CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13578_p7 (11341)

Formula C₁₃H₂₁N₂O₂

MW 237.32

InChIKey BXMFKNRZTLNAFY-YBTQIYCRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 1.2262

PSA 68.93

MR 70.2203

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.07085

PM7_Total_Energy_ev -2837.06751

PM7_Electronic_Energy_ev -18159.12673

PM7_Dipole_Debye 12.97807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.596

PM7_LUMO_Energy_ev -4.017

PM7_COSMO_Area_square_ang 300.67

PM7_COSMO_Volue_cubic_ang 311.02

PM7_Electron_Affinity_ev 4.017

PM7_Ionization_Energy_ev 10.596

PM7_Energy_Gap_ev 6.579

PM7_Global_Hardness_ev 3.2895

PM7_Global_Softness_ev 0.3039975680194558

PM7_Chemical_Potential_ev -7.3065

PM7_Electronigativity_ev 7.3065

PM7_Back_Donation_Energy_ev -0.822375

PM7_Electrophilicity_ev 8.11444630642955

OPENEYE_Name 2-(3-aminobenzoyl)oxyethyl-isobutyl-ammonium

SMILES c1cc(cc(c1)N)C(=O)OCC[NH2+]CC(C)C

Canonical_SMILES CC(C[NH2+]CCOC(=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/p+1/fC13H21N2O2/h15H/q+1

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/p+1

AuxInfo 1/1/N:8,9,1,2,3,10,12,4,11,13,5,6,7,14,15,16,17/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;4.2558,5.1176,0;3.2572,6.119,0;3.2514,2.119,0;3.2543,4.119,0;3.25,1.119,0;3.2558,5.119,0;0,3.0104,0;3.2529,3.119,0;2.3803,-1.3797,0;3.2485,.119,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.255,4.6176,0;4.2565,5.6176,0;4.7558,5.1169,0;2.7572,6.1198,0;3.7572,6.1183,0;3.258,6.619,0;3.7514,2.1183,0;2.7514,2.1198,0;2.7543,4.1198,0;3.7543,4.1183,0;2.75,1.1198,0;3.75,1.1183,0;2.7558,5.1198,0;-.433,3.2604,0;.433,3.2604,0;2.7529,3.1198,0;3.7529,3.1183,0;

Duplicates DB13578_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13578_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13578_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13578_p7.sdf

Formula	C₁₃H₂₁N₂O₂
MW	237.32
InChIKey	BXMFKNRZTLNAFY-YBTQIYCRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	1.2262
PSA	68.93
MR	70.2203
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.07085
PM7_Total_Energy_ev	-2837.06751
PM7_Electronic_Energy_ev	-18159.12673
PM7_Dipole_Debye	12.97807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.596
PM7_LUMO_Energy_ev	-4.017
PM7_COSMO_Area_square_ang	300.67
PM7_COSMO_Volue_cubic_ang	311.02
PM7_Electron_Affinity_ev	4.017
PM7_Ionization_Energy_ev	10.596
PM7_Energy_Gap_ev	6.579
PM7_Global_Hardness_ev	3.2895
PM7_Global_Softness_ev	0.3039975680194558
PM7_Chemical_Potential_ev	-7.3065
PM7_Electronigativity_ev	7.3065
PM7_Back_Donation_Energy_ev	-0.822375
PM7_Electrophilicity_ev	8.11444630642955
OPENEYE_Name	2-(3-aminobenzoyl)oxyethyl-isobutyl-ammonium
SMILES	c1cc(cc(c1)N)C(=O)OCC[NH2+]CC(C)C
Canonical_SMILES	CC(C[NH2+]CCOC(=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/p+1/fC13H21N2O2/h15H/q+1
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/p+1
AuxInfo	1/1/N:8,9,1,2,3,10,12,4,11,13,5,6,7,14,15,16,17/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;4.2558,5.1176,0;3.2572,6.119,0;3.2514,2.119,0;3.2543,4.119,0;3.25,1.119,0;3.2558,5.119,0;0,3.0104,0;3.2529,3.119,0;2.3803,-1.3797,0;3.2485,.119,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.255,4.6176,0;4.2565,5.6176,0;4.7558,5.1169,0;2.7572,6.1198,0;3.7572,6.1183,0;3.258,6.619,0;3.7514,2.1183,0;2.7514,2.1198,0;2.7543,4.1198,0;3.7543,4.1183,0;2.75,1.1198,0;3.75,1.1183,0;2.7558,5.1198,0;-.433,3.2604,0;.433,3.2604,0;2.7529,3.1198,0;3.7529,3.1183,0;
Duplicates	DB13578_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13578_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13578_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13578_p7.sdf