CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12664_p7 (10442)

Formula C₁₁H₁₅N₂O

MW 191.25

InChIKey MNLULKBKWKTZPE-SKXBIYBTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP -0.0972

PSA 59.7

MR 55.6478

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.69677

PM7_Total_Energy_ev -2215.09085

PM7_Electronic_Energy_ev -13297.35046

PM7_Dipole_Debye 7.17225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.584

PM7_LUMO_Energy_ev -4.048

PM7_COSMO_Area_square_ang 233.46

PM7_COSMO_Volue_cubic_ang 241.47

PM7_Electron_Affinity_ev 4.048

PM7_Ionization_Energy_ev 12.584

PM7_Energy_Gap_ev 8.536

PM7_Global_Hardness_ev 4.268

PM7_Global_Softness_ev 0.23430178069353327

PM7_Chemical_Potential_ev -8.316

PM7_Electronigativity_ev 8.316

PM7_Back_Donation_Energy_ev -1.067

PM7_Electrophilicity_ev 8.101670103092783

OPENEYE_Name (2-amino-2-oxo-ethyl)-indan-2-yl-ammonium

SMILES c1ccc2c(c1)CC(C2)[NH2+]CC(=O)N

Canonical_SMILES NC(=O)C[NH2+]C1Cc2c(C1)cccc2

InChI 1/C11H14N2O/c12-11(14)7-13-10-5-8-3-1-2-4-9(8)6-10/h1-4,10,13H,5-7H2,(H2,12,14)/p+1/fC11H15N2O/h13H,12H2/q+1

InChI_3D 1S/C11H14N2O/c12-11(14)7-13-10-5-8-3-1-2-4-9(8)6-10/h1-4,10,13H,5-7H2,(H2,12,14)/p+1

AuxInfo 1/1/N:1,2,3,4,8,9,11,5,6,10,7,12,13,14/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:29nCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s8s9;s7;s7;s10s11;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.0724,2.0059,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;5.3293,1.3367,0;7.0235,1.6969,0;4.5862,.6675,0;5.8644,2.984,0;-.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;5.6639,.9651,0;4.9947,1.7082,0;7.1275,1.2079,0;7.395,2.0315,0;4.2516,1.039,0;4.9208,.2959,0;

Duplicates DB12664_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12664_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12664_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12664_p7.sdf

Formula	C₁₁H₁₅N₂O
MW	191.25
InChIKey	MNLULKBKWKTZPE-SKXBIYBTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	-0.0972
PSA	59.7
MR	55.6478
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.69677
PM7_Total_Energy_ev	-2215.09085
PM7_Electronic_Energy_ev	-13297.35046
PM7_Dipole_Debye	7.17225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.584
PM7_LUMO_Energy_ev	-4.048
PM7_COSMO_Area_square_ang	233.46
PM7_COSMO_Volue_cubic_ang	241.47
PM7_Electron_Affinity_ev	4.048
PM7_Ionization_Energy_ev	12.584
PM7_Energy_Gap_ev	8.536
PM7_Global_Hardness_ev	4.268
PM7_Global_Softness_ev	0.23430178069353327
PM7_Chemical_Potential_ev	-8.316
PM7_Electronigativity_ev	8.316
PM7_Back_Donation_Energy_ev	-1.067
PM7_Electrophilicity_ev	8.101670103092783
OPENEYE_Name	(2-amino-2-oxo-ethyl)-indan-2-yl-ammonium
SMILES	c1ccc2c(c1)CC(C2)[NH2+]CC(=O)N
Canonical_SMILES	NC(=O)C[NH2+]C1Cc2c(C1)cccc2
InChI	1/C11H14N2O/c12-11(14)7-13-10-5-8-3-1-2-4-9(8)6-10/h1-4,10,13H,5-7H2,(H2,12,14)/p+1/fC11H15N2O/h13H,12H2/q+1
InChI_3D	1S/C11H14N2O/c12-11(14)7-13-10-5-8-3-1-2-4-9(8)6-10/h1-4,10,13H,5-7H2,(H2,12,14)/p+1
AuxInfo	1/1/N:1,2,3,4,8,9,11,5,6,10,7,12,13,14/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:29nCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s8s9;s7;s7;s10s11;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.0724,2.0059,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;5.3293,1.3367,0;7.0235,1.6969,0;4.5862,.6675,0;5.8644,2.984,0;-.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;5.6639,.9651,0;4.9947,1.7082,0;7.1275,1.2079,0;7.395,2.0315,0;4.2516,1.039,0;4.9208,.2959,0;
Duplicates	DB12664_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12664_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12664_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12664_p7.sdf