CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196759 (2539584)

Formula C₃₆H₅₀N₄O₆

MW 634.81

InChIKey AEKCYLCKBMCKDQ-YOOLIYLNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 46

Number_Rings 3

Number_Bonds 98

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.18

logP 4.8348

PSA 146

MR 177.672

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.07022

PM7_Total_Energy_ev -7614.74136

PM7_Electronic_Energy_ev -92195.0115

PM7_Dipole_Debye 4.66953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.442

PM7_LUMO_Energy_ev 0.045

PM7_COSMO_Area_square_ang 584.73

PM7_COSMO_Volue_cubic_ang 853.72

PM7_Electron_Affinity_ev -0.045

PM7_Ionization_Energy_ev 9.442

PM7_Energy_Gap_ev 9.487

PM7_Global_Hardness_ev 4.7435

PM7_Global_Softness_ev 0.21081479919890375

PM7_Chemical_Potential_ev -4.6985

PM7_Electronigativity_ev 4.6985

PM7_Back_Donation_Energy_ev -1.185875

PM7_Electrophilicity_ev 2.3269634499841887

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-acetamido-4-phenyl-butanoyl]amino]-~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-3-methyl-1-[(2~{S})-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]-4-methyl-pentanamide

SMILES c1ccc(cc1)CCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)C2(CO2)C)CC(C)C)Cc3ccccc3)CC(C)C)NC(=O)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@]1(C)CO1)CC(C)C)Cc1ccccc1)NC(=O)[C@@H](NC(=O)C)CCc1ccccc1)C

InChI 1/C36H50N4O6/c1-23(2)19-29(32(42)36(6)22-46-36)38-35(45)31(21-27-15-11-8-12-16-27)40-34(44)30(20-24(3)4)39-33(43)28(37-25(5)41)18-17-26-13-9-7-10-14-26/h7-16,23-24,28-31H,17-22H2,1-6H3,(H,37,41)(H,38,45)(H,39,43)(H,40,44)/f/h37-40H

InChI_3D 1S/C36H50N4O6/c1-23(2)19-29(32(42)36(6)22-46-36)38-35(45)31(21-27-15-11-8-12-16-27)40-34(44)30(20-24(3)4)39-33(43)28(37-25(5)41)18-17-26-13-9-7-10-14-26/h7-16,23-24,28-31H,17-22H2,1-6H3,(H,37,41)(H,38,45)(H,39,43)(H,40,44)/t28-,29-,30-,31-,36-/m0/s1

AuxInfo 1/1/N:22,23,24,25,20,21,1,2,3,4,5,6,7,8,9,10,26,28,29,30,27,18,35,36,14,11,12,33,31,34,32,13,16,17,15,19,38,37,40,39,42,41,44,45,43,46/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13s18;s14;s19;;;;;s11;s12;s26;;;s13s29;s15s27;s16s28;s17s30;s22s23s29;s24s25s30;s15s31;s14s33;s17s32;s16s34;d13;d14;d15;d16;d17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:-3.4004,1.5499,0;7.1731,.5155,0;-3.7445,2.4889,0;-2.4162,1.3727,0;6.2341,.1714,0;7.3503,1.4997,0;-3.0978,3.2585,0;-1.7695,2.1423,0;5.4646,.8181,0;6.5808,2.1463,0;-2.1071,3.0891,0;5.634,1.8088,0;1.9399,.3413,0;-.7683,7.0138,0;3.0075,1.4035,0;.5885,4.7425,0;3.0596,3.7971,0;;1,0,0;-1.5338,7.6572,0;1.3033,-1.7235,0;4.88,-.8231,0;3.5933,-2.3543,0;2.8152,6.615,0;4.2241,6.7372,0;-1.4637,3.8546,0;4.2942,2.9347,0;-.8204,4.6202,0;3.4711,-.9453,0;2.9374,5.206,0;2.7055,-.302,0;3.6509,2.1691,0;-.177,5.3858,0;2.2941,4.4405,0;4.2367,-1.5887,0;3.5807,5.9716,0;3.3489,.4636,0;-.9426,6.0291,0;2.8853,2.8124,0;1.5285,5.0838,0;2.1143,1.326,0;.1717,7.3552,0;2.0228,1.5779,0;.4142,3.7578,0;3.9996,4.1385,0;.5,.8682,0;-3.7221,1.1672,0;7.5559,.1938,0;-4.237,2.5754,0;-2.2462,.9025,0;6.1476,-.3211,0;7.8205,1.6696,0;-3.2699,3.7279,0;-1.2775,2.0536,0;4.9951,.646,0;6.6694,2.6384,0;-.0866,-.4924,0;-.47,.1707,0;-1.2122,8.04,0;-1.8555,7.2744,0;-1.9166,7.9788,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;5.2628,-1.1448,0;4.4972,-.5014,0;5.2017,-.4403,0;3.9761,-2.6759,0;3.2105,-2.0326,0;3.2717,-2.7371,0;2.4935,6.2322,0;3.1368,6.9978,0;2.4324,6.9366,0;3.8413,7.0589,0;4.6069,6.4155,0;4.5458,7.12,0;-1.8465,4.1763,0;-1.0809,3.533,0;3.9114,3.2563,0;4.6159,3.3175,0;-1.2032,4.9419,0;-.4376,4.2986,0;3.7928,-.5626,0;3.1494,-1.3281,0;2.5546,5.5277,0;3.3202,4.8844,0;2.3838,-.6848,0;4.0337,1.8474,0;.1446,5.7686,0;1.9724,4.0577,0;4.6195,-1.9104,0;3.9635,5.6499,0;3.8412,.3764,0;-1.4126,5.8585,0;2.4153,2.6418,0;1.6157,5.5761,0;

Duplicates CHEMBL5196759

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196759.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196759.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196759.sdf

Formula	C₃₆H₅₀N₄O₆
MW	634.81
InChIKey	AEKCYLCKBMCKDQ-YOOLIYLNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	46
Number_Rings	3
Number_Bonds	98
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.18
logP	4.8348
PSA	146
MR	177.672
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.07022
PM7_Total_Energy_ev	-7614.74136
PM7_Electronic_Energy_ev	-92195.0115
PM7_Dipole_Debye	4.66953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.442
PM7_LUMO_Energy_ev	0.045
PM7_COSMO_Area_square_ang	584.73
PM7_COSMO_Volue_cubic_ang	853.72
PM7_Electron_Affinity_ev	-0.045
PM7_Ionization_Energy_ev	9.442
PM7_Energy_Gap_ev	9.487
PM7_Global_Hardness_ev	4.7435
PM7_Global_Softness_ev	0.21081479919890375
PM7_Chemical_Potential_ev	-4.6985
PM7_Electronigativity_ev	4.6985
PM7_Back_Donation_Energy_ev	-1.185875
PM7_Electrophilicity_ev	2.3269634499841887
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-acetamido-4-phenyl-butanoyl]amino]-~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-3-methyl-1-[(2~{S})-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]-4-methyl-pentanamide
SMILES	c1ccc(cc1)CCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)C2(CO2)C)CC(C)C)Cc3ccccc3)CC(C)C)NC(=O)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@]1(C)CO1)CC(C)C)Cc1ccccc1)NC(=O)[C@@H](NC(=O)C)CCc1ccccc1)C
InChI	1/C36H50N4O6/c1-23(2)19-29(32(42)36(6)22-46-36)38-35(45)31(21-27-15-11-8-12-16-27)40-34(44)30(20-24(3)4)39-33(43)28(37-25(5)41)18-17-26-13-9-7-10-14-26/h7-16,23-24,28-31H,17-22H2,1-6H3,(H,37,41)(H,38,45)(H,39,43)(H,40,44)/f/h37-40H
InChI_3D	1S/C36H50N4O6/c1-23(2)19-29(32(42)36(6)22-46-36)38-35(45)31(21-27-15-11-8-12-16-27)40-34(44)30(20-24(3)4)39-33(43)28(37-25(5)41)18-17-26-13-9-7-10-14-26/h7-16,23-24,28-31H,17-22H2,1-6H3,(H,37,41)(H,38,45)(H,39,43)(H,40,44)/t28-,29-,30-,31-,36-/m0/s1
AuxInfo	1/1/N:22,23,24,25,20,21,1,2,3,4,5,6,7,8,9,10,26,28,29,30,27,18,35,36,14,11,12,33,31,34,32,13,16,17,15,19,38,37,40,39,42,41,44,45,43,46/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13s18;s14;s19;;;;;s11;s12;s26;;;s13s29;s15s27;s16s28;s17s30;s22s23s29;s24s25s30;s15s31;s14s33;s17s32;s16s34;d13;d14;d15;d16;d17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:-3.4004,1.5499,0;7.1731,.5155,0;-3.7445,2.4889,0;-2.4162,1.3727,0;6.2341,.1714,0;7.3503,1.4997,0;-3.0978,3.2585,0;-1.7695,2.1423,0;5.4646,.8181,0;6.5808,2.1463,0;-2.1071,3.0891,0;5.634,1.8088,0;1.9399,.3413,0;-.7683,7.0138,0;3.0075,1.4035,0;.5885,4.7425,0;3.0596,3.7971,0;;1,0,0;-1.5338,7.6572,0;1.3033,-1.7235,0;4.88,-.8231,0;3.5933,-2.3543,0;2.8152,6.615,0;4.2241,6.7372,0;-1.4637,3.8546,0;4.2942,2.9347,0;-.8204,4.6202,0;3.4711,-.9453,0;2.9374,5.206,0;2.7055,-.302,0;3.6509,2.1691,0;-.177,5.3858,0;2.2941,4.4405,0;4.2367,-1.5887,0;3.5807,5.9716,0;3.3489,.4636,0;-.9426,6.0291,0;2.8853,2.8124,0;1.5285,5.0838,0;2.1143,1.326,0;.1717,7.3552,0;2.0228,1.5779,0;.4142,3.7578,0;3.9996,4.1385,0;.5,.8682,0;-3.7221,1.1672,0;7.5559,.1938,0;-4.237,2.5754,0;-2.2462,.9025,0;6.1476,-.3211,0;7.8205,1.6696,0;-3.2699,3.7279,0;-1.2775,2.0536,0;4.9951,.646,0;6.6694,2.6384,0;-.0866,-.4924,0;-.47,.1707,0;-1.2122,8.04,0;-1.8555,7.2744,0;-1.9166,7.9788,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;5.2628,-1.1448,0;4.4972,-.5014,0;5.2017,-.4403,0;3.9761,-2.6759,0;3.2105,-2.0326,0;3.2717,-2.7371,0;2.4935,6.2322,0;3.1368,6.9978,0;2.4324,6.9366,0;3.8413,7.0589,0;4.6069,6.4155,0;4.5458,7.12,0;-1.8465,4.1763,0;-1.0809,3.533,0;3.9114,3.2563,0;4.6159,3.3175,0;-1.2032,4.9419,0;-.4376,4.2986,0;3.7928,-.5626,0;3.1494,-1.3281,0;2.5546,5.5277,0;3.3202,4.8844,0;2.3838,-.6848,0;4.0337,1.8474,0;.1446,5.7686,0;1.9724,4.0577,0;4.6195,-1.9104,0;3.9635,5.6499,0;3.8412,.3764,0;-1.4126,5.8585,0;2.4153,2.6418,0;1.6157,5.5761,0;
Duplicates	CHEMBL5196759
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196759.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196759.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196759.sdf