CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16213_p7 (12916)

Formula C₁₆H₂₁N₂O₂

MW 273.35

InChIKey LHXOCOHMBFOVJS-OIDYBJMWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 1.321

PSA 46.15

MR 80.1074

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.57517

PM7_Total_Energy_ev -3203.98132

PM7_Electronic_Energy_ev -23237.33494

PM7_Dipole_Debye 9.44703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.699

PM7_LUMO_Energy_ev -3.939

PM7_COSMO_Area_square_ang 325.86

PM7_COSMO_Volue_cubic_ang 355.48

PM7_Electron_Affinity_ev 3.939

PM7_Ionization_Energy_ev 11.699

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -7.819

PM7_Electronigativity_ev 7.819

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 7.878448582474227

OPENEYE_Name [(1~{R})-6-[ethyl(methyl)carbamoyl]oxyindan-1-yl]-prop-2-ynyl-ammonium

SMILES C#CC[NH2+]C1c2cc(ccc2CC1)OC(=O)N(C)CC

Canonical_SMILES C#CC[NH2+][C@@H]1CCc2c1cc(cc2)OC(=O)N(CC)C

InChI 1/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3/p+1/fC16H21N2O2/h17H/q+1

InChI_3D 1S/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3/p+1/t15-/m1/s1

AuxInfo 1/1/N:1,13,14,2,16,3,10,4,11,15,5,6,8,7,12,9,17,18,19,20/F:m/rA:41cCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s5d6;s4d5;;s6;s10;s7s11;;;s2;s13;s12s15;s9s14s16;d9;s8s9;s1;s3;s4;s5;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:.7615,-5.6576,0;1.1683,-4.7441,0;.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-1.732,-1.0082,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;-2.5946,-3.5094,0;-3.4641,-1.0107,0;1.5751,-3.8306,0;-2.596,-2.5094,0;1.9819,-2.9171,0;-2.5974,-1.5094,0;-1.7335,-.0082,0;-.8653,-1.507,0;.5581,-6.1144,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;-3.0946,-3.5101,0;-2.0946,-3.5087,0;-2.5939,-4.0094,0;-3.2147,-.5773,0;-3.8975,-.7613,0;-3.7135,-1.444,0;1.1184,-3.6272,0;2.0319,-4.034,0;-2.096,-2.5087,0;-3.096,-2.5101,0;2.4387,-3.1205,0;1.5252,-2.7137,0;

Duplicates DB16213_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16213_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16213_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16213_p7.sdf

Formula	C₁₆H₂₁N₂O₂
MW	273.35
InChIKey	LHXOCOHMBFOVJS-OIDYBJMWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	1.321
PSA	46.15
MR	80.1074
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.57517
PM7_Total_Energy_ev	-3203.98132
PM7_Electronic_Energy_ev	-23237.33494
PM7_Dipole_Debye	9.44703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.699
PM7_LUMO_Energy_ev	-3.939
PM7_COSMO_Area_square_ang	325.86
PM7_COSMO_Volue_cubic_ang	355.48
PM7_Electron_Affinity_ev	3.939
PM7_Ionization_Energy_ev	11.699
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-7.819
PM7_Electronigativity_ev	7.819
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	7.878448582474227
OPENEYE_Name	[(1~{R})-6-[ethyl(methyl)carbamoyl]oxyindan-1-yl]-prop-2-ynyl-ammonium
SMILES	C#CC[NH2+]C1c2cc(ccc2CC1)OC(=O)N(C)CC
Canonical_SMILES	C#CC[NH2+][C@@H]1CCc2c1cc(cc2)OC(=O)N(CC)C
InChI	1/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3/p+1/fC16H21N2O2/h17H/q+1
InChI_3D	1S/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3/p+1/t15-/m1/s1
AuxInfo	1/1/N:1,13,14,2,16,3,10,4,11,15,5,6,8,7,12,9,17,18,19,20/F:m/rA:41cCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s5d6;s4d5;;s6;s10;s7s11;;;s2;s13;s12s15;s9s14s16;d9;s8s9;s1;s3;s4;s5;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:.7615,-5.6576,0;1.1683,-4.7441,0;.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-1.732,-1.0082,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;-2.5946,-3.5094,0;-3.4641,-1.0107,0;1.5751,-3.8306,0;-2.596,-2.5094,0;1.9819,-2.9171,0;-2.5974,-1.5094,0;-1.7335,-.0082,0;-.8653,-1.507,0;.5581,-6.1144,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;-3.0946,-3.5101,0;-2.0946,-3.5087,0;-2.5939,-4.0094,0;-3.2147,-.5773,0;-3.8975,-.7613,0;-3.7135,-1.444,0;1.1184,-3.6272,0;2.0319,-4.034,0;-2.096,-2.5087,0;-3.096,-2.5101,0;2.4387,-3.1205,0;1.5252,-2.7137,0;
Duplicates	DB16213_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16213_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16213_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16213_p7.sdf