CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106820_s0_p0_t1 (7236)

Formula C₉H₁₈N₃O₂

MW 200.26

InChIKey LMDRHVQXMBGSGU-YSQPPLAGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.93

logP 0.3095

PSA 114.81

MR 57.995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.54523

PM7_Total_Energy_ev -2490.80827

PM7_Electronic_Energy_ev -15817.86441

PM7_Dipole_Debye 9.86562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.171

PM7_LUMO_Energy_ev -3.579

PM7_COSMO_Area_square_ang 231.67

PM7_COSMO_Volue_cubic_ang 260.13

PM7_Electron_Affinity_ev 3.579

PM7_Ionization_Energy_ev 13.171

PM7_Energy_Gap_ev 9.592

PM7_Global_Hardness_ev 4.796

PM7_Global_Softness_ev 0.2085070892410342

PM7_Chemical_Potential_ev -8.375

PM7_Electronigativity_ev 8.375

PM7_Back_Donation_Energy_ev -1.199

PM7_Electrophilicity_ev 7.312408778148457

OPENEYE_Name (2~{S})-5-(1-aminobut-3-enylideneammonio)-2-azaniumyl-pentanoate

SMILES C=CCC(=[NH+]CCCC(C(=O)[O-])[NH3+])N

Canonical_SMILES N/C(=[NH]CCC[C@H]([NH3+])C(=O)O)/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)/p+1/fC9H18N3O2/h10,12H,11H2/q+1

InChI_3D 1S/C9H18N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h2,7,12H,1,3-6,10-11H2,(H,13,14)/p+1/b12-8-/t7-/m0/s1

AuxInfo 1/1/N:1,2,6,5,7,8,9,3,4,12,10,11,13,14/E:(13,14)/F:m/E:m/rA:32cCCCCCCCCCNN+N+O-OHHHHHHHHHHHHHHHHHH/rB:d1;;;s2s3;;s6;s6;s4s7;s3;w3s8;s9;s4;d4;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;1,0,0;2,1.7321,0;2.634,6.5622,0;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;1.5,2.5981,0;4,6.9282,0;2.634,7.5622,0;1.7679,6.0622,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,.616,0;1.067,1.116,0;2.067,4.5801,0;2.933,4.0801,0;3.433,4.9462,0;2.567,5.4462,0;1.567,3.7141,0;2.433,3.2141,0;3.933,5.8122,0;3.25,1.299,0;3.25,2.1651,0;1,2.5981,0;4.433,6.6782,0;3.567,7.1782,0;4.25,7.3612,0;

Duplicates CHEMBL106820_s0_p0_t1;CHEMBL106820_s0_p7_t0;CHEMBL106820_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106820_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106820_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106820_s0_p0_t1.sdf

Formula	C₉H₁₈N₃O₂
MW	200.26
InChIKey	LMDRHVQXMBGSGU-YSQPPLAGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.93
logP	0.3095
PSA	114.81
MR	57.995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.54523
PM7_Total_Energy_ev	-2490.80827
PM7_Electronic_Energy_ev	-15817.86441
PM7_Dipole_Debye	9.86562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.171
PM7_LUMO_Energy_ev	-3.579
PM7_COSMO_Area_square_ang	231.67
PM7_COSMO_Volue_cubic_ang	260.13
PM7_Electron_Affinity_ev	3.579
PM7_Ionization_Energy_ev	13.171
PM7_Energy_Gap_ev	9.592
PM7_Global_Hardness_ev	4.796
PM7_Global_Softness_ev	0.2085070892410342
PM7_Chemical_Potential_ev	-8.375
PM7_Electronigativity_ev	8.375
PM7_Back_Donation_Energy_ev	-1.199
PM7_Electrophilicity_ev	7.312408778148457
OPENEYE_Name	(2~{S})-5-(1-aminobut-3-enylideneammonio)-2-azaniumyl-pentanoate
SMILES	C=CCC(=[NH+]CCCC(C(=O)[O-])[NH3+])N
Canonical_SMILES	N/C(=[NH]CCC[C@H]([NH3+])C(=O)O)/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)/p+1/fC9H18N3O2/h10,12H,11H2/q+1
InChI_3D	1S/C9H18N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h2,7,12H,1,3-6,10-11H2,(H,13,14)/p+1/b12-8-/t7-/m0/s1
AuxInfo	1/1/N:1,2,6,5,7,8,9,3,4,12,10,11,13,14/E:(13,14)/F:m/E:m/rA:32cCCCCCCCCCNN+N+O-OHHHHHHHHHHHHHHHHHH/rB:d1;;;s2s3;;s6;s6;s4s7;s3;w3s8;s9;s4;d4;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;1,0,0;2,1.7321,0;2.634,6.5622,0;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;1.5,2.5981,0;4,6.9282,0;2.634,7.5622,0;1.7679,6.0622,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,.616,0;1.067,1.116,0;2.067,4.5801,0;2.933,4.0801,0;3.433,4.9462,0;2.567,5.4462,0;1.567,3.7141,0;2.433,3.2141,0;3.933,5.8122,0;3.25,1.299,0;3.25,2.1651,0;1,2.5981,0;4.433,6.6782,0;3.567,7.1782,0;4.25,7.3612,0;
Duplicates	CHEMBL106820_s0_p0_t1;CHEMBL106820_s0_p7_t0;CHEMBL106820_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106820_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106820_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106820_s0_p0_t1.sdf