CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02960_p7 (3241)

Formula C₁₁H₁₇N₂O₂

MW 209.27

InChIKey IHQRRZIPLZXOKB-JUJWLOJINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.77

logP -1.0334

PSA 81.55

MR 60.5913

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.45295

PM7_Total_Energy_ev -2534.30433

PM7_Electronic_Energy_ev -14983.91688

PM7_Dipole_Debye 43.8189

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.778

PM7_LUMO_Energy_ev -5.529

PM7_COSMO_Area_square_ang 261.17

PM7_COSMO_Volue_cubic_ang 267.78

PM7_Electron_Affinity_ev 5.529

PM7_Ionization_Energy_ev 9.778

PM7_Energy_Gap_ev 4.249

PM7_Global_Hardness_ev 2.1245

PM7_Global_Softness_ev 0.4706989879971758

PM7_Chemical_Potential_ev -7.6535

PM7_Electronigativity_ev 7.6535

PM7_Back_Donation_Energy_ev -0.531125

PM7_Electrophilicity_ev 13.785846610967287

OPENEYE_Name 3-[[4-(azaniumylmethyl)phenyl]methylammonio]propanoate

SMILES c1cc(ccc1C[NH2+]CCC(=O)[O-])C[NH3+]

Canonical_SMILES [NH3+]Cc1ccc(cc1)C[NH2+]CCC(=O)O

InChI 1/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)/p+1/fC11H17N2O2/h12-13H/q+1

InChI_3D 1S/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)/p+2

AuxInfo 1/1/N:3,4,1,2,10,11,9,8,6,5,7,13,12,14,15/E:(1,2)(3,4)(14,15)/F:m/E:m/rA:32nCCCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7;s10;s8s11;s9;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-5,0;0,-1,0;0,3.0104,0;0,-4,0;0,-3,0;0,-2,0;-1,3.0104,0;-.866,-5.5,0;.866,-5.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;0,3.5104,0;.5,3.0104,0;-.5,-4,0;.5,-4,0;-.5,-3,0;.5,-3,0;.5,-2,0;-1,2.5104,0;-1,3.5104,0;-.5,-2,0;-1.5,3.0104,0;

Duplicates DB02960_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02960_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02960_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02960_p7.sdf

Formula	C₁₁H₁₇N₂O₂
MW	209.27
InChIKey	IHQRRZIPLZXOKB-JUJWLOJINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.77
logP	-1.0334
PSA	81.55
MR	60.5913
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.45295
PM7_Total_Energy_ev	-2534.30433
PM7_Electronic_Energy_ev	-14983.91688
PM7_Dipole_Debye	43.8189
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.778
PM7_LUMO_Energy_ev	-5.529
PM7_COSMO_Area_square_ang	261.17
PM7_COSMO_Volue_cubic_ang	267.78
PM7_Electron_Affinity_ev	5.529
PM7_Ionization_Energy_ev	9.778
PM7_Energy_Gap_ev	4.249
PM7_Global_Hardness_ev	2.1245
PM7_Global_Softness_ev	0.4706989879971758
PM7_Chemical_Potential_ev	-7.6535
PM7_Electronigativity_ev	7.6535
PM7_Back_Donation_Energy_ev	-0.531125
PM7_Electrophilicity_ev	13.785846610967287
OPENEYE_Name	3-[[4-(azaniumylmethyl)phenyl]methylammonio]propanoate
SMILES	c1cc(ccc1C[NH2+]CCC(=O)[O-])C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccc(cc1)C[NH2+]CCC(=O)O
InChI	1/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)/p+1/fC11H17N2O2/h12-13H/q+1
InChI_3D	1S/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)/p+2
AuxInfo	1/1/N:3,4,1,2,10,11,9,8,6,5,7,13,12,14,15/E:(1,2)(3,4)(14,15)/F:m/E:m/rA:32nCCCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7;s10;s8s11;s9;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-5,0;0,-1,0;0,3.0104,0;0,-4,0;0,-3,0;0,-2,0;-1,3.0104,0;-.866,-5.5,0;.866,-5.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;0,3.5104,0;.5,3.0104,0;-.5,-4,0;.5,-4,0;-.5,-3,0;.5,-3,0;.5,-2,0;-1,2.5104,0;-1,3.5104,0;-.5,-2,0;-1.5,3.0104,0;
Duplicates	DB02960_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02960_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02960_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02960_p7.sdf