CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195928_p0 (2538678)

Formula C₂₉H₃₇ClN₄O₆

MW 573.09

InChIKey QELONQVCEFPRGM-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.23

logP 4.1919

PSA 155.77

MR 152.743

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.3975

PM7_Total_Energy_ev -6845.68921

PM7_Electronic_Energy_ev -73639.61606

PM7_Dipole_Debye 4.89336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.339

PM7_LUMO_Energy_ev -0.074

PM7_COSMO_Area_square_ang 514.2

PM7_COSMO_Volue_cubic_ang 693

PM7_Electron_Affinity_ev 0.074

PM7_Ionization_Energy_ev 8.339

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -4.2065

PM7_Electronigativity_ev 4.2065

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 2.140912552934059

OPENEYE_Name methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-5-(3-chlorophenoxy)-2-hydroxy-pentanoyl]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(CCOc3cccc(c3)Cl)N)O

Canonical_SMILES COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](CCOc1cccc(c1)Cl)N)O)CC(C)C

InChI 1/C29H37ClN4O6/c1-17(2)13-24(33-28(37)26(35)22(31)11-12-40-20-8-6-7-19(30)15-20)27(36)34-25(29(38)39-3)14-18-16-32-23-10-5-4-9-21(18)23/h4-10,15-17,22,24-26,32,35H,11-14,31H2,1-3H3,(H,33,37)(H,34,36)/f/h33-34H

InChI_3D 1S/C29H37ClN4O6/c1-17(2)13-24(33-28(37)26(35)22(31)11-12-40-20-8-6-7-19(30)15-20)27(36)34-25(29(38)39-3)14-18-16-32-23-10-5-4-9-21(18)23/h4-10,15-17,22,24-26,32,35H,11-14,31H2,1-3H3,(H,33,37)(H,34,36)/t22-,24+,25+,26+/m1/s1

AuxInfo 1/1/N:18,19,20,1,2,3,7,6,4,5,22,24,23,21,8,9,28,11,14,13,10,29,12,25,27,26,15,16,17,40,31,30,32,33,37,34,35,36,39,38/E:(1,2)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d9s10;d5s10;s6d8;d7s8;;;;;;;s11;;;s22;s15s23;s16;s17s21;s18s19s23;s22s26;s9s12;s29;s16s25;s15s27;d15;d16;d17;s26;s13s24;s17s20;s14;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;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s33;s37;/rC:;0,1.0058,0;-5.0407,-2.7182,0;.868,-.4978,0;.868,1.5138,0;-4.0883,-2.4134,0;-5.2512,-3.7011,0;-3.5546,-4.0644,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;-3.3442,-3.0815,0;-4.5092,-4.3792,0;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;-.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;-2.3931,-2.7725,0;4.5988,-3.3737,0;-4.7186,-5.357,0;-.4327,-.2506,0;-.4337,1.2545,0;-5.4113,-2.3826,0;.8677,-.9978,0;.868,2.0138,0;-3.9836,-1.9245,0;-5.7274,-3.8535,0;-3.1826,-4.3984,0;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;-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 CHEMBL5195928_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195928_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195928_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195928_p0.sdf

Formula	C₂₉H₃₇ClN₄O₆
MW	573.09
InChIKey	QELONQVCEFPRGM-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.23
logP	4.1919
PSA	155.77
MR	152.743
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.3975
PM7_Total_Energy_ev	-6845.68921
PM7_Electronic_Energy_ev	-73639.61606
PM7_Dipole_Debye	4.89336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.339
PM7_LUMO_Energy_ev	-0.074
PM7_COSMO_Area_square_ang	514.2
PM7_COSMO_Volue_cubic_ang	693
PM7_Electron_Affinity_ev	0.074
PM7_Ionization_Energy_ev	8.339
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-4.2065
PM7_Electronigativity_ev	4.2065
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	2.140912552934059
OPENEYE_Name	methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-5-(3-chlorophenoxy)-2-hydroxy-pentanoyl]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(CCOc3cccc(c3)Cl)N)O
Canonical_SMILES	COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](CCOc1cccc(c1)Cl)N)O)CC(C)C
InChI	1/C29H37ClN4O6/c1-17(2)13-24(33-28(37)26(35)22(31)11-12-40-20-8-6-7-19(30)15-20)27(36)34-25(29(38)39-3)14-18-16-32-23-10-5-4-9-21(18)23/h4-10,15-17,22,24-26,32,35H,11-14,31H2,1-3H3,(H,33,37)(H,34,36)/f/h33-34H
InChI_3D	1S/C29H37ClN4O6/c1-17(2)13-24(33-28(37)26(35)22(31)11-12-40-20-8-6-7-19(30)15-20)27(36)34-25(29(38)39-3)14-18-16-32-23-10-5-4-9-21(18)23/h4-10,15-17,22,24-26,32,35H,11-14,31H2,1-3H3,(H,33,37)(H,34,36)/t22-,24+,25+,26+/m1/s1
AuxInfo	1/1/N:18,19,20,1,2,3,7,6,4,5,22,24,23,21,8,9,28,11,14,13,10,29,12,25,27,26,15,16,17,40,31,30,32,33,37,34,35,36,39,38/E:(1,2)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d9s10;d5s10;s6d8;d7s8;;;;;;;s11;;;s22;s15s23;s16;s17s21;s18s19s23;s22s26;s9s12;s29;s16s25;s15s27;d15;d16;d17;s26;s13s24;s17s20;s14;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;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s33;s37;/rC:;0,1.0058,0;-5.0407,-2.7182,0;.868,-.4978,0;.868,1.5138,0;-4.0883,-2.4134,0;-5.2512,-3.7011,0;-3.5546,-4.0644,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;-3.3442,-3.0815,0;-4.5092,-4.3792,0;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;-.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;-2.3931,-2.7725,0;4.5988,-3.3737,0;-4.7186,-5.357,0;-.4327,-.2506,0;-.4337,1.2545,0;-5.4113,-2.3826,0;.8677,-.9978,0;.868,2.0138,0;-3.9836,-1.9245,0;-5.7274,-3.8535,0;-3.1826,-4.3984,0;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;-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	CHEMBL5195928_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195928_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195928_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195928_p0.sdf