CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106423_s0_p0_t0 (6766)

Formula C₁₀H₂₀N₄O₂

MW 228.29

InChIKey KYTTVZPAFLABJB-PSJBGBNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 11

Unbranched_Chain 5

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 -3.26

logP 1.4504

PSA 111.23

MR 63.3833

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.92931

PM7_Total_Energy_ev -2833.02256

PM7_Electronic_Energy_ev -17479.17529

PM7_Dipole_Debye 3.48196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev 0.272

PM7_COSMO_Area_square_ang 289.41

PM7_COSMO_Volue_cubic_ang 299.5

PM7_Electron_Affinity_ev -0.272

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 9.082

PM7_Global_Hardness_ev 4.541

PM7_Global_Softness_ev 0.22021581149526537

PM7_Chemical_Potential_ev -4.269

PM7_Electronigativity_ev 4.269

PM7_Back_Donation_Energy_ev -1.13525

PM7_Electrophilicity_ev 2.0066462232988327

OPENEYE_Name (2~{S})-2-amino-5-[(~{N}-but-3-enylcarbamimidoyl)amino]pentanoic acid

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

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

InChI 1/C10H20N4O2/c1-2-3-6-13-10(12)14-7-4-5-8(11)9(15)16/h2,8H,1,3-7,11H2,(H,15,16)(H3,12,13,14)/f/h12-15H

InChI_3D 1S/C10H20N4O2/c1-2-3-6-13-10(12)14-7-4-5-8(11)9(15)16/h2,8H,1,3-7,11H2,(H,15,16)(H3,12,13,14)/t8-/m0/s1

AuxInfo 1/1/N:1,2,5,6,7,8,9,10,3,4,12,11,13,14,15,16/E:(15,16)/F:1,2,5,6,7,8,9,10,3,4,12,11,13,14,16,15/rA:36cCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;;s6;s5;s6;s3s7;w4;s10;s4s8;s4s9;d3;s3;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s16;/rC:;1,0,0;8,4.4641,0;3.5,2.5981,0;1.5,.866,0;6,3.4641,0;7,3.4641,0;2,1.7321,0;5,3.4641,0;8,3.4641,0;4,1.7321,0;9,3.4641,0;2.5,2.5981,0;4,3.4641,0;8.866,4.9641,0;7.134,4.9641,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;6,2.9641,0;6,3.9641,0;7,3.9641,0;7,2.9641,0;1.567,1.9821,0;2.433,1.4821,0;5,2.9641,0;5,3.9641,0;8,2.9641,0;4.5,1.7321,0;9.25,3.8971,0;9.25,3.0311,0;2.25,3.0311,0;3.75,3.8971,0;7.134,5.4641,0;

Duplicates CHEMBL106423_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106423_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106423_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106423_s0_p0_t0.sdf

Formula	C₁₀H₂₀N₄O₂
MW	228.29
InChIKey	KYTTVZPAFLABJB-PSJBGBNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	11
Unbranched_Chain	5
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	-3.26
logP	1.4504
PSA	111.23
MR	63.3833
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.92931
PM7_Total_Energy_ev	-2833.02256
PM7_Electronic_Energy_ev	-17479.17529
PM7_Dipole_Debye	3.48196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	0.272
PM7_COSMO_Area_square_ang	289.41
PM7_COSMO_Volue_cubic_ang	299.5
PM7_Electron_Affinity_ev	-0.272
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	9.082
PM7_Global_Hardness_ev	4.541
PM7_Global_Softness_ev	0.22021581149526537
PM7_Chemical_Potential_ev	-4.269
PM7_Electronigativity_ev	4.269
PM7_Back_Donation_Energy_ev	-1.13525
PM7_Electrophilicity_ev	2.0066462232988327
OPENEYE_Name	(2~{S})-2-amino-5-[(~{N}-but-3-enylcarbamimidoyl)amino]pentanoic acid
SMILES	C=CCCNC(=N)NCCCC(C(=O)O)N
Canonical_SMILES	C=CCCNC(=N)NCCC[C@@H](C(=O)O)N
InChI	1/C10H20N4O2/c1-2-3-6-13-10(12)14-7-4-5-8(11)9(15)16/h2,8H,1,3-7,11H2,(H,15,16)(H3,12,13,14)/f/h12-15H
InChI_3D	1S/C10H20N4O2/c1-2-3-6-13-10(12)14-7-4-5-8(11)9(15)16/h2,8H,1,3-7,11H2,(H,15,16)(H3,12,13,14)/t8-/m0/s1
AuxInfo	1/1/N:1,2,5,6,7,8,9,10,3,4,12,11,13,14,15,16/E:(15,16)/F:1,2,5,6,7,8,9,10,3,4,12,11,13,14,16,15/rA:36cCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;;s6;s5;s6;s3s7;w4;s10;s4s8;s4s9;d3;s3;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s16;/rC:;1,0,0;8,4.4641,0;3.5,2.5981,0;1.5,.866,0;6,3.4641,0;7,3.4641,0;2,1.7321,0;5,3.4641,0;8,3.4641,0;4,1.7321,0;9,3.4641,0;2.5,2.5981,0;4,3.4641,0;8.866,4.9641,0;7.134,4.9641,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;6,2.9641,0;6,3.9641,0;7,3.9641,0;7,2.9641,0;1.567,1.9821,0;2.433,1.4821,0;5,2.9641,0;5,3.9641,0;8,2.9641,0;4.5,1.7321,0;9.25,3.8971,0;9.25,3.0311,0;2.25,3.0311,0;3.75,3.8971,0;7.134,5.4641,0;
Duplicates	CHEMBL106423_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106423_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106423_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106423_s0_p0_t0.sdf