CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100246_s0_p7 (268)

Formula C₁₁H₂₁N₅O₄

MW 287.32

InChIKey IQDVLYGTXJSNER-YVXDKGENNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.26

logP 0.5338

PSA 159.57

MR 72.8287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.85085

PM7_Total_Energy_ev -3747.89281

PM7_Electronic_Energy_ev -27040.87998

PM7_Dipole_Debye 9.55618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev -0.257

PM7_COSMO_Area_square_ang 294.48

PM7_COSMO_Volue_cubic_ang 339.92

PM7_Electron_Affinity_ev 0.257

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 9.243

PM7_Global_Hardness_ev 4.6215

PM7_Global_Softness_ev 0.21637996321540626

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -1.155375

PM7_Electrophilicity_ev 2.5748958400952073

OPENEYE_Name 3-[[2-[5-[[amino(azaniumylidene)methyl]amino]pentanoylamino]acetyl]amino]propanoate

SMILES C(=O)(CCCCNC(=[NH2+])N)NCC(=O)NCCC(=O)[O-]

Canonical_SMILES NC(=[NH2])NCCCCC(=O)NCC(=O)NCCC(=O)O

InChI 1/C11H21N5O4/c12-11(13)15-5-2-1-3-8(17)16-7-9(18)14-6-4-10(19)20/h1-7H2,(H,14,18)(H,16,17)(H,19,20)(H4,12,13,15)/f/h14-16H,12-13H2

InChI_3D 1S/C11H22N5O4/c12-11(13)15-5-2-1-3-8(17)16-7-9(18)14-6-4-10(19)20/h15H,1-7,12-13H2,(H,14,18)(H,16,17)(H,19,20)

AuxInfo 1/1/N:8,9,5,7,11,10,6,1,2,3,4,12,13,15,16,14,17,18,19,20/E:(12,13)(19,20)/F:m/E:m/rA:41nCCCCCCCCCCCN+NNNNOOOO-HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s5;s8;s7;s9;d4;s4;s1s6;s2s10;s4s11;d1;d2;d3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s16;s12;/rC:;.5,2.5981,0;1.5,6.0622,0;-3.5,-4.3301,0;-.5,-.866,0;0,1.7321,0;1,5.1962,0;-1,-1.7321,0;-1.5,-2.5981,0;.5,4.3301,0;-2,-3.4641,0;-4,-3.4641,0;-4,-5.1962,0;-.5,.866,0;0,3.4641,0;-2.5,-4.3301,0;1,0,0;1.5,2.5981,0;2.5,6.0622,0;1,6.9282,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;1.433,4.9462,0;.567,5.4462,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.933,4.0801,0;.067,4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.75,-3.0311,0;-4.5,-5.1962,0;-3.75,-5.6292,0;-1,.866,0;-.5,3.4641,0;-2.25,-4.7631,0;-4.5,-3.4641,0;

Duplicates CHEMBL100246_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100246_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100246_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100246_s0_p7.sdf

Formula	C₁₁H₂₁N₅O₄
MW	287.32
InChIKey	IQDVLYGTXJSNER-YVXDKGENNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.26
logP	0.5338
PSA	159.57
MR	72.8287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.85085
PM7_Total_Energy_ev	-3747.89281
PM7_Electronic_Energy_ev	-27040.87998
PM7_Dipole_Debye	9.55618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	-0.257
PM7_COSMO_Area_square_ang	294.48
PM7_COSMO_Volue_cubic_ang	339.92
PM7_Electron_Affinity_ev	0.257
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	9.243
PM7_Global_Hardness_ev	4.6215
PM7_Global_Softness_ev	0.21637996321540626
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-1.155375
PM7_Electrophilicity_ev	2.5748958400952073
OPENEYE_Name	3-[[2-[5-[[amino(azaniumylidene)methyl]amino]pentanoylamino]acetyl]amino]propanoate
SMILES	C(=O)(CCCCNC(=[NH2+])N)NCC(=O)NCCC(=O)[O-]
Canonical_SMILES	NC(=[NH2])NCCCCC(=O)NCC(=O)NCCC(=O)O
InChI	1/C11H21N5O4/c12-11(13)15-5-2-1-3-8(17)16-7-9(18)14-6-4-10(19)20/h1-7H2,(H,14,18)(H,16,17)(H,19,20)(H4,12,13,15)/f/h14-16H,12-13H2
InChI_3D	1S/C11H22N5O4/c12-11(13)15-5-2-1-3-8(17)16-7-9(18)14-6-4-10(19)20/h15H,1-7,12-13H2,(H,14,18)(H,16,17)(H,19,20)
AuxInfo	1/1/N:8,9,5,7,11,10,6,1,2,3,4,12,13,15,16,14,17,18,19,20/E:(12,13)(19,20)/F:m/E:m/rA:41nCCCCCCCCCCCN+NNNNOOOO-HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s5;s8;s7;s9;d4;s4;s1s6;s2s10;s4s11;d1;d2;d3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s16;s12;/rC:;.5,2.5981,0;1.5,6.0622,0;-3.5,-4.3301,0;-.5,-.866,0;0,1.7321,0;1,5.1962,0;-1,-1.7321,0;-1.5,-2.5981,0;.5,4.3301,0;-2,-3.4641,0;-4,-3.4641,0;-4,-5.1962,0;-.5,.866,0;0,3.4641,0;-2.5,-4.3301,0;1,0,0;1.5,2.5981,0;2.5,6.0622,0;1,6.9282,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;1.433,4.9462,0;.567,5.4462,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.933,4.0801,0;.067,4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.75,-3.0311,0;-4.5,-5.1962,0;-3.75,-5.6292,0;-1,.866,0;-.5,3.4641,0;-2.25,-4.7631,0;-4.5,-3.4641,0;
Duplicates	CHEMBL100246_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100246_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100246_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100246_s0_p7.sdf