CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107528_s0_p0_t0 (8043)

Formula C₉H₂₀N₄O₂

MW 216.28

InChIKey AOMXURITGZJPKB-NVWQLKMJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.18

logP 1.2843

PSA 111.23

MR 59.0503

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.69319

PM7_Total_Energy_ev -2710.93281

PM7_Electronic_Energy_ev -16308.31584

PM7_Dipole_Debye 3.75647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev 0.267

PM7_COSMO_Area_square_ang 275.51

PM7_COSMO_Volue_cubic_ang 280.98

PM7_Electron_Affinity_ev -0.267

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 9.04

PM7_Global_Hardness_ev 4.52

PM7_Global_Softness_ev 0.22123893805309736

PM7_Chemical_Potential_ev -4.253

PM7_Electronigativity_ev 4.253

PM7_Back_Donation_Energy_ev -1.13

PM7_Electrophilicity_ev 2.0008859513274335

OPENEYE_Name (2~{S})-2-amino-5-[(~{N}-propylcarbamimidoyl)amino]pentanoic acid

SMILES C(=O)(C(CCCNC(=N)NCCC)N)O

Canonical_SMILES CCCNC(=N)NCCC[C@@H](C(=O)O)N

InChI 1/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/f/h11-14H

InChI_3D 1S/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/t7-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,1,2,11,10,12,13,14,15/E:(14,15)/F:3,4,5,6,7,8,9,1,2,11,10,12,13,15,14/rA:35cCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s4;s5;s1s6;w2;s9;s2s7;s2s8;d1;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s15;/rC:;-2,-5.1962,0;-1,-8.6603,0;-1.5,-7.7942,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-6.9282,0;-2,-3.4641,0;-.5,-.866,0;-1,-5.1962,0;.366,-1.366,0;-2.5,-6.0622,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-.567,-8.4103,0;-1.433,-8.9103,0;-.75,-9.0933,0;-1.933,-8.0442,0;-1.067,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.433,-7.1782,0;-1.567,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;-.75,-4.7631,0;.799,-1.116,0;.366,-1.866,0;-3,-6.0622,0;-3,-4.3301,0;-.25,1.299,0;

Duplicates CHEMBL107528_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107528_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107528_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107528_s0_p0_t0.sdf

Formula	C₉H₂₀N₄O₂
MW	216.28
InChIKey	AOMXURITGZJPKB-NVWQLKMJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.18
logP	1.2843
PSA	111.23
MR	59.0503
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.69319
PM7_Total_Energy_ev	-2710.93281
PM7_Electronic_Energy_ev	-16308.31584
PM7_Dipole_Debye	3.75647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	0.267
PM7_COSMO_Area_square_ang	275.51
PM7_COSMO_Volue_cubic_ang	280.98
PM7_Electron_Affinity_ev	-0.267
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	9.04
PM7_Global_Hardness_ev	4.52
PM7_Global_Softness_ev	0.22123893805309736
PM7_Chemical_Potential_ev	-4.253
PM7_Electronigativity_ev	4.253
PM7_Back_Donation_Energy_ev	-1.13
PM7_Electrophilicity_ev	2.0008859513274335
OPENEYE_Name	(2~{S})-2-amino-5-[(~{N}-propylcarbamimidoyl)amino]pentanoic acid
SMILES	C(=O)(C(CCCNC(=N)NCCC)N)O
Canonical_SMILES	CCCNC(=N)NCCC[C@@H](C(=O)O)N
InChI	1/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/f/h11-14H
InChI_3D	1S/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/t7-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,1,2,11,10,12,13,14,15/E:(14,15)/F:3,4,5,6,7,8,9,1,2,11,10,12,13,15,14/rA:35cCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s4;s5;s1s6;w2;s9;s2s7;s2s8;d1;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s15;/rC:;-2,-5.1962,0;-1,-8.6603,0;-1.5,-7.7942,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-6.9282,0;-2,-3.4641,0;-.5,-.866,0;-1,-5.1962,0;.366,-1.366,0;-2.5,-6.0622,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-.567,-8.4103,0;-1.433,-8.9103,0;-.75,-9.0933,0;-1.933,-8.0442,0;-1.067,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.433,-7.1782,0;-1.567,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;-.75,-4.7631,0;.799,-1.116,0;.366,-1.866,0;-3,-6.0622,0;-3,-4.3301,0;-.25,1.299,0;
Duplicates	CHEMBL107528_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107528_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107528_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107528_s0_p0_t0.sdf