CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104861_p0 (5058)

Formula C₂₅H₄₀N₈O₆

MW 548.64

InChIKey FZNDNGDITYPGLU-HIPGUKECNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 79

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -2.91

logP 1.0399

PSA 244.12

MR 143.11

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.87551

PM7_Total_Energy_ev -6874.59448

PM7_Electronic_Energy_ev -74204.26133

PM7_Dipole_Debye 7.14644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev 0.495

PM7_COSMO_Area_square_ang 486.69

PM7_COSMO_Volue_cubic_ang 676.97

PM7_Electron_Affinity_ev -0.495

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 9.4

PM7_Global_Hardness_ev 4.7

PM7_Global_Softness_ev 0.2127659574468085

PM7_Chemical_Potential_ev -4.205

PM7_Electronigativity_ev 4.205

PM7_Back_Donation_Energy_ev -1.175

PM7_Electrophilicity_ev 1.8810664893617022

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-acetamido-3-phenyl-propanoyl]amino]-~{N}-[(1~{S})-2-[[(1~{S})-1-carbamoyl-2-methyl-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-5-guanidino-pentanamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C(C)C)CO)CCCN=C(N)N)NC(=O)C

Canonical_SMILES OC[C@@H](C(=O)N[C@H](C(=O)N)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C)CCCN=C(N)N

InChI 1/C25H40N8O6/c1-14(2)20(21(26)36)33-24(39)19(13-34)32-22(37)17(10-7-11-29-25(27)28)31-23(38)18(30-15(3)35)12-16-8-5-4-6-9-16/h4-6,8-9,14,17-20,34H,7,10-13H2,1-3H3,(H2,26,36)(H,30,35)(H,31,38)(H,32,37)(H,33,39)(H4,27,28,29)/f/h30-33H,26-28H2

InChI_3D 1S/C25H40N8O6/c1-14(2)20(21(26)36)33-24(39)19(13-34)32-22(37)17(10-7-11-29-25(27)28)31-23(38)18(30-15(3)35)12-16-8-5-4-6-9-16/h4-6,8-9,14,17-20,34H,7,10-13H2,1-3H3,(H2,26,36)(H,30,35)(H,31,38)(H,32,37)(H,33,39)(H4,27,28,29)/t17-,18-,19-,20-/m0/s1

AuxInfo 1/1/N:14,15,13,1,2,3,17,4,5,18,19,16,20,25,7,6,23,22,24,21,8,10,9,11,12,27,28,29,26,30,32,33,31,39,34,35,37,36,38/E:(1,2)(5,6)(8,9)(27,28)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;;;s6;;s17;s17;;s8;s9s16;s10s18;s11s20;s14s15s21;d12s19;s8;s12;s12;s7s22;s11s21;s9s23;s10s24;d7;d8;d9;d10;d11;s20;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,3.8944,0;-2.5,7.8944,0;0,5.7604,0;.866,8.2604,0;-1,9.7604,0;5.366,8.1264,0;2.5,3.8944,0;-3.5,9.8944,0;-4.5,8.8944,0;0,3.7604,0;2.866,7.2604,0;1.866,7.2604,0;3.866,7.2604,0;0,10.7604,0;-2.5,8.8944,0;0,4.7604,0;.866,7.2604,0;0,9.7604,0;-3.5,8.8944,0;4.866,7.2604,0;-1.634,7.3944,0;4.866,8.9925,0;6.366,8.1264,0;1,4.7604,0;-1.5,8.8944,0;.866,6.2604,0;0,8.7604,0;1,3.0283,0;-3.366,7.3944,0;-.866,6.2604,0;1.732,8.7604,0;-1.5,10.6264,0;0,11.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5,3.3944,0;2.5,4.3944,0;3,3.8944,0;-3,9.8944,0;-4,9.8944,0;-3.5,10.3944,0;-4.5,9.3944,0;-4.5,8.3944,0;-5,8.8944,0;-.5,3.7604,0;.5,3.7604,0;2.866,6.7604,0;2.866,7.7604,0;1.866,7.7604,0;1.866,6.7604,0;3.866,6.7604,0;3.866,7.7604,0;.5,10.7604,0;-.5,10.7604,0;-2.5,9.3944,0;-.5,4.7604,0;.366,7.2604,0;.5,9.7604,0;-3.5,8.3944,0;-1.201,7.6444,0;-1.634,6.8944,0;4.366,8.9925,0;5.116,9.4255,0;6.616,8.5594,0;6.616,7.6934,0;1.25,5.1934,0;-1.25,8.4614,0;1.299,6.0104,0;-.433,8.5104,0;.433,12.0104,0;

Duplicates CHEMBL104861_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104861_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104861_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104861_p0.sdf

Formula	C₂₅H₄₀N₈O₆
MW	548.64
InChIKey	FZNDNGDITYPGLU-HIPGUKECNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	79
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-2.91
logP	1.0399
PSA	244.12
MR	143.11
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.87551
PM7_Total_Energy_ev	-6874.59448
PM7_Electronic_Energy_ev	-74204.26133
PM7_Dipole_Debye	7.14644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	0.495
PM7_COSMO_Area_square_ang	486.69
PM7_COSMO_Volue_cubic_ang	676.97
PM7_Electron_Affinity_ev	-0.495
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	9.4
PM7_Global_Hardness_ev	4.7
PM7_Global_Softness_ev	0.2127659574468085
PM7_Chemical_Potential_ev	-4.205
PM7_Electronigativity_ev	4.205
PM7_Back_Donation_Energy_ev	-1.175
PM7_Electrophilicity_ev	1.8810664893617022
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-acetamido-3-phenyl-propanoyl]amino]-~{N}-[(1~{S})-2-[[(1~{S})-1-carbamoyl-2-methyl-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-5-guanidino-pentanamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C(C)C)CO)CCCN=C(N)N)NC(=O)C
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C)CCCN=C(N)N
InChI	1/C25H40N8O6/c1-14(2)20(21(26)36)33-24(39)19(13-34)32-22(37)17(10-7-11-29-25(27)28)31-23(38)18(30-15(3)35)12-16-8-5-4-6-9-16/h4-6,8-9,14,17-20,34H,7,10-13H2,1-3H3,(H2,26,36)(H,30,35)(H,31,38)(H,32,37)(H,33,39)(H4,27,28,29)/f/h30-33H,26-28H2
InChI_3D	1S/C25H40N8O6/c1-14(2)20(21(26)36)33-24(39)19(13-34)32-22(37)17(10-7-11-29-25(27)28)31-23(38)18(30-15(3)35)12-16-8-5-4-6-9-16/h4-6,8-9,14,17-20,34H,7,10-13H2,1-3H3,(H2,26,36)(H,30,35)(H,31,38)(H,32,37)(H,33,39)(H4,27,28,29)/t17-,18-,19-,20-/m0/s1
AuxInfo	1/1/N:14,15,13,1,2,3,17,4,5,18,19,16,20,25,7,6,23,22,24,21,8,10,9,11,12,27,28,29,26,30,32,33,31,39,34,35,37,36,38/E:(1,2)(5,6)(8,9)(27,28)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;;;s6;;s17;s17;;s8;s9s16;s10s18;s11s20;s14s15s21;d12s19;s8;s12;s12;s7s22;s11s21;s9s23;s10s24;d7;d8;d9;d10;d11;s20;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,3.8944,0;-2.5,7.8944,0;0,5.7604,0;.866,8.2604,0;-1,9.7604,0;5.366,8.1264,0;2.5,3.8944,0;-3.5,9.8944,0;-4.5,8.8944,0;0,3.7604,0;2.866,7.2604,0;1.866,7.2604,0;3.866,7.2604,0;0,10.7604,0;-2.5,8.8944,0;0,4.7604,0;.866,7.2604,0;0,9.7604,0;-3.5,8.8944,0;4.866,7.2604,0;-1.634,7.3944,0;4.866,8.9925,0;6.366,8.1264,0;1,4.7604,0;-1.5,8.8944,0;.866,6.2604,0;0,8.7604,0;1,3.0283,0;-3.366,7.3944,0;-.866,6.2604,0;1.732,8.7604,0;-1.5,10.6264,0;0,11.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5,3.3944,0;2.5,4.3944,0;3,3.8944,0;-3,9.8944,0;-4,9.8944,0;-3.5,10.3944,0;-4.5,9.3944,0;-4.5,8.3944,0;-5,8.8944,0;-.5,3.7604,0;.5,3.7604,0;2.866,6.7604,0;2.866,7.7604,0;1.866,7.7604,0;1.866,6.7604,0;3.866,6.7604,0;3.866,7.7604,0;.5,10.7604,0;-.5,10.7604,0;-2.5,9.3944,0;-.5,4.7604,0;.366,7.2604,0;.5,9.7604,0;-3.5,8.3944,0;-1.201,7.6444,0;-1.634,6.8944,0;4.366,8.9925,0;5.116,9.4255,0;6.616,8.5594,0;6.616,7.6934,0;1.25,5.1934,0;-1.25,8.4614,0;1.299,6.0104,0;-.433,8.5104,0;.433,12.0104,0;
Duplicates	CHEMBL104861_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104861_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104861_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104861_p0.sdf