12-20(25(36)31-19(13-21(28)29)24(35)27(38)39)30-22(34)14-33-26(37)18-11-7-6-10-17(18)23(32-33)16-8-4-3-5-9-16/h3-11,15,19-21H,12-14H2,1-2H3,(H,30,34)(H,31,36)(H,38,39)/t19-,20-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,23,22,21,26,10,11,12,24,25,27,17,13,15,18,14,16,38,39,31,30,28,29,35,33,36,32,34,37/E:(1,2)(4,5)(8,9)(28,29)(38,39)/F:19,20,1,2,3,4,5,6,7,8,9,23,22,21,26,10,11,12,24,25,27,17,13,15,18,14,16,38,39,31,30,28,29,35,33,36,32,37,34/E:(1,2)(4,5)(8,9)(28,29)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10s11;s12;;s15;;;;;s17;;;s15s22;s18s23;s19s20s23;s22;d13;s14s21s28;s18s24;s17s25;d14;d15;d16;d17;d18;s16;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s30;s31;s37;/rC:2.6034,-4.2593,0;1.7359,-3.7617,0;3.4709,-3.7619,0;;0,1.0057,0;1.736,-2.7565,0;3.471,-2.7567,0;.8679,-.4978,0;.8679,1.5135,0;2.6036,-2.2489,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;10.0355,1.6436,0;9.5357,.7775,0;5.2053,2.0084,0;7.8032,2.5091,0;6.8028,4.2408,0;5.4366,4.6065,0;4.3394,1.5081,0;10.4012,3.0098,0;6.4371,2.8747,0;9.5353,2.5095,0;6.9373,2.0088,0;5.9369,3.7406,0;11.2671,3.51,0;3.4748,.0022,0;3.4735,1.0079,0;8.6694,2.0093,0;6.0714,1.5086,0;2.5985,2.5124,0;11.0355,1.6439,0;10.036,-.0884,0;5.205,3.0084,0;7.803,3.5091,0;8.5357,.7772,0;11.7673,2.6441,0;10.7668,4.3759,0;2.6033,-4.7593,0;1.3032,-4.0123,0;3.9035,-4.0126,0;-.4327,-.2506,0;-.4337,1.2544,0;1.3023,-2.5077,0;3.9048,-2.508,0;.8677,-.9978,0;.8679,2.0135,0;7.0529,3.8079,0;6.5526,4.6738,0;7.2357,4.491,0;5.8696,4.8566,0;5.0037,4.3564,0;5.1865,5.0395,0;4.5895,1.0752,0;4.0893,1.9411,0;10.6513,2.5768,0;10.151,3.4427,0;6.87,3.1248,0;6.0042,2.6246,0;9.2852,2.9425,0;7.1874,1.5759,0;5.5039,3.4905,0;11.7,3.7601,0;8.6695,1.5093,0;6.0716,1.0086,0;8.2859,.3441,0;
Duplicates	CHEMBL112053
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112053.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112053.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112053.sdf