CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110823_p7 (11715)

Formula C₂₉H₃₉N₆O₆

MW 567.66

InChIKey ISLCYSSGWCRYTB-ATZZCSODNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.45

logP 0.2751

PSA 189.78

MR 159.614

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.15617

PM7_Total_Energy_ev -6972.49899

PM7_Electronic_Energy_ev -73094.59583

PM7_Dipole_Debye 25.09158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.397

PM7_LUMO_Energy_ev -3.849

PM7_COSMO_Area_square_ang 535.85

PM7_COSMO_Volue_cubic_ang 710.21

PM7_Electron_Affinity_ev 3.849

PM7_Ionization_Energy_ev 11.397

PM7_Energy_Gap_ev 7.548

PM7_Global_Hardness_ev 3.774

PM7_Global_Softness_ev 0.2649708532061473

PM7_Chemical_Potential_ev -7.623

PM7_Electronigativity_ev 7.623

PM7_Back_Donation_Energy_ev -0.9435

PM7_Electrophilicity_ev 7.698745230524643

OPENEYE_Name [(1~{S})-2-[3-[2-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-carbamoyl-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-4-oxo-imidazolidin-1-yl]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)CC(C)C)NC(=O)CN2C(=O)CN(C2)C(=O)C(Cc3ccc(cc3)O)[NH3+]

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)N1CC(=O)N(C1)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)Cc1ccccc1)[NH3+]

InChI 1/C29H38N6O6/c1-18(2)12-23(27(31)39)33-28(40)24(14-19-6-4-3-5-7-19)32-25(37)15-34-17-35(16-26(34)38)29(41)22(30)13-20-8-10-21(36)11-9-20/h3-11,18,22-24,36H,12-17,30H2,1-2H3,(H2,31,39)(H,32,37)(H,33,40)/p+1/fC29H39N6O6/h30,32-33H,31H2/q+1

InChI_3D 1S/C29H38N6O6/c1-18(2)12-23(27(31)39)33-28(40)24(14-19-6-4-3-5-7-19)32-25(37)15-34-17-35(16-26(34)38)29(41)22(30)13-20-8-10-21(36)11-9-20/h3-11,18,22-24,36H,12-17,30H2,1-2H3,(H2,31,39)(H,32,37)(H,33,40)/p+1/t22-,23-,24-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,25,22,23,24,18,19,29,10,11,12,26,27,28,15,13,16,17,14,33,32,34,35,30,31,41,38,36,39,40,37/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s13;;;;s11;s10;s15;;s14s22;s16s25;s17s23;s20s21s25;s13s19s24;s14s18s19;s16;s26;s15s28;s17s27;d13;d14;d15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s32;s32;s33;s33;s34;s35;s41;s33;/rC:7.0038,.0279,0;7.1101,-.9665,0;6.0919,.4383,0;6.2962,-1.5564,0;5.278,-.1516,0;-2.0998,5.0387,0;-2.965,3.5348,0;-2.9711,5.5399,0;-3.8363,4.036,0;5.376,-1.152,0;-2.1012,4.0386,0;-3.8438,5.0412,0;;.4992,2.5426,0;2.1751,-1.6194,0;4.8765,-4.7227,0;2.9469,-2.9125,0;-.3065,.9519,0;1.3131,.9519,0;2.2348,-5.7333,0;2.7401,-7.0542,0;-1.2344,3.54,0;4.5663,-1.7388,0;1.5883,-.8097,0;3.5556,-5.228,0;-.3676,3.0413,0;3.9634,-4.315,0;3.7566,-2.3257,0;3.1478,-6.1411,0;1.0014,0,0;.5007,1.5426,0;5.6862,-4.1359,0;.1311,3.9081,0;3.1698,-1.516,0;3.0503,-3.9072,0;-.5889,-.8082,0;1.3644,3.0439,0;1.7673,-2.5325,0;4.9799,-5.7174,0;2.0339,-2.5048,0;-4.7106,5.5398,0;7.4086,.3213,0;7.5669,-1.1697,0;6.0409,.9357,0;6.3493,-2.0536,0;4.822,.0536,0;-1.6668,5.2887,0;-2.9635,3.0348,0;-2.9704,6.0399,0;-4.2682,3.7841,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;2.4387,-5.2768,0;2.0309,-6.1899,0;1.7782,-5.5294,0;3.1966,-7.2581,0;2.2835,-6.8503,0;2.5362,-7.5107,0;-1.4837,3.1066,0;-.9851,3.9733,0;4.8597,-2.1437,0;4.2729,-1.334,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.0991,-5.0241,0;4.0122,-5.4319,0;-.617,2.6079,0;4.1673,-3.8584,0;4.0501,-2.7305,0;3.6044,-6.345,0;5.6345,-3.6386,0;6.1427,-4.3398,0;.5645,3.6587,0;-.3023,4.1574,0;3.3737,-1.0594,0;2.6455,-4.2006,0;-4.7113,6.0398,0;.3804,4.3415,0;

Duplicates CHEMBL110823_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110823_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110823_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110823_p7.sdf

Formula	C₂₉H₃₉N₆O₆
MW	567.66
InChIKey	ISLCYSSGWCRYTB-ATZZCSODNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.45
logP	0.2751
PSA	189.78
MR	159.614
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.15617
PM7_Total_Energy_ev	-6972.49899
PM7_Electronic_Energy_ev	-73094.59583
PM7_Dipole_Debye	25.09158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.397
PM7_LUMO_Energy_ev	-3.849
PM7_COSMO_Area_square_ang	535.85
PM7_COSMO_Volue_cubic_ang	710.21
PM7_Electron_Affinity_ev	3.849
PM7_Ionization_Energy_ev	11.397
PM7_Energy_Gap_ev	7.548
PM7_Global_Hardness_ev	3.774
PM7_Global_Softness_ev	0.2649708532061473
PM7_Chemical_Potential_ev	-7.623
PM7_Electronigativity_ev	7.623
PM7_Back_Donation_Energy_ev	-0.9435
PM7_Electrophilicity_ev	7.698745230524643
OPENEYE_Name	[(1~{S})-2-[3-[2-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-carbamoyl-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-4-oxo-imidazolidin-1-yl]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)CC(C)C)NC(=O)CN2C(=O)CN(C2)C(=O)C(Cc3ccc(cc3)O)[NH3+]
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)N1CC(=O)N(C1)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)Cc1ccccc1)[NH3+]
InChI	1/C29H38N6O6/c1-18(2)12-23(27(31)39)33-28(40)24(14-19-6-4-3-5-7-19)32-25(37)15-34-17-35(16-26(34)38)29(41)22(30)13-20-8-10-21(36)11-9-20/h3-11,18,22-24,36H,12-17,30H2,1-2H3,(H2,31,39)(H,32,37)(H,33,40)/p+1/fC29H39N6O6/h30,32-33H,31H2/q+1
InChI_3D	1S/C29H38N6O6/c1-18(2)12-23(27(31)39)33-28(40)24(14-19-6-4-3-5-7-19)32-25(37)15-34-17-35(16-26(34)38)29(41)22(30)13-20-8-10-21(36)11-9-20/h3-11,18,22-24,36H,12-17,30H2,1-2H3,(H2,31,39)(H,32,37)(H,33,40)/p+1/t22-,23-,24-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,25,22,23,24,18,19,29,10,11,12,26,27,28,15,13,16,17,14,33,32,34,35,30,31,41,38,36,39,40,37/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s13;;;;s11;s10;s15;;s14s22;s16s25;s17s23;s20s21s25;s13s19s24;s14s18s19;s16;s26;s15s28;s17s27;d13;d14;d15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s32;s32;s33;s33;s34;s35;s41;s33;/rC:7.0038,.0279,0;7.1101,-.9665,0;6.0919,.4383,0;6.2962,-1.5564,0;5.278,-.1516,0;-2.0998,5.0387,0;-2.965,3.5348,0;-2.9711,5.5399,0;-3.8363,4.036,0;5.376,-1.152,0;-2.1012,4.0386,0;-3.8438,5.0412,0;;.4992,2.5426,0;2.1751,-1.6194,0;4.8765,-4.7227,0;2.9469,-2.9125,0;-.3065,.9519,0;1.3131,.9519,0;2.2348,-5.7333,0;2.7401,-7.0542,0;-1.2344,3.54,0;4.5663,-1.7388,0;1.5883,-.8097,0;3.5556,-5.228,0;-.3676,3.0413,0;3.9634,-4.315,0;3.7566,-2.3257,0;3.1478,-6.1411,0;1.0014,0,0;.5007,1.5426,0;5.6862,-4.1359,0;.1311,3.9081,0;3.1698,-1.516,0;3.0503,-3.9072,0;-.5889,-.8082,0;1.3644,3.0439,0;1.7673,-2.5325,0;4.9799,-5.7174,0;2.0339,-2.5048,0;-4.7106,5.5398,0;7.4086,.3213,0;7.5669,-1.1697,0;6.0409,.9357,0;6.3493,-2.0536,0;4.822,.0536,0;-1.6668,5.2887,0;-2.9635,3.0348,0;-2.9704,6.0399,0;-4.2682,3.7841,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;2.4387,-5.2768,0;2.0309,-6.1899,0;1.7782,-5.5294,0;3.1966,-7.2581,0;2.2835,-6.8503,0;2.5362,-7.5107,0;-1.4837,3.1066,0;-.9851,3.9733,0;4.8597,-2.1437,0;4.2729,-1.334,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.0991,-5.0241,0;4.0122,-5.4319,0;-.617,2.6079,0;4.1673,-3.8584,0;4.0501,-2.7305,0;3.6044,-6.345,0;5.6345,-3.6386,0;6.1427,-4.3398,0;.5645,3.6587,0;-.3023,4.1574,0;3.3737,-1.0594,0;2.6455,-4.2006,0;-4.7113,6.0398,0;.3804,4.3415,0;
Duplicates	CHEMBL110823_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110823_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110823_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110823_p7.sdf