CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04061_p7 (4361)

Formula C₁₁H₁₃NO₂

MW 191.23

InChIKey GUDHMDVRURNAHL-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.38

logP 0.0965

PSA 64.94

MR 54.4179

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.8472

PM7_Total_Energy_ev -2302.67322

PM7_Electronic_Energy_ev -13511.55088

PM7_Dipole_Debye 10.20983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev 0.019

PM7_COSMO_Area_square_ang 218.57

PM7_COSMO_Volue_cubic_ang 231.35

PM7_Electron_Affinity_ev -0.019

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 9.479

PM7_Global_Hardness_ev 4.7395

PM7_Global_Softness_ev 0.2109927207511341

PM7_Chemical_Potential_ev -4.7205

PM7_Electronigativity_ev 4.7205

PM7_Back_Donation_Energy_ev -1.184875

PM7_Electrophilicity_ev 2.3507880841860955

OPENEYE_Name (2~{R})-2-azaniumyl-2-indan-2-yl-acetate

SMILES c1ccc2c(c1)CC(C2)C(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@@H](C(=O)O)C1Cc2c(C1)cccc2

InChI 1/C11H13NO2/c12-10(11(13)14)9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6,12H2,(H,13,14)/f/h12H

InChI_3D 1S/C11H13NO2/c12-10(11(13)14)9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6,12H2,(H,13,14)/p+1/t10-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,10,11,7,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(13,14)/F:m/E:m/rA:27cCCCCCCCCCCCN+OO-HHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s8s9;s7s10;s11;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;5.2554,-.0756,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.5862,.6675,0;5.3293,1.3367,0;4.9465,-1.0267,0;6.2335,.1324,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;4.2516,1.039,0;5.6639,.9651,0;4.9947,1.7082,0;5.7008,1.6713,0;

Duplicates DB04061_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04061_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04061_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04061_p7.sdf

Formula	C₁₁H₁₃NO₂
MW	191.23
InChIKey	GUDHMDVRURNAHL-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.38
logP	0.0965
PSA	64.94
MR	54.4179
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.8472
PM7_Total_Energy_ev	-2302.67322
PM7_Electronic_Energy_ev	-13511.55088
PM7_Dipole_Debye	10.20983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	0.019
PM7_COSMO_Area_square_ang	218.57
PM7_COSMO_Volue_cubic_ang	231.35
PM7_Electron_Affinity_ev	-0.019
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	9.479
PM7_Global_Hardness_ev	4.7395
PM7_Global_Softness_ev	0.2109927207511341
PM7_Chemical_Potential_ev	-4.7205
PM7_Electronigativity_ev	4.7205
PM7_Back_Donation_Energy_ev	-1.184875
PM7_Electrophilicity_ev	2.3507880841860955
OPENEYE_Name	(2~{R})-2-azaniumyl-2-indan-2-yl-acetate
SMILES	c1ccc2c(c1)CC(C2)C(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@@H](C(=O)O)C1Cc2c(C1)cccc2
InChI	1/C11H13NO2/c12-10(11(13)14)9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6,12H2,(H,13,14)/f/h12H
InChI_3D	1S/C11H13NO2/c12-10(11(13)14)9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6,12H2,(H,13,14)/p+1/t10-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,10,11,7,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(13,14)/F:m/E:m/rA:27cCCCCCCCCCCCN+OO-HHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s8s9;s7s10;s11;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;5.2554,-.0756,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.5862,.6675,0;5.3293,1.3367,0;4.9465,-1.0267,0;6.2335,.1324,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;4.2516,1.039,0;5.6639,.9651,0;4.9947,1.7082,0;5.7008,1.6713,0;
Duplicates	DB04061_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04061_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04061_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04061_p7.sdf