CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106820_s0_p0_t0 (7235)

Formula C₉H₁₇N₃O₂

MW 199.25

InChIKey LMDRHVQXMBGSGU-MNZMCXTRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.96

logP 1.5124

PSA 99.2

MR 55.7746

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.94401

PM7_Total_Energy_ev -2483.77382

PM7_Electronic_Energy_ev -14403.58012

PM7_Dipole_Debye 1.51176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev 0.414

PM7_COSMO_Area_square_ang 255.94

PM7_COSMO_Volue_cubic_ang 262.84

PM7_Electron_Affinity_ev -0.414

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 9.635

PM7_Global_Hardness_ev 4.8175

PM7_Global_Softness_ev 0.2075765438505449

PM7_Chemical_Potential_ev -4.4035

PM7_Electronigativity_ev 4.4035

PM7_Back_Donation_Energy_ev -1.204375

PM7_Electrophilicity_ev 2.012538894654904

OPENEYE_Name (2~{S})-2-amino-5-(but-3-enimidoylamino)pentanoic acid

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

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

InChI 1/C9H17N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h2,7H,1,3-6,10H2,(H2,11,12)(H,13,14)/f/h11-13H

InChI_3D 1S/C9H17N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h2,7H,1,3-6,10H2,(H2,11,12)(H,13,14)/t7-/m0/s1

AuxInfo 1/1/N:1,2,6,5,7,8,9,3,4,11,10,12,13,14/E:(13,14)/F:1,2,6,5,7,8,9,3,4,11,10,12,14,13/rA:31cCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;;;s2s3;;s6;s6;s4s7;w3;s9;s3s8;d4;s4;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s14;/rC:;1,0,0;2,1.7321,0;4.366,5.5622,0;1.5,.866,0;2.5,4.3301,0;3,5.1962,0;2,3.4641,0;3.5,6.0622,0;3,1.7321,0;4,6.9282,0;1.5,2.5981,0;4.366,4.5622,0;5.2321,6.0622,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;2.933,4.0801,0;2.067,4.5801,0;2.567,5.4462,0;3.433,4.9462,0;2.433,3.2141,0;1.567,3.7141,0;3.067,6.3122,0;3.25,2.1651,0;3.75,7.3612,0;4.5,6.9282,0;1,2.5981,0;5.6651,5.8122,0;

Duplicates CHEMBL106820_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106820_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106820_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106820_s0_p0_t0.sdf

Formula	C₉H₁₇N₃O₂
MW	199.25
InChIKey	LMDRHVQXMBGSGU-MNZMCXTRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.96
logP	1.5124
PSA	99.2
MR	55.7746
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.94401
PM7_Total_Energy_ev	-2483.77382
PM7_Electronic_Energy_ev	-14403.58012
PM7_Dipole_Debye	1.51176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	0.414
PM7_COSMO_Area_square_ang	255.94
PM7_COSMO_Volue_cubic_ang	262.84
PM7_Electron_Affinity_ev	-0.414
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	9.635
PM7_Global_Hardness_ev	4.8175
PM7_Global_Softness_ev	0.2075765438505449
PM7_Chemical_Potential_ev	-4.4035
PM7_Electronigativity_ev	4.4035
PM7_Back_Donation_Energy_ev	-1.204375
PM7_Electrophilicity_ev	2.012538894654904
OPENEYE_Name	(2~{S})-2-amino-5-(but-3-enimidoylamino)pentanoic acid
SMILES	C=CCC(=N)NCCCC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)CCCNC(=N)CC=C
InChI	1/C9H17N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h2,7H,1,3-6,10H2,(H2,11,12)(H,13,14)/f/h11-13H
InChI_3D	1S/C9H17N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h2,7H,1,3-6,10H2,(H2,11,12)(H,13,14)/t7-/m0/s1
AuxInfo	1/1/N:1,2,6,5,7,8,9,3,4,11,10,12,13,14/E:(13,14)/F:1,2,6,5,7,8,9,3,4,11,10,12,14,13/rA:31cCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;;;s2s3;;s6;s6;s4s7;w3;s9;s3s8;d4;s4;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s14;/rC:;1,0,0;2,1.7321,0;4.366,5.5622,0;1.5,.866,0;2.5,4.3301,0;3,5.1962,0;2,3.4641,0;3.5,6.0622,0;3,1.7321,0;4,6.9282,0;1.5,2.5981,0;4.366,4.5622,0;5.2321,6.0622,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;2.933,4.0801,0;2.067,4.5801,0;2.567,5.4462,0;3.433,4.9462,0;2.433,3.2141,0;1.567,3.7141,0;3.067,6.3122,0;3.25,2.1651,0;3.75,7.3612,0;4.5,6.9282,0;1,2.5981,0;5.6651,5.8122,0;
Duplicates	CHEMBL106820_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106820_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106820_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106820_s0_p0_t0.sdf