CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101713_p0 (1839)

Formula C₇H₁₃N₃O₂

MW 171.2

InChIKey HLXIFDPXSXIPCZ-NTGMBSGFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -5.07

logP 0.0017

PSA 101.7

MR 47.8466

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.5758

PM7_Total_Energy_ev -2184.66946

PM7_Electronic_Energy_ev -11935.67038

PM7_Dipole_Debye 3.69273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev 0.296

PM7_COSMO_Area_square_ang 202.2

PM7_COSMO_Volue_cubic_ang 210.3

PM7_Electron_Affinity_ev -0.296

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 9.361

PM7_Global_Hardness_ev 4.6805

PM7_Global_Softness_ev 0.21365238756543103

PM7_Chemical_Potential_ev -4.3845

PM7_Electronigativity_ev 4.3845

PM7_Back_Donation_Energy_ev -1.170125

PM7_Electrophilicity_ev 2.0536096837944666

OPENEYE_Name (2~{S})-2-amino-3-[(3~{S})-5-amino-3,4-dihydro-2~{H}-pyrrol-3-yl]propanoic acid

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

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

InChI 1/C7H13N3O2/c8-5(7(11)12)1-4-2-6(9)10-3-4/h4-5H,1-3,8H2,(H2,9,10)(H,11,12)/f/h11H,9H2

InChI_3D 1S/C7H13N3O2/c8-5(7(11)12)1-4-2-6(9)10-3-4/h4-5H,1-3,8H2,(H2,9,10)(H,11,12)/t4-,5-/m0/s1

AuxInfo 1/1/N:6,3,4,5,7,1,2,10,9,8,11,12/E:(11,12)/F:6,3,4,5,7,1,2,10,9,8,12,11/rA:25cCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;s1;;s3s4;s5;s2s6;d1s4;s1;s7;d2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s9;s9;s10;s10;s12;/rC:-.3065,.9518,0;3.481,-1.5539,0;;1.3133,.9518,0;1.0015,0,0;2.7127,-.3666,0;3.6905,-.5761,0;.5008,1.5426,0;-1.2577,1.2604,0;4.6683,-.7856,0;2.5294,-1.8614,0;4.2231,-2.2242,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;2.8174,.1223,0;2.6079,-.8555,0;3.7952,-.0872,0;-1.6291,.9257,0;-1.3618,1.7495,0;5.0035,-.4145,0;4.822,-1.2613,0;4.1183,-2.7131,0;

Duplicates CHEMBL101713_p0;CHEMBL317028_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101713_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101713_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101713_p0.sdf

Formula	C₇H₁₃N₃O₂
MW	171.2
InChIKey	HLXIFDPXSXIPCZ-NTGMBSGFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-5.07
logP	0.0017
PSA	101.7
MR	47.8466
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.5758
PM7_Total_Energy_ev	-2184.66946
PM7_Electronic_Energy_ev	-11935.67038
PM7_Dipole_Debye	3.69273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	0.296
PM7_COSMO_Area_square_ang	202.2
PM7_COSMO_Volue_cubic_ang	210.3
PM7_Electron_Affinity_ev	-0.296
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	9.361
PM7_Global_Hardness_ev	4.6805
PM7_Global_Softness_ev	0.21365238756543103
PM7_Chemical_Potential_ev	-4.3845
PM7_Electronigativity_ev	4.3845
PM7_Back_Donation_Energy_ev	-1.170125
PM7_Electrophilicity_ev	2.0536096837944666
OPENEYE_Name	(2~{S})-2-amino-3-[(3~{S})-5-amino-3,4-dihydro-2~{H}-pyrrol-3-yl]propanoic acid
SMILES	C1(=NCC(C1)CC(C(=O)O)N)N
Canonical_SMILES	OC(=O)[C@H](C[C@@H]1CN=C(C1)N)N
InChI	1/C7H13N3O2/c8-5(7(11)12)1-4-2-6(9)10-3-4/h4-5H,1-3,8H2,(H2,9,10)(H,11,12)/f/h11H,9H2
InChI_3D	1S/C7H13N3O2/c8-5(7(11)12)1-4-2-6(9)10-3-4/h4-5H,1-3,8H2,(H2,9,10)(H,11,12)/t4-,5-/m0/s1
AuxInfo	1/1/N:6,3,4,5,7,1,2,10,9,8,11,12/E:(11,12)/F:6,3,4,5,7,1,2,10,9,8,12,11/rA:25cCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;s1;;s3s4;s5;s2s6;d1s4;s1;s7;d2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s9;s9;s10;s10;s12;/rC:-.3065,.9518,0;3.481,-1.5539,0;;1.3133,.9518,0;1.0015,0,0;2.7127,-.3666,0;3.6905,-.5761,0;.5008,1.5426,0;-1.2577,1.2604,0;4.6683,-.7856,0;2.5294,-1.8614,0;4.2231,-2.2242,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;2.8174,.1223,0;2.6079,-.8555,0;3.7952,-.0872,0;-1.6291,.9257,0;-1.3618,1.7495,0;5.0035,-.4145,0;4.822,-1.2613,0;4.1183,-2.7131,0;
Duplicates	CHEMBL101713_p0;CHEMBL317028_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101713_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101713_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101713_p0.sdf