CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04292_p0 (4605)

Formula C₁₃H₂₀N₂O₂

MW 236.31

InChIKey RXWNCPQKMXQDHN-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.41

logP 2.2302

PSA 75.35

MR 67.6899

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.71184

PM7_Total_Energy_ev -2830.13122

PM7_Electronic_Energy_ev -18545.02748

PM7_Dipole_Debye 3.00973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev 0.014

PM7_COSMO_Area_square_ang 287.47

PM7_COSMO_Volue_cubic_ang 310.33

PM7_Electron_Affinity_ev -0.014

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 9.058

PM7_Global_Hardness_ev 4.529

PM7_Global_Softness_ev 0.22079929344226099

PM7_Chemical_Potential_ev -4.515

PM7_Electronigativity_ev 4.515

PM7_Back_Donation_Energy_ev -1.13225

PM7_Electrophilicity_ev 2.250521638330757

OPENEYE_Name (2~{S})-2-amino-3-[4-[(isopropylamino)methyl]phenyl]propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)N)CNC(C)C

Canonical_SMILES CC(NCc1ccc(cc1)C[C@@H](C(=O)O)N)C

InChI 1/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1

AuxInfo 1/1/N:8,9,1,2,3,4,10,11,13,5,6,12,7,14,15,16,17/E:(1,2)(3,4)(5,6)(16,17)/F:8,9,1,2,3,4,10,11,13,5,6,12,7,14,15,17,16/E:(1,2)(3,4)(5,6)/rA:37cCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s6;s7s10;s8s9;s12;s11s13;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;-1.366,3.6444,0;-.366,5.3764,0;0,-1,0;0,3.0104,0;0,-2,0;-.866,4.5104,0;0,-3,0;0,4.0104,0;1.5,-2.866,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.799,3.8944,0;-.933,3.3944,0;-1.616,3.2114,0;.067,5.1264,0;-.799,5.6264,0;-.116,5.8094,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;-.5,-2,0;-1.299,4.7604,0;.433,-3.25,0;-.433,-3.25,0;.433,4.2604,0;2,-1.134,0;

Duplicates DB04292_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04292_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04292_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04292_p0.sdf

Formula	C₁₃H₂₀N₂O₂
MW	236.31
InChIKey	RXWNCPQKMXQDHN-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.41
logP	2.2302
PSA	75.35
MR	67.6899
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.71184
PM7_Total_Energy_ev	-2830.13122
PM7_Electronic_Energy_ev	-18545.02748
PM7_Dipole_Debye	3.00973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	0.014
PM7_COSMO_Area_square_ang	287.47
PM7_COSMO_Volue_cubic_ang	310.33
PM7_Electron_Affinity_ev	-0.014
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	9.058
PM7_Global_Hardness_ev	4.529
PM7_Global_Softness_ev	0.22079929344226099
PM7_Chemical_Potential_ev	-4.515
PM7_Electronigativity_ev	4.515
PM7_Back_Donation_Energy_ev	-1.13225
PM7_Electrophilicity_ev	2.250521638330757
OPENEYE_Name	(2~{S})-2-amino-3-[4-[(isopropylamino)methyl]phenyl]propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)N)CNC(C)C
Canonical_SMILES	CC(NCc1ccc(cc1)C[C@@H](C(=O)O)N)C
InChI	1/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1
AuxInfo	1/1/N:8,9,1,2,3,4,10,11,13,5,6,12,7,14,15,16,17/E:(1,2)(3,4)(5,6)(16,17)/F:8,9,1,2,3,4,10,11,13,5,6,12,7,14,15,17,16/E:(1,2)(3,4)(5,6)/rA:37cCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s6;s7s10;s8s9;s12;s11s13;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;-1.366,3.6444,0;-.366,5.3764,0;0,-1,0;0,3.0104,0;0,-2,0;-.866,4.5104,0;0,-3,0;0,4.0104,0;1.5,-2.866,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.799,3.8944,0;-.933,3.3944,0;-1.616,3.2114,0;.067,5.1264,0;-.799,5.6264,0;-.116,5.8094,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;-.5,-2,0;-1.299,4.7604,0;.433,-3.25,0;-.433,-3.25,0;.433,4.2604,0;2,-1.134,0;
Duplicates	DB04292_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04292_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04292_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04292_p0.sdf