CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112067 (13197)

Formula C₂₆H₂₈F₂N₄O₅

MW 514.53

InChIKey ZHFVXQBSNWUZIZ-ZELJZUHTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.45

logP 3.8097

PSA 130.39

MR 132.192

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.64736

PM7_Total_Energy_ev -6723.95742

PM7_Electronic_Energy_ev -62542.04377

PM7_Dipole_Debye 7.74217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -1.604

PM7_COSMO_Area_square_ang 467.33

PM7_COSMO_Volue_cubic_ang 611.2

PM7_Electron_Affinity_ev 1.604

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 7.234

PM7_Global_Hardness_ev 3.617

PM7_Global_Softness_ev 0.2764722145424385

PM7_Chemical_Potential_ev -5.221

PM7_Electronigativity_ev 5.221

PM7_Back_Donation_Energy_ev -0.90425

PM7_Electrophilicity_ev 3.768156068565109

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

SMILES c1ccc(cc1)c2nc3ccccc3n2CC(=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)Cn1c(nc2c1cccc2)c1ccccc1)C

InChI 1/C26H28F2N4O5/c1-15(2)12-19(25(35)31-18(13-21(27)28)23(34)26(36)37)29-22(33)14-32-20-11-7-6-10-17(20)30-24(32)16-8-4-3-5-9-16/h3-11,15,18-19,21H,12-14H2,1-2H3,(H,29,33)(H,31,35)(H,36,37)/f/h29,31,36H

InChI_3D 1S/C26H28F2N4O5/c1-15(2)12-19(25(35)31-18(13-21(27)28)23(34)26(36)37)29-22(33)14-32-20-11-7-6-10-17(20)30-24(32)16-8-4-3-5-9-16/h3-11,15,18-19,21H,12-14H2,1-2H3,(H,29,33)(H,31,35)(H,36,37)/t18-,19-/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,9,22,21,20,25,10,11,23,24,12,26,16,14,13,17,15,36,37,30,27,29,28,33,31,34,32,35/E:(1,2)(4,5)(8,9)(27,28)(36,37)/F:18,19,1,2,3,4,5,6,7,8,9,22,21,20,25,10,11,23,24,12,26,16,14,13,17,15,36,37,30,27,29,28,33,31,34,35,32/E:(1,2)(4,5)(8,9)(27,28)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;;s14;;;;;s16;;;s14s21;s17s22;s18s19s22;s21;s11d13;s12s13s20;s17s23;s16s24;d14;d15;d16;d17;s15;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;s35;/rC:6.2962,.5024,0;5.7987,-.3652,0;5.7986,1.3698,0;;0,1.0058,0;4.7935,-.3652,0;4.7934,1.3698,0;.868,-.4979,0;.868,1.5137,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.4163,6.4592,0;6.0854,5.716,0;3.3119,3.2189,0;3.9029,4.6041,0;.7407,4.5802,0;.0987,5.8403,0;3.0029,2.2678,0;4.2303,7.2295,0;2.0008,5.2222,0;4.4382,6.2513,0;2.9518,4.9131,0;1.0498,5.5312,0;4.0224,8.2076,0;2.6938,-.3126,0;2.6938,1.3168,0;4.6461,5.2732,0;2.6428,3.9621,0;5.7254,7.4102,0;7.0636,5.9239,0;4.2901,3.4268,0;4.1108,3.6259,0;5.7764,4.765,0;5.0006,8.4155,0;3.0443,7.9997,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5449,-.799,0;4.5447,1.8035,0;.8677,-.9979,0;.868,2.0137,0;1.2162,4.4256,0;.2652,4.7347,0;.5862,4.1046,0;-.0558,5.3647,0;.2532,6.3158,0;-.3768,5.9948,0;2.5273,2.4224,0;3.4784,2.1133,0;4.7194,7.3334,0;3.7412,7.1255,0;1.8463,4.7466,0;2.1553,5.6977,0;3.9491,6.1474,0;3.1064,5.3886,0;1.2043,6.0067,0;3.9185,8.6967,0;5.1216,5.1186,0;2.1537,3.8581,0;6.1109,4.3934,0;

Duplicates CHEMBL112067

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112067.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112067.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112067.sdf

Formula	C₂₆H₂₈F₂N₄O₅
MW	514.53
InChIKey	ZHFVXQBSNWUZIZ-ZELJZUHTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.45
logP	3.8097
PSA	130.39
MR	132.192
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.64736
PM7_Total_Energy_ev	-6723.95742
PM7_Electronic_Energy_ev	-62542.04377
PM7_Dipole_Debye	7.74217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-1.604
PM7_COSMO_Area_square_ang	467.33
PM7_COSMO_Volue_cubic_ang	611.2
PM7_Electron_Affinity_ev	1.604
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	7.234
PM7_Global_Hardness_ev	3.617
PM7_Global_Softness_ev	0.2764722145424385
PM7_Chemical_Potential_ev	-5.221
PM7_Electronigativity_ev	5.221
PM7_Back_Donation_Energy_ev	-0.90425
PM7_Electrophilicity_ev	3.768156068565109
OPENEYE_Name	(3~{S})-5,5-difluoro-3-[[(2~{S})-4-methyl-2-[[2-(2-phenylbenzimidazol-1-yl)acetyl]amino]pentanoyl]amino]-2-oxo-pentanoic acid
SMILES	c1ccc(cc1)c2nc3ccccc3n2CC(=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)Cn1c(nc2c1cccc2)c1ccccc1)C
InChI	1/C26H28F2N4O5/c1-15(2)12-19(25(35)31-18(13-21(27)28)23(34)26(36)37)29-22(33)14-32-20-11-7-6-10-17(20)30-24(32)16-8-4-3-5-9-16/h3-11,15,18-19,21H,12-14H2,1-2H3,(H,29,33)(H,31,35)(H,36,37)/f/h29,31,36H
InChI_3D	1S/C26H28F2N4O5/c1-15(2)12-19(25(35)31-18(13-21(27)28)23(34)26(36)37)29-22(33)14-32-20-11-7-6-10-17(20)30-24(32)16-8-4-3-5-9-16/h3-11,15,18-19,21H,12-14H2,1-2H3,(H,29,33)(H,31,35)(H,36,37)/t18-,19-/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,9,22,21,20,25,10,11,23,24,12,26,16,14,13,17,15,36,37,30,27,29,28,33,31,34,32,35/E:(1,2)(4,5)(8,9)(27,28)(36,37)/F:18,19,1,2,3,4,5,6,7,8,9,22,21,20,25,10,11,23,24,12,26,16,14,13,17,15,36,37,30,27,29,28,33,31,34,35,32/E:(1,2)(4,5)(8,9)(27,28)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;;s14;;;;;s16;;;s14s21;s17s22;s18s19s22;s21;s11d13;s12s13s20;s17s23;s16s24;d14;d15;d16;d17;s15;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;s35;/rC:6.2962,.5024,0;5.7987,-.3652,0;5.7986,1.3698,0;;0,1.0058,0;4.7935,-.3652,0;4.7934,1.3698,0;.868,-.4979,0;.868,1.5137,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.4163,6.4592,0;6.0854,5.716,0;3.3119,3.2189,0;3.9029,4.6041,0;.7407,4.5802,0;.0987,5.8403,0;3.0029,2.2678,0;4.2303,7.2295,0;2.0008,5.2222,0;4.4382,6.2513,0;2.9518,4.9131,0;1.0498,5.5312,0;4.0224,8.2076,0;2.6938,-.3126,0;2.6938,1.3168,0;4.6461,5.2732,0;2.6428,3.9621,0;5.7254,7.4102,0;7.0636,5.9239,0;4.2901,3.4268,0;4.1108,3.6259,0;5.7764,4.765,0;5.0006,8.4155,0;3.0443,7.9997,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5449,-.799,0;4.5447,1.8035,0;.8677,-.9979,0;.868,2.0137,0;1.2162,4.4256,0;.2652,4.7347,0;.5862,4.1046,0;-.0558,5.3647,0;.2532,6.3158,0;-.3768,5.9948,0;2.5273,2.4224,0;3.4784,2.1133,0;4.7194,7.3334,0;3.7412,7.1255,0;1.8463,4.7466,0;2.1553,5.6977,0;3.9491,6.1474,0;3.1064,5.3886,0;1.2043,6.0067,0;3.9185,8.6967,0;5.1216,5.1186,0;2.1537,3.8581,0;6.1109,4.3934,0;
Duplicates	CHEMBL112067
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112067.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112067.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112067.sdf