CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102493_p7 (2644)

Formula C₄H₁₁N₂O₂

MW 119.14

InChIKey OGNSCSPNOLGXSM-JCNRFEKENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.58

logP -2.6865

PSA 92.58

MR 31.044

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.60307

PM7_Total_Energy_ev -1595.29607

PM7_Electronic_Energy_ev -7256.63787

PM7_Dipole_Debye 17.12558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.836

PM7_LUMO_Energy_ev -4.164

PM7_COSMO_Area_square_ang 154.57

PM7_COSMO_Volue_cubic_ang 147.72

PM7_Electron_Affinity_ev 4.164

PM7_Ionization_Energy_ev 12.836

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -8.5

PM7_Electronigativity_ev 8.5

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 8.33141143911439

OPENEYE_Name (2~{R})-2,4-bis(azaniumyl)butanoate

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

Canonical_SMILES OC(=O)[C@H]([NH3+])CC[NH3+]

InChI 1/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p+1/fC4H11N2O2/h5-6H/q+1

InChI_3D 1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p+2/t3-/m1/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7,8/E:(7,8)/F:m/E:m/rA:19cCCCCN+N+OO-HHHHHHHHHHH/rB:;s2;s1s2;s3;s4;d1;s1;s2;s2;s3;s3;s4;s5;s5;s6;s6;s5;s6;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;2.3481,-1.933,0;1.8481,-2.799,0;-1.616,-.799,0;-1.116,.067,0;2.5311,-2.616,0;-1.799,-.116,0;

Duplicates CHEMBL102493_p7;CHEMBL307931_s0_p7;CHEMBL321357_p7;CHEMBL1986815_m1_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102493_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102493_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102493_p7.sdf

Formula	C₄H₁₁N₂O₂
MW	119.14
InChIKey	OGNSCSPNOLGXSM-JCNRFEKENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.58
logP	-2.6865
PSA	92.58
MR	31.044
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.60307
PM7_Total_Energy_ev	-1595.29607
PM7_Electronic_Energy_ev	-7256.63787
PM7_Dipole_Debye	17.12558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.836
PM7_LUMO_Energy_ev	-4.164
PM7_COSMO_Area_square_ang	154.57
PM7_COSMO_Volue_cubic_ang	147.72
PM7_Electron_Affinity_ev	4.164
PM7_Ionization_Energy_ev	12.836
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-8.5
PM7_Electronigativity_ev	8.5
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	8.33141143911439
OPENEYE_Name	(2~{R})-2,4-bis(azaniumyl)butanoate
SMILES	C(=O)(C(CC[NH3+])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H]([NH3+])CC[NH3+]
InChI	1/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p+1/fC4H11N2O2/h5-6H/q+1
InChI_3D	1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p+2/t3-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8/E:(7,8)/F:m/E:m/rA:19cCCCCN+N+OO-HHHHHHHHHHH/rB:;s2;s1s2;s3;s4;d1;s1;s2;s2;s3;s3;s4;s5;s5;s6;s6;s5;s6;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;2.3481,-1.933,0;1.8481,-2.799,0;-1.616,-.799,0;-1.116,.067,0;2.5311,-2.616,0;-1.799,-.116,0;
Duplicates	CHEMBL102493_p7;CHEMBL307931_s0_p7;CHEMBL321357_p7;CHEMBL1986815_m1_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102493_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102493_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102493_p7.sdf