CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105467_p7 (5672)

Formula C₁₃H₂₆N₅O₄

MW 316.38

InChIKey KDWZWCIMYHIPCT-PBFBZRQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.19

logP -1.2616

PSA 158.03

MR 80.4826

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.17576

PM7_Total_Energy_ev -4056.43209

PM7_Electronic_Energy_ev -33046.28389

PM7_Dipole_Debye 7.33463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.837

PM7_LUMO_Energy_ev -3.005

PM7_COSMO_Area_square_ang 313.02

PM7_COSMO_Volue_cubic_ang 397.37

PM7_Electron_Affinity_ev 3.005

PM7_Ionization_Energy_ev 12.837

PM7_Energy_Gap_ev 9.832

PM7_Global_Hardness_ev 4.916

PM7_Global_Softness_ev 0.20341741253051263

PM7_Chemical_Potential_ev -7.921

PM7_Electronigativity_ev 7.921

PM7_Back_Donation_Energy_ev -1.229

PM7_Electrophilicity_ev 6.381432160292921

OPENEYE_Name [(1~{S})-1-[[(1~{S})-2-[[2-[(2-amino-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]ammonium

SMILES C(=O)(CNC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)[NH3+])N

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N)C)[NH3+])C

InChI 1/C13H25N5O4/c1-7(2)4-9(14)13(22)18-8(3)12(21)17-6-11(20)16-5-10(15)19/h7-9H,4-6,14H2,1-3H3,(H2,15,19)(H,16,20)(H,17,21)(H,18,22)/p+1/fC13H26N5O4/h14,16-18H,15H2/q+1

InChI_3D 1S/C13H25N5O4/c1-7(2)4-9(14)13(22)18-8(3)12(21)17-6-11(20)16-5-10(15)19/h7-9H,4-6,14H2,1-3H3,(H2,15,19)(H,16,20)(H,17,21)(H,18,22)/p+1/t8-,9-/m0/s1

AuxInfo 1/1/N:6,7,5,10,8,9,13,11,12,1,2,3,4,15,14,16,17,18,19,20,21,22/E:(1,2)/F:m/E:m/rA:48cCCCCCCCCCCCCCNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;;s3s5;s4s10;s6s7s10;s1;s12;s2s8;s3s9;s4s11;d1;d2;d3;d4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s15;/rC:;-.5,-2.5981,0;-2.5,-4.3301,0;-4.7321,-5.1962,0;-3.5,-6.0622,0;-7.4641,-5.9282,0;-7.0981,-7.2942,0;-.5,-.866,0;-1,-3.4641,0;-6.0981,-5.5622,0;-3,-5.1962,0;-5.5981,-4.6962,0;-6.5981,-6.4282,0;-.5,.866,0;-5.0981,-3.8301,0;-1,-1.7321,0;-1.5,-4.3301,0;-3.866,-4.6962,0;1,0,0;.5,-2.5981,0;-3,-3.4641,0;-4.7321,-6.1962,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-7.7141,-6.3612,0;-7.2141,-5.4952,0;-7.8971,-5.6782,0;-6.6651,-7.5442,0;-7.5311,-7.0442,0;-7.3481,-7.7272,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-3.2141,0;-.567,-3.7141,0;-6.5311,-5.3122,0;-5.6651,-5.8122,0;-2.567,-5.4462,0;-6.0311,-4.4462,0;-6.1651,-6.6782,0;-.25,1.299,0;-1,.866,0;-5.5311,-3.5801,0;-4.6651,-4.0801,0;-1.5,-1.7321,0;-1.25,-4.7631,0;-3.866,-4.1962,0;-4.8481,-3.3971,0;

Duplicates CHEMBL105467_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105467_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105467_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105467_p7.sdf

Formula	C₁₃H₂₆N₅O₄
MW	316.38
InChIKey	KDWZWCIMYHIPCT-PBFBZRQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.19
logP	-1.2616
PSA	158.03
MR	80.4826
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.17576
PM7_Total_Energy_ev	-4056.43209
PM7_Electronic_Energy_ev	-33046.28389
PM7_Dipole_Debye	7.33463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.837
PM7_LUMO_Energy_ev	-3.005
PM7_COSMO_Area_square_ang	313.02
PM7_COSMO_Volue_cubic_ang	397.37
PM7_Electron_Affinity_ev	3.005
PM7_Ionization_Energy_ev	12.837
PM7_Energy_Gap_ev	9.832
PM7_Global_Hardness_ev	4.916
PM7_Global_Softness_ev	0.20341741253051263
PM7_Chemical_Potential_ev	-7.921
PM7_Electronigativity_ev	7.921
PM7_Back_Donation_Energy_ev	-1.229
PM7_Electrophilicity_ev	6.381432160292921
OPENEYE_Name	[(1~{S})-1-[[(1~{S})-2-[[2-[(2-amino-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]ammonium
SMILES	C(=O)(CNC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)[NH3+])N
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N)C)[NH3+])C
InChI	1/C13H25N5O4/c1-7(2)4-9(14)13(22)18-8(3)12(21)17-6-11(20)16-5-10(15)19/h7-9H,4-6,14H2,1-3H3,(H2,15,19)(H,16,20)(H,17,21)(H,18,22)/p+1/fC13H26N5O4/h14,16-18H,15H2/q+1
InChI_3D	1S/C13H25N5O4/c1-7(2)4-9(14)13(22)18-8(3)12(21)17-6-11(20)16-5-10(15)19/h7-9H,4-6,14H2,1-3H3,(H2,15,19)(H,16,20)(H,17,21)(H,18,22)/p+1/t8-,9-/m0/s1
AuxInfo	1/1/N:6,7,5,10,8,9,13,11,12,1,2,3,4,15,14,16,17,18,19,20,21,22/E:(1,2)/F:m/E:m/rA:48cCCCCCCCCCCCCCNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;;s3s5;s4s10;s6s7s10;s1;s12;s2s8;s3s9;s4s11;d1;d2;d3;d4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s15;/rC:;-.5,-2.5981,0;-2.5,-4.3301,0;-4.7321,-5.1962,0;-3.5,-6.0622,0;-7.4641,-5.9282,0;-7.0981,-7.2942,0;-.5,-.866,0;-1,-3.4641,0;-6.0981,-5.5622,0;-3,-5.1962,0;-5.5981,-4.6962,0;-6.5981,-6.4282,0;-.5,.866,0;-5.0981,-3.8301,0;-1,-1.7321,0;-1.5,-4.3301,0;-3.866,-4.6962,0;1,0,0;.5,-2.5981,0;-3,-3.4641,0;-4.7321,-6.1962,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-7.7141,-6.3612,0;-7.2141,-5.4952,0;-7.8971,-5.6782,0;-6.6651,-7.5442,0;-7.5311,-7.0442,0;-7.3481,-7.7272,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-3.2141,0;-.567,-3.7141,0;-6.5311,-5.3122,0;-5.6651,-5.8122,0;-2.567,-5.4462,0;-6.0311,-4.4462,0;-6.1651,-6.6782,0;-.25,1.299,0;-1,.866,0;-5.5311,-3.5801,0;-4.6651,-4.0801,0;-1.5,-1.7321,0;-1.25,-4.7631,0;-3.866,-4.1962,0;-4.8481,-3.3971,0;
Duplicates	CHEMBL105467_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105467_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105467_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105467_p7.sdf