CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101999_s0_p0 (2152)

Formula C₉H₁₇N₃O₂

MW 199.25

InChIKey VWIKYYSVWWGXTK-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.36

logP 0.8454

PSA 90.41

MR 58.1439

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.7802

PM7_Total_Energy_ev -2484.35579

PM7_Electronic_Energy_ev -14986.8502

PM7_Dipole_Debye 5.182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev 0.231

PM7_COSMO_Area_square_ang 239.8

PM7_COSMO_Volue_cubic_ang 255.58

PM7_Electron_Affinity_ev -0.231

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 8.921

PM7_Global_Hardness_ev 4.4605

PM7_Global_Softness_ev 0.22419011321600718

PM7_Chemical_Potential_ev -4.2295

PM7_Electronigativity_ev 4.2295

PM7_Back_Donation_Energy_ev -1.115125

PM7_Electrophilicity_ev 2.0052315043156597

OPENEYE_Name (2~{S})-2-amino-3-[(3~{R})-1-ethanimidoylpyrrolidin-3-yl]propanoic acid

SMILES C(=N)(C)N1CCC(C1)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](C[C@H]1CCN(C1)C(=N)C)N

InChI 1/C9H17N3O2/c1-6(10)12-3-2-7(5-12)4-8(11)9(13)14/h7-8,10H,2-5,11H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C9H17N3O2/c1-6(10)12-3-2-7(5-12)4-8(11)9(13)14/h7-8,10H,2-5,11H2,1H3,(H,13,14)/b10-6-/t7-,8+/m1/s1

AuxInfo 1/1/N:7,3,4,8,5,1,6,9,2,10,12,11,13,14/E:(13,14)/F:7,3,4,8,5,1,6,9,2,10,12,11,14,13/rA:31cCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s1;s6;s2s8;w1;s1s4s5;s9;d2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s10;s12;s12;s14;/rC:.4993,2.5426,0;3.481,-1.5539,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.3645,3.0439,0;2.7127,-.3666,0;3.6905,-.5761,0;-.3675,3.0413,0;.5008,1.5426,0;4.6683,-.7856,0;2.5294,-1.8614,0;4.2231,-2.2242,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;2.8174,.1223,0;2.6079,-.8555,0;3.7952,-.0872,0;-.8001,2.7906,0;5.0035,-.4145,0;4.822,-1.2613,0;4.1183,-2.7131,0;

Duplicates CHEMBL101999_s0_p0;CHEMBL102053_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101999_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101999_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101999_s0_p0.sdf

Formula	C₉H₁₇N₃O₂
MW	199.25
InChIKey	VWIKYYSVWWGXTK-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.36
logP	0.8454
PSA	90.41
MR	58.1439
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.7802
PM7_Total_Energy_ev	-2484.35579
PM7_Electronic_Energy_ev	-14986.8502
PM7_Dipole_Debye	5.182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	0.231
PM7_COSMO_Area_square_ang	239.8
PM7_COSMO_Volue_cubic_ang	255.58
PM7_Electron_Affinity_ev	-0.231
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	8.921
PM7_Global_Hardness_ev	4.4605
PM7_Global_Softness_ev	0.22419011321600718
PM7_Chemical_Potential_ev	-4.2295
PM7_Electronigativity_ev	4.2295
PM7_Back_Donation_Energy_ev	-1.115125
PM7_Electrophilicity_ev	2.0052315043156597
OPENEYE_Name	(2~{S})-2-amino-3-[(3~{R})-1-ethanimidoylpyrrolidin-3-yl]propanoic acid
SMILES	C(=N)(C)N1CCC(C1)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](C[C@H]1CCN(C1)C(=N)C)N
InChI	1/C9H17N3O2/c1-6(10)12-3-2-7(5-12)4-8(11)9(13)14/h7-8,10H,2-5,11H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C9H17N3O2/c1-6(10)12-3-2-7(5-12)4-8(11)9(13)14/h7-8,10H,2-5,11H2,1H3,(H,13,14)/b10-6-/t7-,8+/m1/s1
AuxInfo	1/1/N:7,3,4,8,5,1,6,9,2,10,12,11,13,14/E:(13,14)/F:7,3,4,8,5,1,6,9,2,10,12,11,14,13/rA:31cCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s1;s6;s2s8;w1;s1s4s5;s9;d2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s10;s12;s12;s14;/rC:.4993,2.5426,0;3.481,-1.5539,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.3645,3.0439,0;2.7127,-.3666,0;3.6905,-.5761,0;-.3675,3.0413,0;.5008,1.5426,0;4.6683,-.7856,0;2.5294,-1.8614,0;4.2231,-2.2242,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;2.8174,.1223,0;2.6079,-.8555,0;3.7952,-.0872,0;-.8001,2.7906,0;5.0035,-.4145,0;4.822,-1.2613,0;4.1183,-2.7131,0;
Duplicates	CHEMBL101999_s0_p0;CHEMBL102053_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101999_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101999_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101999_s0_p0.sdf