CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100246_s0_p0 (267)

Formula C₁₁H₂₁N₅O₄

MW 287.32

InChIKey IQDVLYGTXJSNER-FBSPJBLHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 40

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 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.97

logP 0.3196

PSA 157.4

MR 71.866

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.11207

PM7_Total_Energy_ev -3747.90706

PM7_Electronic_Energy_ev -24214.2859

PM7_Dipole_Debye 3.4511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev 0.57

PM7_COSMO_Area_square_ang 335.92

PM7_COSMO_Volue_cubic_ang 350.93

PM7_Electron_Affinity_ev -0.57

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 9.558

PM7_Global_Hardness_ev 4.779

PM7_Global_Softness_ev 0.2092487968194183

PM7_Chemical_Potential_ev -4.209

PM7_Electronigativity_ev 4.209

PM7_Back_Donation_Energy_ev -1.19475

PM7_Electrophilicity_ev 1.8534924670433146

OPENEYE_Name 3-[[2-(5-guanidinopentanoylamino)acetyl]amino]propanoic acid

SMILES C(=O)(CCCCNC(=N)N)NCC(=O)NCCC(=O)O

Canonical_SMILES NC(=N)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/h12,14-16,19H,13H2

InChI_3D 1S/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)

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:8,9,5,7,11,10,6,1,2,3,4,12,13,15,16,14,17,18,20,19/rA:41nCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s5;s8;s7;s9;w4;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;s20;/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;1.25,7.3612,0;

Duplicates CHEMBL100246_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100246_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100246_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100246_s0_p0.sdf

Formula	C₁₁H₂₁N₅O₄
MW	287.32
InChIKey	IQDVLYGTXJSNER-FBSPJBLHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	40
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	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.97
logP	0.3196
PSA	157.4
MR	71.866
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.11207
PM7_Total_Energy_ev	-3747.90706
PM7_Electronic_Energy_ev	-24214.2859
PM7_Dipole_Debye	3.4511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	0.57
PM7_COSMO_Area_square_ang	335.92
PM7_COSMO_Volue_cubic_ang	350.93
PM7_Electron_Affinity_ev	-0.57
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	9.558
PM7_Global_Hardness_ev	4.779
PM7_Global_Softness_ev	0.2092487968194183
PM7_Chemical_Potential_ev	-4.209
PM7_Electronigativity_ev	4.209
PM7_Back_Donation_Energy_ev	-1.19475
PM7_Electrophilicity_ev	1.8534924670433146
OPENEYE_Name	3-[[2-(5-guanidinopentanoylamino)acetyl]amino]propanoic acid
SMILES	C(=O)(CCCCNC(=N)N)NCC(=O)NCCC(=O)O
Canonical_SMILES	NC(=N)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/h12,14-16,19H,13H2
InChI_3D	1S/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)
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:8,9,5,7,11,10,6,1,2,3,4,12,13,15,16,14,17,18,20,19/rA:41nCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s5;s8;s7;s9;w4;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;s20;/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;1.25,7.3612,0;
Duplicates	CHEMBL100246_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100246_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100246_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100246_s0_p0.sdf