CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13219_p7 (10949)

Formula C₁₆H₂₀NO₂

MW 258.34

InChIKey QNMGHBMGNRQPNL-MXYHCTMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 1.615

PSA 22.9

MR 77.5217

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.13725

PM7_Total_Energy_ev -3004.15172

PM7_Electronic_Energy_ev -21620.50457

PM7_Dipole_Debye 12.34381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.052

PM7_LUMO_Energy_ev -4.098

PM7_COSMO_Area_square_ang 303.68

PM7_COSMO_Volue_cubic_ang 339.83

PM7_Electron_Affinity_ev 4.098

PM7_Ionization_Energy_ev 12.052

PM7_Energy_Gap_ev 7.954

PM7_Global_Hardness_ev 3.977

PM7_Global_Softness_ev 0.25144581342720645

PM7_Chemical_Potential_ev -8.075

PM7_Electronigativity_ev 8.075

PM7_Back_Donation_Energy_ev -0.99425

PM7_Electrophilicity_ev 8.197840709077195

OPENEYE_Name 2,2-diphenoxyethyl(dimethyl)ammonium

SMILES c1ccc(cc1)OC(C[NH+](C)C)Oc2ccccc2

Canonical_SMILES C[NH+](CC(Oc1ccccc1)Oc1ccccc1)C

InChI 1/C16H19NO2/c1-17(2)13-16(18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3/p+1/fC16H20NO2/h17H/q+1

InChI_3D 1S/C16H19NO2/c1-17(2)13-16(18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,15,11,12,16,17,18,19/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s13s14s15;s11s16;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:;-4.3391,2.5052,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,2.0027,0;-4.342,3.5052,0;-.8675,1.5027,0;.8675,1.5027,0;-2.604,2.5053,0;-3.4715,4.0078,0;0,2.0104,0;-2.5981,3.5104,0;1,4.7425,0;.634,6.1085,0;-.366,4.3764,0;-.866,3.5104,0;.134,5.2425,0;0,3.0104,0;-1.7321,4.0104,0;0,-.5,0;-4.7721,2.2552,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4753,1.5027,0;-4.7754,3.7546,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1717,2.254,0;-3.473,4.5078,0;.75,4.3094,0;1.25,5.1755,0;1.433,4.4925,0;.201,6.3585,0;1.067,5.8585,0;.884,6.5415,0;.067,4.1264,0;-.799,4.6264,0;-1.116,3.0774,0;-.299,5.4925,0;

Duplicates DB13219_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13219_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13219_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13219_p7.sdf

Formula	C₁₆H₂₀NO₂
MW	258.34
InChIKey	QNMGHBMGNRQPNL-MXYHCTMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	1.615
PSA	22.9
MR	77.5217
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.13725
PM7_Total_Energy_ev	-3004.15172
PM7_Electronic_Energy_ev	-21620.50457
PM7_Dipole_Debye	12.34381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.052
PM7_LUMO_Energy_ev	-4.098
PM7_COSMO_Area_square_ang	303.68
PM7_COSMO_Volue_cubic_ang	339.83
PM7_Electron_Affinity_ev	4.098
PM7_Ionization_Energy_ev	12.052
PM7_Energy_Gap_ev	7.954
PM7_Global_Hardness_ev	3.977
PM7_Global_Softness_ev	0.25144581342720645
PM7_Chemical_Potential_ev	-8.075
PM7_Electronigativity_ev	8.075
PM7_Back_Donation_Energy_ev	-0.99425
PM7_Electrophilicity_ev	8.197840709077195
OPENEYE_Name	2,2-diphenoxyethyl(dimethyl)ammonium
SMILES	c1ccc(cc1)OC(C[NH+](C)C)Oc2ccccc2
Canonical_SMILES	C[NH+](CC(Oc1ccccc1)Oc1ccccc1)C
InChI	1/C16H19NO2/c1-17(2)13-16(18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3/p+1/fC16H20NO2/h17H/q+1
InChI_3D	1S/C16H19NO2/c1-17(2)13-16(18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,15,11,12,16,17,18,19/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s13s14s15;s11s16;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:;-4.3391,2.5052,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,2.0027,0;-4.342,3.5052,0;-.8675,1.5027,0;.8675,1.5027,0;-2.604,2.5053,0;-3.4715,4.0078,0;0,2.0104,0;-2.5981,3.5104,0;1,4.7425,0;.634,6.1085,0;-.366,4.3764,0;-.866,3.5104,0;.134,5.2425,0;0,3.0104,0;-1.7321,4.0104,0;0,-.5,0;-4.7721,2.2552,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4753,1.5027,0;-4.7754,3.7546,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1717,2.254,0;-3.473,4.5078,0;.75,4.3094,0;1.25,5.1755,0;1.433,4.4925,0;.201,6.3585,0;1.067,5.8585,0;.884,6.5415,0;.067,4.1264,0;-.799,4.6264,0;-1.116,3.0774,0;-.299,5.4925,0;
Duplicates	DB13219_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13219_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13219_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13219_p7.sdf