CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110823_p0 (11714)

Formula C₂₉H₃₈N₆O₆

MW 566.66

InChIKey ISLCYSSGWCRYTB-RBZXKLCMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.45

logP 1.6922

PSA 188.16

MR 158.356

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.04542

PM7_Total_Energy_ev -6965.51697

PM7_Electronic_Energy_ev -70922.89907

PM7_Dipole_Debye 2.81758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -0.008

PM7_COSMO_Area_square_ang 553.28

PM7_COSMO_Volue_cubic_ang 709.92

PM7_Electron_Affinity_ev 0.008

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 9.124

PM7_Global_Hardness_ev 4.562

PM7_Global_Softness_ev 0.21920210434020165

PM7_Chemical_Potential_ev -4.57

PM7_Electronigativity_ev 4.57

PM7_Back_Donation_Energy_ev -1.1405

PM7_Electrophilicity_ev 2.2890070144673387

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[2-[3-[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-oxo-imidazolidin-1-yl]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanamide

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)N

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)N

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)/f/h32-33H,31H2

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)/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:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.0038,.0279,0;7.1101,-.9665,0;6.0919,.4383,0;6.2962,-1.5564,0;5.278,-.1516,0;3.0905,5.0466,0;3.9603,3.5454,0;3.9603,5.5505,0;4.8301,4.0493,0;5.376,-1.152,0;3.095,4.0466,0;4.8345,5.0544,0;;.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;2.2297,3.5452,0;4.5663,-1.7388,0;1.5883,-.8097,0;3.5556,-5.228,0;1.3644,3.0439,0;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;.8631,3.9092,0;3.1698,-1.516,0;3.0503,-3.9072,0;-.5889,-.8082,0;-.3676,3.0413,0;1.7673,-2.5325,0;4.9799,-5.7174,0;2.0339,-2.5048,0;5.6997,5.5558,0;7.4086,.3213,0;7.5669,-1.1697,0;6.0409,.9357,0;6.3493,-2.0536,0;4.822,.0536,0;2.6568,5.2953,0;3.9604,3.0454,0;3.958,6.0505,0;5.2627,3.7987,0;-.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;2.4804,3.1126,0;1.979,3.9779,0;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;1.6151,2.6113,0;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;.3631,3.9084,0;1.1124,4.3426,0;3.3737,-1.0594,0;2.6455,-4.2006,0;5.699,6.0558,0;

Duplicates CHEMBL110823_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110823_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110823_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110823_p0.sdf

Formula	C₂₉H₃₈N₆O₆
MW	566.66
InChIKey	ISLCYSSGWCRYTB-RBZXKLCMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.45
logP	1.6922
PSA	188.16
MR	158.356
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.04542
PM7_Total_Energy_ev	-6965.51697
PM7_Electronic_Energy_ev	-70922.89907
PM7_Dipole_Debye	2.81758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-0.008
PM7_COSMO_Area_square_ang	553.28
PM7_COSMO_Volue_cubic_ang	709.92
PM7_Electron_Affinity_ev	0.008
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	9.124
PM7_Global_Hardness_ev	4.562
PM7_Global_Softness_ev	0.21920210434020165
PM7_Chemical_Potential_ev	-4.57
PM7_Electronigativity_ev	4.57
PM7_Back_Donation_Energy_ev	-1.1405
PM7_Electrophilicity_ev	2.2890070144673387
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[2-[3-[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-oxo-imidazolidin-1-yl]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanamide
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)N
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)N
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)/f/h32-33H,31H2
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)/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:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.0038,.0279,0;7.1101,-.9665,0;6.0919,.4383,0;6.2962,-1.5564,0;5.278,-.1516,0;3.0905,5.0466,0;3.9603,3.5454,0;3.9603,5.5505,0;4.8301,4.0493,0;5.376,-1.152,0;3.095,4.0466,0;4.8345,5.0544,0;;.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;2.2297,3.5452,0;4.5663,-1.7388,0;1.5883,-.8097,0;3.5556,-5.228,0;1.3644,3.0439,0;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;.8631,3.9092,0;3.1698,-1.516,0;3.0503,-3.9072,0;-.5889,-.8082,0;-.3676,3.0413,0;1.7673,-2.5325,0;4.9799,-5.7174,0;2.0339,-2.5048,0;5.6997,5.5558,0;7.4086,.3213,0;7.5669,-1.1697,0;6.0409,.9357,0;6.3493,-2.0536,0;4.822,.0536,0;2.6568,5.2953,0;3.9604,3.0454,0;3.958,6.0505,0;5.2627,3.7987,0;-.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;2.4804,3.1126,0;1.979,3.9779,0;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;1.6151,2.6113,0;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;.3631,3.9084,0;1.1124,4.3426,0;3.3737,-1.0594,0;2.6455,-4.2006,0;5.699,6.0558,0;
Duplicates	CHEMBL110823_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110823_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110823_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110823_p0.sdf