CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199630_p0 (2542609)

Formula C₂₄H₃₇N₅O₆

MW 491.59

InChIKey XDPZIFKCURPXCJ-LKHHGCNMNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.3

logP 1.0422

PSA 178.8

MR 130.491

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.18985

PM7_Total_Energy_ev -6150.81433

PM7_Electronic_Energy_ev -59846.53899

PM7_Dipole_Debye 3.78496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev -0.062

PM7_COSMO_Area_square_ang 498.33

PM7_COSMO_Volue_cubic_ang 616.58

PM7_Electron_Affinity_ev 0.062

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -4.231

PM7_Electronigativity_ev 4.231

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 2.1469610218277766

OPENEYE_Name methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-2-hydroxy-4-(2-hydroxyethylamino)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(CNCCO)N)O

Canonical_SMILES OCCNC[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)Cc1c[nH]c2c1cccc2)CC(C)C)O)N

InChI 1/C24H37N5O6/c1-14(2)10-19(28-23(33)21(31)17(25)13-26-8-9-30)22(32)29-20(24(34)35-3)11-15-12-27-18-7-5-4-6-16(15)18/h4-7,12,14,17,19-21,26-27,30-31H,8-11,13,25H2,1-3H3,(H,28,33)(H,29,32)/f/h28-29H

InChI_3D 1S/C24H37N5O6/c1-14(2)10-19(28-23(33)21(31)17(25)13-26-8-9-30)22(32)29-20(24(34)35-3)11-15-12-27-18-7-5-4-6-16(15)18/h4-7,12,14,17,19-21,26-27,30-31H,8-11,13,25H2,1-3H3,(H,28,33)(H,29,32)/t17-,19+,20+,21+/m1/s1

AuxInfo 1/1/N:12,13,14,1,2,3,4,17,19,16,15,5,18,23,7,6,24,8,20,22,21,9,10,11,26,29,25,27,28,33,34,30,31,32,35/E:(1,2)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;s7;;;;s17;s9s16;s10;s11s15;s12s13s16;s18s21;s5s8;s24;s10s20;s9s22;s17s18;d9;d10;d11;s19;s21;s11s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s28;s29;s33;s34;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;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;-2.6011,-3.7507,0;-.9069,-4.1108,0;-3.5521,-4.0596,0;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;-1.65,-3.4417,0;1.2016,-3.8107,0;.9395,-3.755,0;2.9515,-3.9088,0;-4.5032,-4.3686,0;1.3225,-6.1183,0;4.5988,-3.3737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;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;-2.4466,-4.2262,0;-2.7555,-3.2751,0;-.5723,-3.7393,0;-1.2415,-4.4824,0;-3.7066,-3.5841,0;-3.3976,-4.5352,0;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;-1.546,-2.9526,0;-4.8748,-4.034,0;1.2185,-6.6074,0;

Duplicates CHEMBL5199630_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199630_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199630_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199630_p0.sdf

Formula	C₂₄H₃₇N₅O₆
MW	491.59
InChIKey	XDPZIFKCURPXCJ-LKHHGCNMNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.3
logP	1.0422
PSA	178.8
MR	130.491
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.18985
PM7_Total_Energy_ev	-6150.81433
PM7_Electronic_Energy_ev	-59846.53899
PM7_Dipole_Debye	3.78496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	-0.062
PM7_COSMO_Area_square_ang	498.33
PM7_COSMO_Volue_cubic_ang	616.58
PM7_Electron_Affinity_ev	0.062
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-4.231
PM7_Electronigativity_ev	4.231
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	2.1469610218277766
OPENEYE_Name	methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-2-hydroxy-4-(2-hydroxyethylamino)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(CNCCO)N)O
Canonical_SMILES	OCCNC[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)Cc1c[nH]c2c1cccc2)CC(C)C)O)N
InChI	1/C24H37N5O6/c1-14(2)10-19(28-23(33)21(31)17(25)13-26-8-9-30)22(32)29-20(24(34)35-3)11-15-12-27-18-7-5-4-6-16(15)18/h4-7,12,14,17,19-21,26-27,30-31H,8-11,13,25H2,1-3H3,(H,28,33)(H,29,32)/f/h28-29H
InChI_3D	1S/C24H37N5O6/c1-14(2)10-19(28-23(33)21(31)17(25)13-26-8-9-30)22(32)29-20(24(34)35-3)11-15-12-27-18-7-5-4-6-16(15)18/h4-7,12,14,17,19-21,26-27,30-31H,8-11,13,25H2,1-3H3,(H,28,33)(H,29,32)/t17-,19+,20+,21+/m1/s1
AuxInfo	1/1/N:12,13,14,1,2,3,4,17,19,16,15,5,18,23,7,6,24,8,20,22,21,9,10,11,26,29,25,27,28,33,34,30,31,32,35/E:(1,2)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;s7;;;;s17;s9s16;s10;s11s15;s12s13s16;s18s21;s5s8;s24;s10s20;s9s22;s17s18;d9;d10;d11;s19;s21;s11s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s28;s29;s33;s34;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;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;-2.6011,-3.7507,0;-.9069,-4.1108,0;-3.5521,-4.0596,0;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;-1.65,-3.4417,0;1.2016,-3.8107,0;.9395,-3.755,0;2.9515,-3.9088,0;-4.5032,-4.3686,0;1.3225,-6.1183,0;4.5988,-3.3737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;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;-2.4466,-4.2262,0;-2.7555,-3.2751,0;-.5723,-3.7393,0;-1.2415,-4.4824,0;-3.7066,-3.5841,0;-3.3976,-4.5352,0;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;-1.546,-2.9526,0;-4.8748,-4.034,0;1.2185,-6.6074,0;
Duplicates	CHEMBL5199630_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199630_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199630_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199630_p0.sdf