CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112261 (13424)

Formula C₃₅H₄₃BrN₄O₆

MW 695.65

InChIKey ZSGAOIDLHPQPEQ-GRVLGKMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 46

Number_Rings 3

Number_Bonds 91

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.45

logP 5.4275

PSA 159.85

MR 179.153

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.26706

PM7_Total_Energy_ev -7619.88887

PM7_Electronic_Energy_ev -80608.58644

PM7_Dipole_Debye 5.73299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 659.88

PM7_COSMO_Volue_cubic_ang 820.22

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 9.152

PM7_Global_Hardness_ev 4.576

PM7_Global_Softness_ev 0.21853146853146854

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -1.144

PM7_Electrophilicity_ev 2.440458479020979

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(3~{S},4~{S})-5-[(4-bromophenyl)methoxy]-4-[(2,2-diphenylacetyl)amino]-3-hydroxy-pentanoyl]amino]propanoyl]amino]-4-methyl-pentanamide

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)NC(COCc3ccc(cc3)Br)C(CC(=O)NC(C(=O)NC(C(=O)N)CC(C)C)C)O

Canonical_SMILES CC(C[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)C[C@@H]([C@@H](NC(=O)C(c1ccccc1)c1ccccc1)COCc1ccc(cc1)Br)O)C)C

InChI 1/C35H43BrN4O6/c1-22(2)18-28(33(37)43)39-34(44)23(3)38-31(42)19-30(41)29(21-46-20-24-14-16-27(36)17-15-24)40-35(45)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,22-23,28-30,32,41H,18-21H2,1-3H3,(H2,37,43)(H,38,42)(H,39,44)(H,40,45)/f/h38-40H,37H2

InChI_3D 1S/C35H43BrN4O6/c1-22(2)18-28(33(37)43)39-34(44)23(3)38-31(42)19-30(41)29(21-46-20-24-14-16-27(36)17-15-24)40-35(45)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,22-23,28-30,32,41H,18-21H2,1-3H3,(H2,37,43)(H,38,42)(H,39,44)(H,40,45)/t23-,28-,29-,30-/m0/s1

AuxInfo 1/1/N:24,25,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,28,27,26,29,33,32,15,16,17,18,31,34,35,19,30,21,22,20,46,36,37,38,39,44,40,42,43,41,45/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(25,26)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;;;;;;s15;s19;;;s16s17s20;s21s28;s22s23;s24s25s28;s29;s27s34;s21;s19s32;s22s31;s20s34;d19;d20;d21;d22;s35;s26s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s36;s37;s38;s39;s44;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.0233,0;.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0181,0;.8675,6.0181,0;3.9975,5.0269,0;3.9975,6.7619,0;5.0027,5.0269,0;5.0027,6.7619,0;3.5,5.8944,0;0,2.0104,0;0,5.5104,0;5.5104,5.8944,0;2.5,-.1056,0;1,3.7604,0;2.5,-5.1056,0;1.634,-2.6056,0;.634,-1.6056,0;4.5,-3.1056,0;5.5,-4.1056,0;2.5,5.8944,0;2.5,.8944,0;3.5,-4.1056,0;2.5,3.8944,0;0,3.7604,0;2.5,-4.1056,0;1.634,-1.6056,0;4.5,-4.1056,0;2.5,2.8944,0;2.5,1.8944,0;1.634,-5.6056,0;1.634,-.6056,0;2.5,-3.1056,0;1.5,2.8944,0;3.366,-.6056,0;1.5,4.6264,0;3.366,-5.6056,0;.768,-3.1056,0;3.5,1.8944,0;2.5,4.8944,0;6.5104,5.8944,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;3.7469,4.5942,0;3.7469,7.1945,0;5.2514,4.5931,0;5.2514,7.1956,0;.634,-1.1056,0;.634,-2.1056,0;.134,-1.6056,0;4,-3.1056,0;4.5,-2.6056,0;5,-3.1056,0;5.5,-3.6056,0;5.5,-4.6056,0;6,-4.1056,0;2,5.8944,0;2.5,6.3944,0;3,.8944,0;2,.8944,0;3.5,-3.6056,0;3.5,-4.6056,0;2,3.8944,0;3,3.8944,0;-.5,3.7604,0;2,-4.1056,0;2.134,-1.6056,0;4.5,-4.6056,0;3,2.8944,0;2,1.8944,0;1.201,-5.3556,0;1.634,-6.1056,0;1.201,-.3556,0;2.933,-2.8556,0;1.25,2.4614,0;3.75,1.4614,0;

Duplicates CHEMBL112261

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112261.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112261.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112261.sdf

Formula	C₃₅H₄₃BrN₄O₆
MW	695.65
InChIKey	ZSGAOIDLHPQPEQ-GRVLGKMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	46
Number_Rings	3
Number_Bonds	91
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.45
logP	5.4275
PSA	159.85
MR	179.153
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.26706
PM7_Total_Energy_ev	-7619.88887
PM7_Electronic_Energy_ev	-80608.58644
PM7_Dipole_Debye	5.73299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	659.88
PM7_COSMO_Volue_cubic_ang	820.22
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	9.152
PM7_Global_Hardness_ev	4.576
PM7_Global_Softness_ev	0.21853146853146854
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-1.144
PM7_Electrophilicity_ev	2.440458479020979
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(3~{S},4~{S})-5-[(4-bromophenyl)methoxy]-4-[(2,2-diphenylacetyl)amino]-3-hydroxy-pentanoyl]amino]propanoyl]amino]-4-methyl-pentanamide
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)NC(COCc3ccc(cc3)Br)C(CC(=O)NC(C(=O)NC(C(=O)N)CC(C)C)C)O
Canonical_SMILES	CC(C[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)C[C@@H]([C@@H](NC(=O)C(c1ccccc1)c1ccccc1)COCc1ccc(cc1)Br)O)C)C
InChI	1/C35H43BrN4O6/c1-22(2)18-28(33(37)43)39-34(44)23(3)38-31(42)19-30(41)29(21-46-20-24-14-16-27(36)17-15-24)40-35(45)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,22-23,28-30,32,41H,18-21H2,1-3H3,(H2,37,43)(H,38,42)(H,39,44)(H,40,45)/f/h38-40H,37H2
InChI_3D	1S/C35H43BrN4O6/c1-22(2)18-28(33(37)43)39-34(44)23(3)38-31(42)19-30(41)29(21-46-20-24-14-16-27(36)17-15-24)40-35(45)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,22-23,28-30,32,41H,18-21H2,1-3H3,(H2,37,43)(H,38,42)(H,39,44)(H,40,45)/t23-,28-,29-,30-/m0/s1
AuxInfo	1/1/N:24,25,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,28,27,26,29,33,32,15,16,17,18,31,34,35,19,30,21,22,20,46,36,37,38,39,44,40,42,43,41,45/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(25,26)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;;;;;;s15;s19;;;s16s17s20;s21s28;s22s23;s24s25s28;s29;s27s34;s21;s19s32;s22s31;s20s34;d19;d20;d21;d22;s35;s26s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s36;s37;s38;s39;s44;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.0233,0;.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0181,0;.8675,6.0181,0;3.9975,5.0269,0;3.9975,6.7619,0;5.0027,5.0269,0;5.0027,6.7619,0;3.5,5.8944,0;0,2.0104,0;0,5.5104,0;5.5104,5.8944,0;2.5,-.1056,0;1,3.7604,0;2.5,-5.1056,0;1.634,-2.6056,0;.634,-1.6056,0;4.5,-3.1056,0;5.5,-4.1056,0;2.5,5.8944,0;2.5,.8944,0;3.5,-4.1056,0;2.5,3.8944,0;0,3.7604,0;2.5,-4.1056,0;1.634,-1.6056,0;4.5,-4.1056,0;2.5,2.8944,0;2.5,1.8944,0;1.634,-5.6056,0;1.634,-.6056,0;2.5,-3.1056,0;1.5,2.8944,0;3.366,-.6056,0;1.5,4.6264,0;3.366,-5.6056,0;.768,-3.1056,0;3.5,1.8944,0;2.5,4.8944,0;6.5104,5.8944,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;3.7469,4.5942,0;3.7469,7.1945,0;5.2514,4.5931,0;5.2514,7.1956,0;.634,-1.1056,0;.634,-2.1056,0;.134,-1.6056,0;4,-3.1056,0;4.5,-2.6056,0;5,-3.1056,0;5.5,-3.6056,0;5.5,-4.6056,0;6,-4.1056,0;2,5.8944,0;2.5,6.3944,0;3,.8944,0;2,.8944,0;3.5,-3.6056,0;3.5,-4.6056,0;2,3.8944,0;3,3.8944,0;-.5,3.7604,0;2,-4.1056,0;2.134,-1.6056,0;4.5,-4.6056,0;3,2.8944,0;2,1.8944,0;1.201,-5.3556,0;1.634,-6.1056,0;1.201,-.3556,0;2.933,-2.8556,0;1.25,2.4614,0;3.75,1.4614,0;
Duplicates	CHEMBL112261
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112261.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112261.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112261.sdf