CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191661_p0 (2533995)

Formula C₂₈H₃₆N₄O₇

MW 540.62

InChIKey WXYVFLSKRTUFAE-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.23

logP 2.854

PSA 176

MR 144.949

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.41568

PM7_Total_Energy_ev -6737.3247

PM7_Electronic_Energy_ev -70395.54198

PM7_Dipole_Debye 7.68092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -0.162

PM7_COSMO_Area_square_ang 499

PM7_COSMO_Volue_cubic_ang 674.92

PM7_Electron_Affinity_ev 0.162

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -4.3315

PM7_Electronigativity_ev 4.3315

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 2.2498971399448373

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

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(COc3ccc(cc3)O)N)O

Canonical_SMILES COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](COc1ccc(cc1)O)N)O)CC(C)C

InChI 1/C28H36N4O7/c1-16(2)12-23(31-27(36)25(34)21(29)15-39-19-10-8-18(33)9-11-19)26(35)32-24(28(37)38-3)13-17-14-30-22-7-5-4-6-20(17)22/h4-11,14,16,21,23-25,30,33-34H,12-13,15,29H2,1-3H3,(H,31,36)(H,32,35)/f/h31-32H

InChI_3D 1S/C28H36N4O7/c1-16(2)12-23(31-27(36)25(34)21(29)15-39-19-10-8-18(33)9-11-19)26(35)32-24(28(37)38-3)13-17-14-30-22-7-5-4-6-20(17)22/h4-11,14,16,21,23-25,30,33-34H,12-13,15,29H2,1-3H3,(H,31,36)(H,32,35)/t21-,23+,24+,25+/m1/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,22,21,9,23,27,11,13,14,10,28,12,24,26,25,15,16,17,30,29,31,32,36,37,33,34,35,39,38/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d9s10;d4s10;s5d6;s7d8;;;;;;;s11;;;s15s22;s16;s17s21;s18s19s22;s23s25;s9s12;s28;s16s24;s15s26;d15;d16;d17;s13;s25;s14s23;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s36;s37;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-3.7719,-5.0431,0;-4.308,-3.393,0;-2.8159,-4.7326,0;-3.3519,-3.0825,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;-4.5131,-4.3718,0;-2.6011,-3.7507,0;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;5.268,-2.6306,0;3.0028,-1.2636,0;3.6389,-4.8401,0;-.9069,-4.1108,0;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;-5.4642,-4.6808,0;1.3225,-6.1183,0;-1.65,-3.4417,0;4.5988,-3.3737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-3.8766,-5.5321,0;-4.68,-3.059,0;-2.4453,-5.0682,0;-3.2494,-2.5931,0;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;4.8965,-2.296,0;5.6396,-2.9651,0;5.6026,-2.259,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.3043,-5.2116,0;3.9735,-4.4685,0;-.5723,-3.7393,0;-1.2415,-4.4824,0;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;-5.8357,-4.3462,0;1.2185,-6.6074,0;

Duplicates CHEMBL5191661_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191661_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191661_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191661_p0.sdf

Formula	C₂₈H₃₆N₄O₇
MW	540.62
InChIKey	WXYVFLSKRTUFAE-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.23
logP	2.854
PSA	176
MR	144.949
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.41568
PM7_Total_Energy_ev	-6737.3247
PM7_Electronic_Energy_ev	-70395.54198
PM7_Dipole_Debye	7.68092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-0.162
PM7_COSMO_Area_square_ang	499
PM7_COSMO_Volue_cubic_ang	674.92
PM7_Electron_Affinity_ev	0.162
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-4.3315
PM7_Electronigativity_ev	4.3315
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	2.2498971399448373
OPENEYE_Name	methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-2-hydroxy-4-(4-hydroxyphenoxy)butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-indol-3-yl)propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(COc3ccc(cc3)O)N)O
Canonical_SMILES	COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](COc1ccc(cc1)O)N)O)CC(C)C
InChI	1/C28H36N4O7/c1-16(2)12-23(31-27(36)25(34)21(29)15-39-19-10-8-18(33)9-11-19)26(35)32-24(28(37)38-3)13-17-14-30-22-7-5-4-6-20(17)22/h4-11,14,16,21,23-25,30,33-34H,12-13,15,29H2,1-3H3,(H,31,36)(H,32,35)/f/h31-32H
InChI_3D	1S/C28H36N4O7/c1-16(2)12-23(31-27(36)25(34)21(29)15-39-19-10-8-18(33)9-11-19)26(35)32-24(28(37)38-3)13-17-14-30-22-7-5-4-6-20(17)22/h4-11,14,16,21,23-25,30,33-34H,12-13,15,29H2,1-3H3,(H,31,36)(H,32,35)/t21-,23+,24+,25+/m1/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,22,21,9,23,27,11,13,14,10,28,12,24,26,25,15,16,17,30,29,31,32,36,37,33,34,35,39,38/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d9s10;d4s10;s5d6;s7d8;;;;;;;s11;;;s15s22;s16;s17s21;s18s19s22;s23s25;s9s12;s28;s16s24;s15s26;d15;d16;d17;s13;s25;s14s23;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s36;s37;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-3.7719,-5.0431,0;-4.308,-3.393,0;-2.8159,-4.7326,0;-3.3519,-3.0825,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;-4.5131,-4.3718,0;-2.6011,-3.7507,0;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;5.268,-2.6306,0;3.0028,-1.2636,0;3.6389,-4.8401,0;-.9069,-4.1108,0;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;-5.4642,-4.6808,0;1.3225,-6.1183,0;-1.65,-3.4417,0;4.5988,-3.3737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-3.8766,-5.5321,0;-4.68,-3.059,0;-2.4453,-5.0682,0;-3.2494,-2.5931,0;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;4.8965,-2.296,0;5.6396,-2.9651,0;5.6026,-2.259,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.3043,-5.2116,0;3.9735,-4.4685,0;-.5723,-3.7393,0;-1.2415,-4.4824,0;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;-5.8357,-4.3462,0;1.2185,-6.6074,0;
Duplicates	CHEMBL5191661_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191661_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191661_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191661_p0.sdf