CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189714_p0 (2531824)

Formula C₂₆H₄₁N₅O₆

MW 519.64

InChIKey GRWAJSJPXWWVLF-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 0.24

logP 1.3836

PSA 170.01

MR 140.199

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.61389

PM7_Total_Energy_ev -6450.69399

PM7_Electronic_Energy_ev -67969.90153

PM7_Dipole_Debye 6.38799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -0.181

PM7_COSMO_Area_square_ang 496.59

PM7_COSMO_Volue_cubic_ang 671.85

PM7_Electron_Affinity_ev 0.181

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.348

PM7_Electronigativity_ev 4.348

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.2684310055195582

OPENEYE_Name methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-2-hydroxy-5-[2-hydroxyethyl(methyl)amino]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(CCN(C)CCO)N)O

Canonical_SMILES OCCN(CC[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)C

InChI 1/C26H41N5O6/c1-16(2)13-21(29-25(35)23(33)19(27)9-10-31(3)11-12-32)24(34)30-22(26(36)37-4)14-17-15-28-20-8-6-5-7-18(17)20/h5-8,15-16,19,21-23,28,32-33H,9-14,27H2,1-4H3,(H,29,35)(H,30,34)/f/h29-30H

InChI_3D 1S/C26H41N5O6/c1-16(2)13-21(29-25(35)23(33)19(27)9-10-31(3)11-12-32)24(34)30-22(26(36)37-4)14-17-15-28-20-8-6-5-7-18(17)20/h5-8,15-16,19,21-23,28,32-33H,9-14,27H2,1-4H3,(H,29,35)(H,30,34)/t19-,21+,22+,23+/m1/s1

AuxInfo 1/1/N:12,13,14,15,1,2,3,4,17,19,20,21,18,16,5,25,7,6,26,8,22,24,23,9,10,11,28,27,29,30,31,35,36,32,33,34,37/E:(1,2)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;s7;;;s17;;s20;s9s18;s10;s11s16;s12s13s18;s17s23;s5s8;s26;s10s22;s9s24;s14s19s20;d9;d10;d11;s21;s23;s11s15;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s30;s35;s36;/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;5.3446,-.3808,0;7.9899,-.432,0;4.4945,-2.619,0;6.6288,2.1393,0;5.3688,2.7814,0;12.9532,2.091,0;5.7816,-3.778,0;3.2345,-1.9769,0;10.8431,.4949,0;5.9867,.8792,0;11.7941,.8039,0;13.4883,.4437,0;14.2314,-.2255,0;6.2957,-.0718,0;8.9409,-.1231,0;4.1856,-1.6679,0;5.6777,1.8303,0;9.892,.1859,0;2.6938,1.3169,0;9.583,1.137,0;7.2467,.2371,0;5.1366,-1.3589,0;12.7452,1.1128,0;4.6015,.2884,0;7.7819,-1.4102,0;3.8254,-3.3621,0;14.9745,-.8947,0;9.2499,-1.0741,0;5.4727,-2.8269,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.7833,1.6638,0;6.4743,2.6148,0;7.1043,2.2938,0;5.8443,2.9359,0;4.8932,2.6269,0;5.2143,3.2569,0;13.4422,1.987,0;12.4641,2.1949,0;13.0572,2.58,0;6.2572,-3.6235,0;5.3061,-3.9325,0;5.9361,-4.2535,0;2.759,-2.1314,0;3.389,-2.4524,0;10.6886,.9704,0;10.9976,.0194,0;6.4622,1.0337,0;5.5112,.7248,0;11.9486,.3283,0;11.6397,1.2794,0;13.8229,.8152,0;13.1537,.0721,0;13.8969,-.5971,0;14.566,.146,0;6.4502,-.5474,0;8.7864,.3525,0;4.0311,-1.1924,0;5.2022,1.6758,0;10.0465,-.2896,0;2.8483,1.7924,0;9.9176,1.5085,0;9.094,1.241,0;7.3507,.7262,0;5.5082,-1.6935,0;14.8706,-1.3837,0;8.9153,-1.4457,0;

Duplicates CHEMBL5189714_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189714_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189714_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189714_p0.sdf

Formula	C₂₆H₄₁N₅O₆
MW	519.64
InChIKey	GRWAJSJPXWWVLF-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	0.24
logP	1.3836
PSA	170.01
MR	140.199
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.61389
PM7_Total_Energy_ev	-6450.69399
PM7_Electronic_Energy_ev	-67969.90153
PM7_Dipole_Debye	6.38799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-0.181
PM7_COSMO_Area_square_ang	496.59
PM7_COSMO_Volue_cubic_ang	671.85
PM7_Electron_Affinity_ev	0.181
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.348
PM7_Electronigativity_ev	4.348
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.2684310055195582
OPENEYE_Name	methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-2-hydroxy-5-[2-hydroxyethyl(methyl)amino]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(CCN(C)CCO)N)O
Canonical_SMILES	OCCN(CC[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)C
InChI	1/C26H41N5O6/c1-16(2)13-21(29-25(35)23(33)19(27)9-10-31(3)11-12-32)24(34)30-22(26(36)37-4)14-17-15-28-20-8-6-5-7-18(17)20/h5-8,15-16,19,21-23,28,32-33H,9-14,27H2,1-4H3,(H,29,35)(H,30,34)/f/h29-30H
InChI_3D	1S/C26H41N5O6/c1-16(2)13-21(29-25(35)23(33)19(27)9-10-31(3)11-12-32)24(34)30-22(26(36)37-4)14-17-15-28-20-8-6-5-7-18(17)20/h5-8,15-16,19,21-23,28,32-33H,9-14,27H2,1-4H3,(H,29,35)(H,30,34)/t19-,21+,22+,23+/m1/s1
AuxInfo	1/1/N:12,13,14,15,1,2,3,4,17,19,20,21,18,16,5,25,7,6,26,8,22,24,23,9,10,11,28,27,29,30,31,35,36,32,33,34,37/E:(1,2)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;s7;;;s17;;s20;s9s18;s10;s11s16;s12s13s18;s17s23;s5s8;s26;s10s22;s9s24;s14s19s20;d9;d10;d11;s21;s23;s11s15;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s30;s35;s36;/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;5.3446,-.3808,0;7.9899,-.432,0;4.4945,-2.619,0;6.6288,2.1393,0;5.3688,2.7814,0;12.9532,2.091,0;5.7816,-3.778,0;3.2345,-1.9769,0;10.8431,.4949,0;5.9867,.8792,0;11.7941,.8039,0;13.4883,.4437,0;14.2314,-.2255,0;6.2957,-.0718,0;8.9409,-.1231,0;4.1856,-1.6679,0;5.6777,1.8303,0;9.892,.1859,0;2.6938,1.3169,0;9.583,1.137,0;7.2467,.2371,0;5.1366,-1.3589,0;12.7452,1.1128,0;4.6015,.2884,0;7.7819,-1.4102,0;3.8254,-3.3621,0;14.9745,-.8947,0;9.2499,-1.0741,0;5.4727,-2.8269,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.7833,1.6638,0;6.4743,2.6148,0;7.1043,2.2938,0;5.8443,2.9359,0;4.8932,2.6269,0;5.2143,3.2569,0;13.4422,1.987,0;12.4641,2.1949,0;13.0572,2.58,0;6.2572,-3.6235,0;5.3061,-3.9325,0;5.9361,-4.2535,0;2.759,-2.1314,0;3.389,-2.4524,0;10.6886,.9704,0;10.9976,.0194,0;6.4622,1.0337,0;5.5112,.7248,0;11.9486,.3283,0;11.6397,1.2794,0;13.8229,.8152,0;13.1537,.0721,0;13.8969,-.5971,0;14.566,.146,0;6.4502,-.5474,0;8.7864,.3525,0;4.0311,-1.1924,0;5.2022,1.6758,0;10.0465,-.2896,0;2.8483,1.7924,0;9.9176,1.5085,0;9.094,1.241,0;7.3507,.7262,0;5.5082,-1.6935,0;14.8706,-1.3837,0;8.9153,-1.4457,0;
Duplicates	CHEMBL5189714_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189714_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189714_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189714_p0.sdf