CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101713_p7 (1840)

Formula C₇H₁₄N₃O₂

MW 172.21

InChIKey HLXIFDPXSXIPCZ-GWJIPGSANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

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 -4.36

logP -1.2012

PSA 114.81

MR 50.067

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.40304

PM7_Total_Energy_ev -2191.05261

PM7_Electronic_Energy_ev -12299.83285

PM7_Dipole_Debye 13.86254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.372

PM7_LUMO_Energy_ev -4.514

PM7_COSMO_Area_square_ang 201.76

PM7_COSMO_Volue_cubic_ang 209.1

PM7_Electron_Affinity_ev 4.514

PM7_Ionization_Energy_ev 12.372

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -8.443

PM7_Electronigativity_ev 8.443

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 9.071551158055485

OPENEYE_Name (2~{S})-3-[(3~{S})-5-amino-3,4-dihydro-2~{H}-pyrrol-1-ium-3-yl]-2-azaniumyl-propanoate

SMILES C1(=[NH+]CC(C1)CC(C(=O)[O-])[NH3+])N

Canonical_SMILES OC(=O)[C@H](C[C@@H]1C[NH]=C(C1)N)[NH3+]

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)/p+1/fC7H14N3O2/h8,10H,9H2/q+1

InChI_3D 1S/C7H14N3O2/c8-5(7(11)12)1-4-2-6(9)10-3-4/h4-5,10H,1-3,8-9H2,(H,11,12)/p+1/t4-,5-/m0/s1

AuxInfo 1/1/N:6,3,4,5,7,1,2,10,9,8,11,12/E:(11,12)/F:m/E:m/rA:26cCCCCCCCN+NN+OO-HHHHHHHHHHHHHH/rB:;s1;;s3s4;s5;s2s6;d1s4;s1;s7;d2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s9;s9;s10;s10;s8;s10;/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;4.773,-.2967,0;4.5636,-1.2745,0;.5,2.0426,0;5.1572,-.8903,0;

Duplicates CHEMBL101713_p7;CHEMBL317028_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101713_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101713_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101713_p7.sdf

Formula	C₇H₁₄N₃O₂
MW	172.21
InChIKey	HLXIFDPXSXIPCZ-GWJIPGSANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
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	-4.36
logP	-1.2012
PSA	114.81
MR	50.067
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.40304
PM7_Total_Energy_ev	-2191.05261
PM7_Electronic_Energy_ev	-12299.83285
PM7_Dipole_Debye	13.86254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.372
PM7_LUMO_Energy_ev	-4.514
PM7_COSMO_Area_square_ang	201.76
PM7_COSMO_Volue_cubic_ang	209.1
PM7_Electron_Affinity_ev	4.514
PM7_Ionization_Energy_ev	12.372
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-8.443
PM7_Electronigativity_ev	8.443
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	9.071551158055485
OPENEYE_Name	(2~{S})-3-[(3~{S})-5-amino-3,4-dihydro-2~{H}-pyrrol-1-ium-3-yl]-2-azaniumyl-propanoate
SMILES	C1(=[NH+]CC(C1)CC(C(=O)[O-])[NH3+])N
Canonical_SMILES	OC(=O)[C@H](C[C@@H]1C[NH]=C(C1)N)[NH3+]
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)/p+1/fC7H14N3O2/h8,10H,9H2/q+1
InChI_3D	1S/C7H14N3O2/c8-5(7(11)12)1-4-2-6(9)10-3-4/h4-5,10H,1-3,8-9H2,(H,11,12)/p+1/t4-,5-/m0/s1
AuxInfo	1/1/N:6,3,4,5,7,1,2,10,9,8,11,12/E:(11,12)/F:m/E:m/rA:26cCCCCCCCN+NN+OO-HHHHHHHHHHHHHH/rB:;s1;;s3s4;s5;s2s6;d1s4;s1;s7;d2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s9;s9;s10;s10;s8;s10;/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;4.773,-.2967,0;4.5636,-1.2745,0;.5,2.0426,0;5.1572,-.8903,0;
Duplicates	CHEMBL101713_p7;CHEMBL317028_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101713_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101713_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101713_p7.sdf