CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105795_s0 (6032)

Formula C₂₂H₂₆BrN₃O₁₁

MW 588.36

InChIKey HVYSTJJPTSPMTL-NUYXEBARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 14

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -2.47

logP 0.7157

PSA 225.5

MR 127.81

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -448.88482

PM7_Total_Energy_ev -7084.259

PM7_Electronic_Energy_ev -63213.15311

PM7_Dipole_Debye 6.66045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.685

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 496.15

PM7_COSMO_Volue_cubic_ang 626.4

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 9.685

PM7_Energy_Gap_ev 8.899

PM7_Global_Hardness_ev 4.4495

PM7_Global_Softness_ev 0.2247443532981234

PM7_Chemical_Potential_ev -5.2355

PM7_Electronigativity_ev 5.2355

PM7_Back_Donation_Energy_ev -1.112375

PM7_Electrophilicity_ev 3.080173081245084

OPENEYE_Name (2~{R})-2-[[(2~{S})-2-[[2-[[2-[4-(2-bromoacetyl)phenoxy]acetyl]amino]acetyl]amino]-4-carboxy-butanoyl]amino]pentanedioic acid

SMILES c1cc(ccc1C(=O)CBr)OCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)CCC(=O)O

Canonical_SMILES BrCC(=O)c1ccc(cc1)OCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)O)CCC(=O)O

InChI 1/C22H26BrN3O11/c23-9-16(27)12-1-3-13(4-2-12)37-11-18(29)24-10-17(28)25-14(5-7-19(30)31)21(34)26-15(22(35)36)6-8-20(32)33/h1-4,14-15H,5-11H2,(H,24,29)(H,25,28)(H,26,34)(H,30,31)(H,32,33)(H,35,36)/f/h24-26,30,32,35H

InChI_3D 1S/C22H26BrN3O11/c23-9-16(27)12-1-3-13(4-2-12)37-11-18(29)24-10-17(28)25-14(5-7-19(30)31)21(34)26-15(22(35)36)6-8-20(32)33/h1-4,14-15H,5-11H2,(H,24,29)(H,25,28)(H,26,34)(H,30,31)(H,32,33)(H,35,36)/t14-,15+/m0/s1

AuxInfo 1/1/N:1,2,3,4,19,20,17,18,14,15,16,5,6,21,22,7,8,9,11,12,10,13,37,23,24,25,26,27,28,30,33,31,34,29,32,35,36/E:(1,2)(3,4)(30,31)(32,33)(35,36)/F:1,2,3,4,19,20,17,18,14,15,16,5,6,21,22,7,8,9,11,12,10,13,37,23,24,25,26,27,28,33,30,34,31,29,35,32,36/E:(1,2)(3,4)/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;;s7;s8;s9;s11;s12;s17;s18;s10s19;s13s20;s9s15;s8s21;s10s22;d7;d8;d9;d10;d11;d12;d13;s11;s12;s13;s6s16;s14;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s33;s34;s35;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-4.3301,4.5104,0;-1.7321,4.0104,0;-6.9282,5.0104,0;-7.5622,1.9123,0;-10.3923,8.0104,0;-7.2942,7.3764,0;.866,-1.5,0;-3.4641,4.0104,0;-.866,3.5104,0;-7.0622,2.7783,0;-9.5263,7.5104,0;-6.5622,3.6444,0;-8.6603,7.0104,0;-6.0622,4.5104,0;-7.7942,6.5104,0;-2.5981,3.5104,0;-5.1962,4.0104,0;-6.9282,6.0104,0;-.866,-1.5,0;-4.3301,5.5104,0;-1.7321,5.0104,0;-7.7942,4.5104,0;-7.0622,1.0463,0;-10.3923,9.0104,0;-6.2942,7.3764,0;-8.5622,1.9123,0;-11.2583,7.5104,0;-7.7942,8.2425,0;0,3.0104,0;1.7321,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;-3.2141,4.4434,0;-3.7141,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;-6.6292,2.5283,0;-7.4952,3.0283,0;-9.2763,7.9434,0;-9.7763,7.0774,0;-6.1292,3.3944,0;-6.9952,3.8944,0;-8.4103,7.4434,0;-8.9103,6.5774,0;-5.8122,4.9434,0;-8.0442,6.0774,0;-2.5981,3.0104,0;-5.1962,3.5104,0;-6.4952,6.2604,0;-8.8122,1.4793,0;-11.6913,7.7604,0;-7.5442,8.6755,0;

Duplicates CHEMBL105795_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105795_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105795_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105795_s0.sdf

Formula	C₂₂H₂₆BrN₃O₁₁
MW	588.36
InChIKey	HVYSTJJPTSPMTL-NUYXEBARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	14
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-2.47
logP	0.7157
PSA	225.5
MR	127.81
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-448.88482
PM7_Total_Energy_ev	-7084.259
PM7_Electronic_Energy_ev	-63213.15311
PM7_Dipole_Debye	6.66045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.685
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	496.15
PM7_COSMO_Volue_cubic_ang	626.4
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	9.685
PM7_Energy_Gap_ev	8.899
PM7_Global_Hardness_ev	4.4495
PM7_Global_Softness_ev	0.2247443532981234
PM7_Chemical_Potential_ev	-5.2355
PM7_Electronigativity_ev	5.2355
PM7_Back_Donation_Energy_ev	-1.112375
PM7_Electrophilicity_ev	3.080173081245084
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2-[[2-[[2-[4-(2-bromoacetyl)phenoxy]acetyl]amino]acetyl]amino]-4-carboxy-butanoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)CBr)OCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)CCC(=O)O
Canonical_SMILES	BrCC(=O)c1ccc(cc1)OCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)O)CCC(=O)O
InChI	1/C22H26BrN3O11/c23-9-16(27)12-1-3-13(4-2-12)37-11-18(29)24-10-17(28)25-14(5-7-19(30)31)21(34)26-15(22(35)36)6-8-20(32)33/h1-4,14-15H,5-11H2,(H,24,29)(H,25,28)(H,26,34)(H,30,31)(H,32,33)(H,35,36)/f/h24-26,30,32,35H
InChI_3D	1S/C22H26BrN3O11/c23-9-16(27)12-1-3-13(4-2-12)37-11-18(29)24-10-17(28)25-14(5-7-19(30)31)21(34)26-15(22(35)36)6-8-20(32)33/h1-4,14-15H,5-11H2,(H,24,29)(H,25,28)(H,26,34)(H,30,31)(H,32,33)(H,35,36)/t14-,15+/m0/s1
AuxInfo	1/1/N:1,2,3,4,19,20,17,18,14,15,16,5,6,21,22,7,8,9,11,12,10,13,37,23,24,25,26,27,28,30,33,31,34,29,32,35,36/E:(1,2)(3,4)(30,31)(32,33)(35,36)/F:1,2,3,4,19,20,17,18,14,15,16,5,6,21,22,7,8,9,11,12,10,13,37,23,24,25,26,27,28,33,30,34,31,29,35,32,36/E:(1,2)(3,4)/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;;s7;s8;s9;s11;s12;s17;s18;s10s19;s13s20;s9s15;s8s21;s10s22;d7;d8;d9;d10;d11;d12;d13;s11;s12;s13;s6s16;s14;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s33;s34;s35;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-4.3301,4.5104,0;-1.7321,4.0104,0;-6.9282,5.0104,0;-7.5622,1.9123,0;-10.3923,8.0104,0;-7.2942,7.3764,0;.866,-1.5,0;-3.4641,4.0104,0;-.866,3.5104,0;-7.0622,2.7783,0;-9.5263,7.5104,0;-6.5622,3.6444,0;-8.6603,7.0104,0;-6.0622,4.5104,0;-7.7942,6.5104,0;-2.5981,3.5104,0;-5.1962,4.0104,0;-6.9282,6.0104,0;-.866,-1.5,0;-4.3301,5.5104,0;-1.7321,5.0104,0;-7.7942,4.5104,0;-7.0622,1.0463,0;-10.3923,9.0104,0;-6.2942,7.3764,0;-8.5622,1.9123,0;-11.2583,7.5104,0;-7.7942,8.2425,0;0,3.0104,0;1.7321,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;-3.2141,4.4434,0;-3.7141,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;-6.6292,2.5283,0;-7.4952,3.0283,0;-9.2763,7.9434,0;-9.7763,7.0774,0;-6.1292,3.3944,0;-6.9952,3.8944,0;-8.4103,7.4434,0;-8.9103,6.5774,0;-5.8122,4.9434,0;-8.0442,6.0774,0;-2.5981,3.0104,0;-5.1962,3.5104,0;-6.4952,6.2604,0;-8.8122,1.4793,0;-11.6913,7.7604,0;-7.5442,8.6755,0;
Duplicates	CHEMBL105795_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105795_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105795_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105795_s0.sdf