CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104538 (4723)

Formula C₃₄H₅₀N₄O₅

MW 594.79

InChIKey GHRJLZLPJSUIDV-RFRUAJOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 95

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.7

logP 5.18

PSA 120

MR 177.854

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.89841

PM7_Total_Energy_ev -7074.43312

PM7_Electronic_Energy_ev -82595.51015

PM7_Dipole_Debye 3.24234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.183

PM7_LUMO_Energy_ev 0.232

PM7_COSMO_Area_square_ang 571.17

PM7_COSMO_Volue_cubic_ang 777.83

PM7_Electron_Affinity_ev -0.232

PM7_Ionization_Energy_ev 9.183

PM7_Energy_Gap_ev 9.415

PM7_Global_Hardness_ev 4.7075

PM7_Global_Softness_ev 0.21242697822623474

PM7_Chemical_Potential_ev -4.4755

PM7_Electronigativity_ev 4.4755

PM7_Back_Donation_Energy_ev -1.176875

PM7_Electrophilicity_ev 2.1274668348380246

OPENEYE_Name (2~{S})-~{N}-[(1~{S},3~{S},4~{S})-4-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1-isobutyl-5-phenyl-pentyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide

SMILES c1ccc(cc1)CC(C(CC(CC(C)C)NC(=O)C(C(C)C)N2C(=O)NCCC2)O)NC(=O)COc3c(cccc3C)C

Canonical_SMILES O[C@H]([C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)C[C@@H](NC(=O)[C@@H](N1CCCNC1=O)C(C)C)CC(C)C

InChI 1/C34H50N4O5/c1-22(2)18-27(36-33(41)31(23(3)4)38-17-11-16-35-34(38)42)20-29(39)28(19-26-14-8-7-9-15-26)37-30(40)21-43-32-24(5)12-10-13-25(32)6/h7-10,12-15,22-23,27-29,31,39H,11,16-21H2,1-6H3,(H,35,42)(H,36,41)(H,37,40)/f/h35-37H

InChI_3D 1S/C34H50N4O5/c1-22(2)18-27(36-33(41)31(23(3)4)38-17-11-16-35-34(38)42)20-29(39)28(19-26-14-8-7-9-15-26)37-30(40)21-43-32-24(5)12-10-13-25(32)6/h7-10,12-15,22-23,27-29,31,39H,11,16-21H2,1-6H3,(H,35,42)(H,36,41)(H,37,40)/t27-,28-,29-,31-/m0/s1

AuxInfo 1/1/N:21,22,23,24,19,20,1,2,3,4,16,7,8,5,6,17,18,27,25,28,26,30,31,10,11,9,33,32,34,14,29,12,15,13,35,38,37,36,42,40,41,39,43/E:(1,2)(3,4)(5,6)(8,9)(12,13)(14,15)(24,25)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;;;s16;s16;s10;s11;;;;;s9;s14;;;s15;s21s22s27;s23s24s29;s25;s27s28;s28s32;s13s17;s13s18s29;s14s32;s15s33;d13;d14;d15;s34;s12s26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s37;s38;s42;/rC:10.6689,-2.2855,0;10.6731,-1.2855,0;9.8036,-2.7868,0;11.9637,3.182,0;9.8033,-.7817,0;8.9337,-2.283,0;11.465,2.3152,0;11.4674,4.0502,0;8.9292,-1.2779,0;10.4598,2.3166,0;10.4622,4.0516,0;9.9533,3.1848,0;1.7348,1.0051,0;7.2009,1.4565,0;3.1013,.3641,0;;0,1.0051,0;.8674,-.4976,0;9.9612,1.4498,0;9.966,4.9198,0;3.3731,3.0958,0;2.0065,2.7317,0;2.9643,-1.8677,0;1.5977,-2.2319,0;8.0639,-.7767,0;7.7021,2.3219,0;3.7372,1.7293,0;5.4679,.7269,0;2.6001,-.5012,0;2.8719,2.2305,0;2.0989,-1.3665,0;7.1985,-.2755,0;4.6025,1.2281,0;6.3332,.2257,0;.8674,1.5126,0;1.7348,0,0;7.6997,.5898,0;4.1013,.3628,0;2.6023,1.5026,0;6.2009,1.4579,0;2.6025,1.2309,0;5.832,-.6396,0;8.2033,3.1872,0;11.1015,-2.5361,0;11.1069,-1.0367,0;9.8036,-3.2868,0;12.4637,3.1813,0;9.8055,-.2817,0;8.5011,-2.5337,0;11.715,1.8822,0;11.7186,4.4825,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;9.5278,1.6991,0;10.3946,1.2005,0;9.7119,1.0164,0;9.5319,4.6717,0;10.4001,5.1679,0;9.7178,5.3539,0;3.8057,2.8452,0;2.9404,3.3464,0;3.6237,3.5285,0;2.2571,3.1643,0;1.7559,2.299,0;1.5739,2.9823,0;3.2149,-1.4351,0;2.7137,-2.3004,0;3.3969,-2.1183,0;2.0304,-2.4825,0;1.1651,-1.9813,0;1.3471,-2.6645,0;8.3145,-.344,0;7.8133,-1.2094,0;7.2695,2.5725,0;8.1348,2.0713,0;3.4866,1.2966,0;3.9878,2.1619,0;5.2173,.2942,0;5.7185,1.1596,0;3.0328,-.7518,0;2.6213,1.7978,0;1.6663,-1.1159,0;6.9479,-.7082,0;4.8531,1.6608,0;6.5838,.6584,0;.8674,2.0126,0;8.1997,.5891,0;4.3507,-.0706,0;5.332,-.639,0;

Duplicates CHEMBL104538

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104538.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104538.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104538.sdf

Formula	C₃₄H₅₀N₄O₅
MW	594.79
InChIKey	GHRJLZLPJSUIDV-RFRUAJOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	95
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.7
logP	5.18
PSA	120
MR	177.854
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.89841
PM7_Total_Energy_ev	-7074.43312
PM7_Electronic_Energy_ev	-82595.51015
PM7_Dipole_Debye	3.24234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.183
PM7_LUMO_Energy_ev	0.232
PM7_COSMO_Area_square_ang	571.17
PM7_COSMO_Volue_cubic_ang	777.83
PM7_Electron_Affinity_ev	-0.232
PM7_Ionization_Energy_ev	9.183
PM7_Energy_Gap_ev	9.415
PM7_Global_Hardness_ev	4.7075
PM7_Global_Softness_ev	0.21242697822623474
PM7_Chemical_Potential_ev	-4.4755
PM7_Electronigativity_ev	4.4755
PM7_Back_Donation_Energy_ev	-1.176875
PM7_Electrophilicity_ev	2.1274668348380246
OPENEYE_Name	(2~{S})-~{N}-[(1~{S},3~{S},4~{S})-4-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1-isobutyl-5-phenyl-pentyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide
SMILES	c1ccc(cc1)CC(C(CC(CC(C)C)NC(=O)C(C(C)C)N2C(=O)NCCC2)O)NC(=O)COc3c(cccc3C)C
Canonical_SMILES	O[C@H]([C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)C[C@@H](NC(=O)[C@@H](N1CCCNC1=O)C(C)C)CC(C)C
InChI	1/C34H50N4O5/c1-22(2)18-27(36-33(41)31(23(3)4)38-17-11-16-35-34(38)42)20-29(39)28(19-26-14-8-7-9-15-26)37-30(40)21-43-32-24(5)12-10-13-25(32)6/h7-10,12-15,22-23,27-29,31,39H,11,16-21H2,1-6H3,(H,35,42)(H,36,41)(H,37,40)/f/h35-37H
InChI_3D	1S/C34H50N4O5/c1-22(2)18-27(36-33(41)31(23(3)4)38-17-11-16-35-34(38)42)20-29(39)28(19-26-14-8-7-9-15-26)37-30(40)21-43-32-24(5)12-10-13-25(32)6/h7-10,12-15,22-23,27-29,31,39H,11,16-21H2,1-6H3,(H,35,42)(H,36,41)(H,37,40)/t27-,28-,29-,31-/m0/s1
AuxInfo	1/1/N:21,22,23,24,19,20,1,2,3,4,16,7,8,5,6,17,18,27,25,28,26,30,31,10,11,9,33,32,34,14,29,12,15,13,35,38,37,36,42,40,41,39,43/E:(1,2)(3,4)(5,6)(8,9)(12,13)(14,15)(24,25)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;;;s16;s16;s10;s11;;;;;s9;s14;;;s15;s21s22s27;s23s24s29;s25;s27s28;s28s32;s13s17;s13s18s29;s14s32;s15s33;d13;d14;d15;s34;s12s26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s37;s38;s42;/rC:10.6689,-2.2855,0;10.6731,-1.2855,0;9.8036,-2.7868,0;11.9637,3.182,0;9.8033,-.7817,0;8.9337,-2.283,0;11.465,2.3152,0;11.4674,4.0502,0;8.9292,-1.2779,0;10.4598,2.3166,0;10.4622,4.0516,0;9.9533,3.1848,0;1.7348,1.0051,0;7.2009,1.4565,0;3.1013,.3641,0;;0,1.0051,0;.8674,-.4976,0;9.9612,1.4498,0;9.966,4.9198,0;3.3731,3.0958,0;2.0065,2.7317,0;2.9643,-1.8677,0;1.5977,-2.2319,0;8.0639,-.7767,0;7.7021,2.3219,0;3.7372,1.7293,0;5.4679,.7269,0;2.6001,-.5012,0;2.8719,2.2305,0;2.0989,-1.3665,0;7.1985,-.2755,0;4.6025,1.2281,0;6.3332,.2257,0;.8674,1.5126,0;1.7348,0,0;7.6997,.5898,0;4.1013,.3628,0;2.6023,1.5026,0;6.2009,1.4579,0;2.6025,1.2309,0;5.832,-.6396,0;8.2033,3.1872,0;11.1015,-2.5361,0;11.1069,-1.0367,0;9.8036,-3.2868,0;12.4637,3.1813,0;9.8055,-.2817,0;8.5011,-2.5337,0;11.715,1.8822,0;11.7186,4.4825,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;9.5278,1.6991,0;10.3946,1.2005,0;9.7119,1.0164,0;9.5319,4.6717,0;10.4001,5.1679,0;9.7178,5.3539,0;3.8057,2.8452,0;2.9404,3.3464,0;3.6237,3.5285,0;2.2571,3.1643,0;1.7559,2.299,0;1.5739,2.9823,0;3.2149,-1.4351,0;2.7137,-2.3004,0;3.3969,-2.1183,0;2.0304,-2.4825,0;1.1651,-1.9813,0;1.3471,-2.6645,0;8.3145,-.344,0;7.8133,-1.2094,0;7.2695,2.5725,0;8.1348,2.0713,0;3.4866,1.2966,0;3.9878,2.1619,0;5.2173,.2942,0;5.7185,1.1596,0;3.0328,-.7518,0;2.6213,1.7978,0;1.6663,-1.1159,0;6.9479,-.7082,0;4.8531,1.6608,0;6.5838,.6584,0;.8674,2.0126,0;8.1997,.5891,0;4.3507,-.0706,0;5.332,-.639,0;
Duplicates	CHEMBL104538
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104538.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104538.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104538.sdf