CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102493_p0 (2643)

Formula C₄H₁₀N₂O₂

MW 118.14

InChIKey OGNSCSPNOLGXSM-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -4.29

logP 0.1477

PSA 89.34

MR 28.5286

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.96814

PM7_Total_Energy_ev -1589.62533

PM7_Electronic_Energy_ev -6986.44362

PM7_Dipole_Debye 2.38472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.884

PM7_LUMO_Energy_ev 0.499

PM7_COSMO_Area_square_ang 155.06

PM7_COSMO_Volue_cubic_ang 149.33

PM7_Electron_Affinity_ev -0.499

PM7_Ionization_Energy_ev 9.884

PM7_Energy_Gap_ev 10.383

PM7_Global_Hardness_ev 5.1915

PM7_Global_Softness_ev 0.19262255610131945

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -1.297875

PM7_Electrophilicity_ev 2.120731604545892

OPENEYE_Name (2~{R})-2,4-diaminobutanoic acid

SMILES C(=O)(C(CCN)N)O

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

InChI 1/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/f/h7H

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

AuxInfo 1/1/N:2,3,4,1,5,6,7,8/E:(7,8)/F:2,3,4,1,5,6,8,7/rA:18cCCCCNNOOHHHHHHHHHH/rB:;s2;s1s2;s3;s4;d1;s1;s2;s2;s3;s3;s4;s5;s5;s6;s6;s8;/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;2.5311,-2.116,0;2.0981,-2.866,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates CHEMBL102493_p0;CHEMBL307931_s0_p0;CHEMBL321357_p0;CHEMBL1986815_m1_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102493_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102493_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102493_p0.sdf

Formula	C₄H₁₀N₂O₂
MW	118.14
InChIKey	OGNSCSPNOLGXSM-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-4.29
logP	0.1477
PSA	89.34
MR	28.5286
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.96814
PM7_Total_Energy_ev	-1589.62533
PM7_Electronic_Energy_ev	-6986.44362
PM7_Dipole_Debye	2.38472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.884
PM7_LUMO_Energy_ev	0.499
PM7_COSMO_Area_square_ang	155.06
PM7_COSMO_Volue_cubic_ang	149.33
PM7_Electron_Affinity_ev	-0.499
PM7_Ionization_Energy_ev	9.884
PM7_Energy_Gap_ev	10.383
PM7_Global_Hardness_ev	5.1915
PM7_Global_Softness_ev	0.19262255610131945
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-1.297875
PM7_Electrophilicity_ev	2.120731604545892
OPENEYE_Name	(2~{R})-2,4-diaminobutanoic acid
SMILES	C(=O)(C(CCN)N)O
Canonical_SMILES	N[C@@H](C(=O)O)CCN
InChI	1/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/f/h7H
InChI_3D	1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8/E:(7,8)/F:2,3,4,1,5,6,8,7/rA:18cCCCCNNOOHHHHHHHHHH/rB:;s2;s1s2;s3;s4;d1;s1;s2;s2;s3;s3;s4;s5;s5;s6;s6;s8;/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;2.5311,-2.116,0;2.0981,-2.866,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	CHEMBL102493_p0;CHEMBL307931_s0_p0;CHEMBL321357_p0;CHEMBL1986815_m1_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102493_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102493_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102493_p0.sdf