CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199194_p0 (2542145)

Formula C₄₂H₄₈N₄O₇

MW 720.86

InChIKey NSNUEFGGCSNMHU-XAIUAXLWNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 53

Number_Rings 5

Number_Bonds 105

Rotat_Bonds 23

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.85

logP 6.6879

PSA 165

MR 203.199

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.65679

PM7_Total_Energy_ev -8618.21009

PM7_Electronic_Energy_ev -106755.90124

PM7_Dipole_Debye 4.84315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.229

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 643.54

PM7_COSMO_Volue_cubic_ang 917.62

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 8.229

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -4.2775

PM7_Electronigativity_ev 4.2775

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 2.3151975515626977

OPENEYE_Name benzyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-5-(4-benzyloxyphenoxy)-2-hydroxy-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-indol-3-yl)propanoate

SMILES c1ccc(cc1)COc2ccc(cc2)OCCC(C(C(=O)NC(C(=O)NC(C(=O)OCc3ccccc3)Cc4c[nH]c5c4cccc5)CC(C)C)O)N

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2)NC(=O)[C@H]([C@@H](CCOc1ccc(cc1)OCc1ccccc1)N)O)C

InChI 1/C42H48N4O7/c1-28(2)23-37(45-41(49)39(47)35(43)21-22-51-32-17-19-33(20-18-32)52-26-29-11-5-3-6-12-29)40(48)46-38(42(50)53-27-30-13-7-4-8-14-30)24-31-25-44-36-16-10-9-15-34(31)36/h3-20,25,28,35,37-39,44,47H,21-24,26-27,43H2,1-2H3,(H,45,49)(H,46,48)/f/h45-46H

InChI_3D 1S/C42H48N4O7/c1-28(2)23-37(45-41(49)39(47)35(43)21-22-51-32-17-19-33(20-18-32)52-26-29-11-5-3-6-12-29)40(48)46-38(42(50)53-27-30-13-7-4-8-14-30)24-31-25-44-36-16-10-9-15-34(31)36/h3-20,25,28,35,37-39,44,47H,21-24,26-27,43H2,1-2H3,(H,45,49)(H,46,48)/t35-,37+,38+,39+/m1/s1

AuxInfo 1/1/N:30,31,1,2,4,5,6,7,3,8,10,11,12,13,9,14,17,18,15,16,35,37,36,32,19,33,34,41,21,22,23,26,25,20,42,24,38,40,39,27,28,29,44,43,45,46,50,47,48,49,52,51,53/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(19,20)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;;d15;s16;;d9;d10s11;d12s13;d19s20;d14s20;s15d16;s17d18;;;;;;s23;s21;s22;;;s35;s27s36;s28;s29s32;s30s31s36;s35s39;s19s24;s42;s28s38;s27s40;d27;d28;d29;s39;s25s33;s26s37;s29s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s44;s44;s45;s46;s50;/rC:-9.1875,-1.328,0;7.2825,-.3935,0;;-9.3983,-2.3055,0;-8.2373,-1.0162,0;6.3049,-.1827,0;7.5942,-1.3437,0;0,1.0058,0;.868,-.4978,0;-8.6513,-2.9782,0;-7.4903,-1.6889,0;5.6323,-.9297,0;6.9216,-2.0907,0;.868,1.5138,0;-4.515,-4.374,0;-5.0511,-2.7239,0;-3.559,-4.0634,0;-4.0951,-2.4133,0;3.2858,.5023,0;1.736,-.0012,0;-7.6935,-2.6733,0;5.9372,-1.8875,0;2.6938,-.3125,0;1.736,1.0058,0;-5.2562,-3.7026,0;-3.3442,-3.0815,0;2.1527,-3.5018,0;1.2485,-4.7061,0;3.6207,-3.1657,0;3.7129,-6.2524,0;5.1252,-6.1784,0;3.0028,-1.2636,0;-6.9504,-3.3424,0;5.268,-2.6306,0;-.9069,-4.1108,0;3.6389,-4.8401,0;-1.65,-3.4417,0;2.8958,-4.1709,0;.5793,-5.4492,0;3.3117,-2.2146,0;4.382,-5.5093,0;-.1638,-4.78,0;2.6938,1.3169,0;-.8329,-5.5231,0;2.2267,-4.914,0;2.3607,-2.5236,0;1.2016,-3.8107,0;.9395,-3.755,0;2.9515,-3.9088,0;1.3225,-6.1183,0;-6.2073,-4.0116,0;-2.3931,-2.7725,0;4.5988,-3.3737,0;-9.559,-.9934,0;7.6171,-.0219,0;-.4327,-.2506,0;-9.874,-2.4593,0;-8.134,-.527,0;6.1511,.2931,0;8.0834,-1.447,0;-.4337,1.2545,0;.8677,-.9978,0;-8.7567,-3.4669,0;-7.0152,-1.533,0;5.1435,-.8242,0;7.0775,-2.5658,0;.868,2.0138,0;-4.6197,-4.8629,0;-5.4231,-2.3898,0;-3.1884,-4.3991,0;-3.9925,-1.9239,0;3.7858,.5023,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-7.285,-3.714,0;-6.6158,-2.9709,0;4.8965,-2.296,0;5.6396,-2.9651,0;-1.2415,-4.4824,0;-.5723,-3.7393,0;3.3043,-5.2116,0;3.9735,-4.4685,0;-1.3154,-3.0701,0;-1.9846,-3.8132,0;3.2304,-3.7994,0;.2448,-5.8207,0;3.7873,-2.0602,0;4.7166,-5.1377,0;.1708,-4.4085,0;2.8483,1.7924,0;-1.322,-5.4191,0;-.6784,-5.9987,0;2.3811,-5.3896,0;1.9891,-2.189,0;1.2185,-6.6074,0;

Duplicates CHEMBL5199194_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199194_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199194_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199194_p0.sdf

Formula	C₄₂H₄₈N₄O₇
MW	720.86
InChIKey	NSNUEFGGCSNMHU-XAIUAXLWNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	53
Number_Rings	5
Number_Bonds	105
Rotat_Bonds	23
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.85
logP	6.6879
PSA	165
MR	203.199
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.65679
PM7_Total_Energy_ev	-8618.21009
PM7_Electronic_Energy_ev	-106755.90124
PM7_Dipole_Debye	4.84315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.229
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	643.54
PM7_COSMO_Volue_cubic_ang	917.62
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	8.229
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-4.2775
PM7_Electronigativity_ev	4.2775
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	2.3151975515626977
OPENEYE_Name	benzyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-5-(4-benzyloxyphenoxy)-2-hydroxy-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-indol-3-yl)propanoate
SMILES	c1ccc(cc1)COc2ccc(cc2)OCCC(C(C(=O)NC(C(=O)NC(C(=O)OCc3ccccc3)Cc4c[nH]c5c4cccc5)CC(C)C)O)N
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2)NC(=O)[C@H]([C@@H](CCOc1ccc(cc1)OCc1ccccc1)N)O)C
InChI	1/C42H48N4O7/c1-28(2)23-37(45-41(49)39(47)35(43)21-22-51-32-17-19-33(20-18-32)52-26-29-11-5-3-6-12-29)40(48)46-38(42(50)53-27-30-13-7-4-8-14-30)24-31-25-44-36-16-10-9-15-34(31)36/h3-20,25,28,35,37-39,44,47H,21-24,26-27,43H2,1-2H3,(H,45,49)(H,46,48)/f/h45-46H
InChI_3D	1S/C42H48N4O7/c1-28(2)23-37(45-41(49)39(47)35(43)21-22-51-32-17-19-33(20-18-32)52-26-29-11-5-3-6-12-29)40(48)46-38(42(50)53-27-30-13-7-4-8-14-30)24-31-25-44-36-16-10-9-15-34(31)36/h3-20,25,28,35,37-39,44,47H,21-24,26-27,43H2,1-2H3,(H,45,49)(H,46,48)/t35-,37+,38+,39+/m1/s1
AuxInfo	1/1/N:30,31,1,2,4,5,6,7,3,8,10,11,12,13,9,14,17,18,15,16,35,37,36,32,19,33,34,41,21,22,23,26,25,20,42,24,38,40,39,27,28,29,44,43,45,46,50,47,48,49,52,51,53/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(19,20)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;;d15;s16;;d9;d10s11;d12s13;d19s20;d14s20;s15d16;s17d18;;;;;;s23;s21;s22;;;s35;s27s36;s28;s29s32;s30s31s36;s35s39;s19s24;s42;s28s38;s27s40;d27;d28;d29;s39;s25s33;s26s37;s29s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s44;s44;s45;s46;s50;/rC:-9.1875,-1.328,0;7.2825,-.3935,0;;-9.3983,-2.3055,0;-8.2373,-1.0162,0;6.3049,-.1827,0;7.5942,-1.3437,0;0,1.0058,0;.868,-.4978,0;-8.6513,-2.9782,0;-7.4903,-1.6889,0;5.6323,-.9297,0;6.9216,-2.0907,0;.868,1.5138,0;-4.515,-4.374,0;-5.0511,-2.7239,0;-3.559,-4.0634,0;-4.0951,-2.4133,0;3.2858,.5023,0;1.736,-.0012,0;-7.6935,-2.6733,0;5.9372,-1.8875,0;2.6938,-.3125,0;1.736,1.0058,0;-5.2562,-3.7026,0;-3.3442,-3.0815,0;2.1527,-3.5018,0;1.2485,-4.7061,0;3.6207,-3.1657,0;3.7129,-6.2524,0;5.1252,-6.1784,0;3.0028,-1.2636,0;-6.9504,-3.3424,0;5.268,-2.6306,0;-.9069,-4.1108,0;3.6389,-4.8401,0;-1.65,-3.4417,0;2.8958,-4.1709,0;.5793,-5.4492,0;3.3117,-2.2146,0;4.382,-5.5093,0;-.1638,-4.78,0;2.6938,1.3169,0;-.8329,-5.5231,0;2.2267,-4.914,0;2.3607,-2.5236,0;1.2016,-3.8107,0;.9395,-3.755,0;2.9515,-3.9088,0;1.3225,-6.1183,0;-6.2073,-4.0116,0;-2.3931,-2.7725,0;4.5988,-3.3737,0;-9.559,-.9934,0;7.6171,-.0219,0;-.4327,-.2506,0;-9.874,-2.4593,0;-8.134,-.527,0;6.1511,.2931,0;8.0834,-1.447,0;-.4337,1.2545,0;.8677,-.9978,0;-8.7567,-3.4669,0;-7.0152,-1.533,0;5.1435,-.8242,0;7.0775,-2.5658,0;.868,2.0138,0;-4.6197,-4.8629,0;-5.4231,-2.3898,0;-3.1884,-4.3991,0;-3.9925,-1.9239,0;3.7858,.5023,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-7.285,-3.714,0;-6.6158,-2.9709,0;4.8965,-2.296,0;5.6396,-2.9651,0;-1.2415,-4.4824,0;-.5723,-3.7393,0;3.3043,-5.2116,0;3.9735,-4.4685,0;-1.3154,-3.0701,0;-1.9846,-3.8132,0;3.2304,-3.7994,0;.2448,-5.8207,0;3.7873,-2.0602,0;4.7166,-5.1377,0;.1708,-4.4085,0;2.8483,1.7924,0;-1.322,-5.4191,0;-.6784,-5.9987,0;2.3811,-5.3896,0;1.9891,-2.189,0;1.2185,-6.6074,0;
Duplicates	CHEMBL5199194_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199194_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199194_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199194_p0.sdf