CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197739_p7 (2540634)

Formula C₂₆H₅₂N₃O₅

MW 486.71

InChIKey MAYJVBBZJLABTA-IAYYFEMQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 85

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 2.3071

PSA 89.38

MR 139.755

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.82234

PM7_Total_Energy_ev -5926.68272

PM7_Electronic_Energy_ev -63699.59974

PM7_Dipole_Debye 24.44004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.334

PM7_LUMO_Energy_ev -3.805

PM7_COSMO_Area_square_ang 510.76

PM7_COSMO_Volue_cubic_ang 682.04

PM7_Electron_Affinity_ev 3.805

PM7_Ionization_Energy_ev 11.334

PM7_Energy_Gap_ev 7.529

PM7_Global_Hardness_ev 3.7645

PM7_Global_Softness_ev 0.26563952716164163

PM7_Chemical_Potential_ev -7.5695

PM7_Electronigativity_ev 7.5695

PM7_Back_Donation_Energy_ev -0.941125

PM7_Electrophilicity_ev 7.610217857617213

OPENEYE_Name [(1~{S})-1-[[(1~{S})-1-[[(1~{S},2~{R})-4-~{tert}-butoxy-2-methoxy-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-dimethyl-ammonium

SMILES C(=O)(C(C(C)C)[NH+](C)C)NC(C(=O)N(C)C(C(C)CC)C(CC(=O)OC(C)(C)C)OC)C(C)C

Canonical_SMILES CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH+](C)C)C(C)C)C)[C@@H](CC(=O)OC(C)(C)C)OC)C

InChI 1/C26H51N3O5/c1-14-18(6)23(19(33-13)15-20(30)34-26(7,8)9)29(12)25(32)21(16(2)3)27-24(31)22(17(4)5)28(10)11/h16-19,21-23H,14-15H2,1-13H3,(H,27,31)/p+1/fC26H52N3O5/h27-28H/q+1

InChI_3D 1S/C26H51N3O5/c1-14-18(6)23(19(33-13)15-20(30)34-26(7,8)9)29(12)25(32)21(16(2)3)27-24(31)22(17(4)5)28(10)11/h16-19,21-23H,14-15H2,1-13H3,(H,27,31)/p+1/t18-,19+,21-,22-,23-/m0/s1

AuxInfo 1/1/N:4,7,8,5,6,9,10,11,12,14,15,13,16,18,17,22,21,23,25,3,20,19,24,1,2,26,27,29,28,32,30,31,34,33/E:(2,3)(4,5)(7,8,9)(10,11)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s3;s4;s1;s2;s5s6s19;s7s8s20;s9s18;s23;s17s24;s10s11s12;s1s20;s2s13s24;s14s15s19;d1;d2;d3;s3s26;s16s25;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s27;s29;/rC:;-.866,2.2321,0;-.232,6.3301,0;-3.9641,3.866,0;-.134,-2.2321,0;1.2321,-1.866,0;1.366,2.0981,0;1.7321,.7321,0;-2.7321,2,0;.268,8.9282,0;.634,7.5622,0;-1.0981,8.5622,0;0,3.7321,0;-1.866,-1.2321,0;-2.2321,.134,0;-2.9641,5.5981,0;-.732,5.4641,0;-3.0981,3.366,0;-.5,-.866,0;0,1.7321,0;.366,-1.366,0;.866,1.2321,0;-2.2321,2.866,0;-1.7321,3.7321,0;-1.232,4.5981,0;-.232,8.0622,0;-.5,.866,0;-.866,3.2321,0;-1.366,-.366,0;1,0,0;-1.7321,1.7321,0;.768,6.3301,0;-.732,7.1962,0;-2.0981,5.0981,0;-3.7141,4.299,0;-4.2141,3.433,0;-4.3971,4.116,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-3.1651,2.25,0;-2.299,1.75,0;-2.9821,1.567,0;-.1651,9.1782,0;.701,8.6782,0;.518,9.3612,0;.884,7.9952,0;.384,7.1292,0;1.067,7.3122,0;-1.3481,8.1292,0;-.8481,8.9952,0;-1.5311,8.8122,0;.25,3.299,0;.433,3.9821,0;-.25,4.1651,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-2.7141,6.0311,0;-3.2141,5.1651,0;-3.3971,5.8481,0;-1.1651,5.7141,0;-.299,5.2141,0;-2.8481,3.799,0;-3.3481,2.933,0;-.75,-1.299,0;.25,2.1651,0;.616,-.933,0;.616,.799,0;-1.799,2.616,0;-2.1651,3.9821,0;-.799,4.3481,0;-1,.866,0;-1.116,.067,0;

Duplicates CHEMBL5197739_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197739_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197739_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197739_p7.sdf

Formula	C₂₆H₅₂N₃O₅
MW	486.71
InChIKey	MAYJVBBZJLABTA-IAYYFEMQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	85
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	2.3071
PSA	89.38
MR	139.755
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.82234
PM7_Total_Energy_ev	-5926.68272
PM7_Electronic_Energy_ev	-63699.59974
PM7_Dipole_Debye	24.44004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.334
PM7_LUMO_Energy_ev	-3.805
PM7_COSMO_Area_square_ang	510.76
PM7_COSMO_Volue_cubic_ang	682.04
PM7_Electron_Affinity_ev	3.805
PM7_Ionization_Energy_ev	11.334
PM7_Energy_Gap_ev	7.529
PM7_Global_Hardness_ev	3.7645
PM7_Global_Softness_ev	0.26563952716164163
PM7_Chemical_Potential_ev	-7.5695
PM7_Electronigativity_ev	7.5695
PM7_Back_Donation_Energy_ev	-0.941125
PM7_Electrophilicity_ev	7.610217857617213
OPENEYE_Name	[(1~{S})-1-[[(1~{S})-1-[[(1~{S},2~{R})-4-~{tert}-butoxy-2-methoxy-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-dimethyl-ammonium
SMILES	C(=O)(C(C(C)C)[NH+](C)C)NC(C(=O)N(C)C(C(C)CC)C(CC(=O)OC(C)(C)C)OC)C(C)C
Canonical_SMILES	CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH+](C)C)C(C)C)C)[C@@H](CC(=O)OC(C)(C)C)OC)C
InChI	1/C26H51N3O5/c1-14-18(6)23(19(33-13)15-20(30)34-26(7,8)9)29(12)25(32)21(16(2)3)27-24(31)22(17(4)5)28(10)11/h16-19,21-23H,14-15H2,1-13H3,(H,27,31)/p+1/fC26H52N3O5/h27-28H/q+1
InChI_3D	1S/C26H51N3O5/c1-14-18(6)23(19(33-13)15-20(30)34-26(7,8)9)29(12)25(32)21(16(2)3)27-24(31)22(17(4)5)28(10)11/h16-19,21-23H,14-15H2,1-13H3,(H,27,31)/p+1/t18-,19+,21-,22-,23-/m0/s1
AuxInfo	1/1/N:4,7,8,5,6,9,10,11,12,14,15,13,16,18,17,22,21,23,25,3,20,19,24,1,2,26,27,29,28,32,30,31,34,33/E:(2,3)(4,5)(7,8,9)(10,11)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s3;s4;s1;s2;s5s6s19;s7s8s20;s9s18;s23;s17s24;s10s11s12;s1s20;s2s13s24;s14s15s19;d1;d2;d3;s3s26;s16s25;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s27;s29;/rC:;-.866,2.2321,0;-.232,6.3301,0;-3.9641,3.866,0;-.134,-2.2321,0;1.2321,-1.866,0;1.366,2.0981,0;1.7321,.7321,0;-2.7321,2,0;.268,8.9282,0;.634,7.5622,0;-1.0981,8.5622,0;0,3.7321,0;-1.866,-1.2321,0;-2.2321,.134,0;-2.9641,5.5981,0;-.732,5.4641,0;-3.0981,3.366,0;-.5,-.866,0;0,1.7321,0;.366,-1.366,0;.866,1.2321,0;-2.2321,2.866,0;-1.7321,3.7321,0;-1.232,4.5981,0;-.232,8.0622,0;-.5,.866,0;-.866,3.2321,0;-1.366,-.366,0;1,0,0;-1.7321,1.7321,0;.768,6.3301,0;-.732,7.1962,0;-2.0981,5.0981,0;-3.7141,4.299,0;-4.2141,3.433,0;-4.3971,4.116,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-3.1651,2.25,0;-2.299,1.75,0;-2.9821,1.567,0;-.1651,9.1782,0;.701,8.6782,0;.518,9.3612,0;.884,7.9952,0;.384,7.1292,0;1.067,7.3122,0;-1.3481,8.1292,0;-.8481,8.9952,0;-1.5311,8.8122,0;.25,3.299,0;.433,3.9821,0;-.25,4.1651,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-2.7141,6.0311,0;-3.2141,5.1651,0;-3.3971,5.8481,0;-1.1651,5.7141,0;-.299,5.2141,0;-2.8481,3.799,0;-3.3481,2.933,0;-.75,-1.299,0;.25,2.1651,0;.616,-.933,0;.616,.799,0;-1.799,2.616,0;-2.1651,3.9821,0;-.799,4.3481,0;-1,.866,0;-1.116,.067,0;
Duplicates	CHEMBL5197739_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197739_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197739_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197739_p7.sdf