CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13578_p0 (11340)

Formula C₁₃H₂₀N₂O₂

MW 236.31

InChIKey BXMFKNRZTLNAFY-UHFFFAOYNA-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 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.6433

PSA 64.35

MR 68.9626

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.74574

PM7_Total_Energy_ev -2829.98096

PM7_Electronic_Energy_ev -17834.47304

PM7_Dipole_Debye 2.92899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.582

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 299.44

PM7_COSMO_Volue_cubic_ang 309.13

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 8.582

PM7_Energy_Gap_ev 8.118

PM7_Global_Hardness_ev 4.059

PM7_Global_Softness_ev 0.2463661000246366

PM7_Chemical_Potential_ev -4.523

PM7_Electronigativity_ev 4.523

PM7_Back_Donation_Energy_ev -1.01475

PM7_Electrophilicity_ev 2.520020817935452

OPENEYE_Name 2-(isobutylamino)ethyl 3-aminobenzoate

SMILES c1cc(cc(c1)N)C(=O)OCCNCC(C)C

Canonical_SMILES CC(CNCCOC(=O)c1cccc(c1)N)C

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

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

AuxInfo 1/0/N:8,9,1,2,3,10,12,4,11,13,5,6,7,14,15,16,17/E:(1,2)/rA:37nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;;s10;s8s9s11;s6;s10s11;d7;s7s12;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.1925,-3.0073,0;5.1911,-4.0088,0;4.3301,-.5075,0;5.194,-2.0088,0;3.4648,-.0063,0;5.1925,-3.0088,0;0,3.0104,0;5.1954,-1.0088,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1933,-2.5073,0;4.1918,-3.5073,0;3.6925,-3.0066,0;4.6911,-4.0081,0;5.6911,-4.0095,0;5.1904,-4.5088,0;4.0795,-.9402,0;4.5808,-.0749,0;5.694,-2.0095,0;4.694,-2.0081,0;3.2142,-.4389,0;3.7155,.4264,0;5.6925,-3.0095,0;-.433,3.2604,0;.433,3.2604,0;5.6288,-.7594,0;

Duplicates DB13578_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13578_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13578_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13578_p0.sdf

Formula	C₁₃H₂₀N₂O₂
MW	236.31
InChIKey	BXMFKNRZTLNAFY-UHFFFAOYNA-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	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.6433
PSA	64.35
MR	68.9626
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.74574
PM7_Total_Energy_ev	-2829.98096
PM7_Electronic_Energy_ev	-17834.47304
PM7_Dipole_Debye	2.92899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.582
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	299.44
PM7_COSMO_Volue_cubic_ang	309.13
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	8.582
PM7_Energy_Gap_ev	8.118
PM7_Global_Hardness_ev	4.059
PM7_Global_Softness_ev	0.2463661000246366
PM7_Chemical_Potential_ev	-4.523
PM7_Electronigativity_ev	4.523
PM7_Back_Donation_Energy_ev	-1.01475
PM7_Electrophilicity_ev	2.520020817935452
OPENEYE_Name	2-(isobutylamino)ethyl 3-aminobenzoate
SMILES	c1cc(cc(c1)N)C(=O)OCCNCC(C)C
Canonical_SMILES	CC(CNCCOC(=O)c1cccc(c1)N)C
InChI	1/C13H20N2O2/c1-10(2)9-15-6-7-17-13(16)11-4-3-5-12(14)8-11/h3-5,8,10,15H,6-7,9,14H2,1-2H3
InChI_3D	1S/C13H20N2O2/c1-10(2)9-15-6-7-17-13(16)11-4-3-5-12(14)8-11/h3-5,8,10,15H,6-7,9,14H2,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,10,12,4,11,13,5,6,7,14,15,16,17/E:(1,2)/rA:37nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;;s10;s8s9s11;s6;s10s11;d7;s7s12;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.1925,-3.0073,0;5.1911,-4.0088,0;4.3301,-.5075,0;5.194,-2.0088,0;3.4648,-.0063,0;5.1925,-3.0088,0;0,3.0104,0;5.1954,-1.0088,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1933,-2.5073,0;4.1918,-3.5073,0;3.6925,-3.0066,0;4.6911,-4.0081,0;5.6911,-4.0095,0;5.1904,-4.5088,0;4.0795,-.9402,0;4.5808,-.0749,0;5.694,-2.0095,0;4.694,-2.0081,0;3.2142,-.4389,0;3.7155,.4264,0;5.6925,-3.0095,0;-.433,3.2604,0;.433,3.2604,0;5.6288,-.7594,0;
Duplicates	DB13578_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13578_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13578_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13578_p0.sdf