CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13219_p0 (10948)

Formula C₁₆H₁₉NO₂

MW 257.33

InChIKey QNMGHBMGNRQPNL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.0321

PSA 21.7

MR 76.264

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.30544

PM7_Total_Energy_ev -2996.97985

PM7_Electronic_Energy_ev -21531.69849

PM7_Dipole_Debye 3.15494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -0.004

PM7_COSMO_Area_square_ang 292.6

PM7_COSMO_Volue_cubic_ang 337.03

PM7_Electron_Affinity_ev 0.004

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 8.871

PM7_Global_Hardness_ev 4.4355

PM7_Global_Softness_ev 0.2254537256228159

PM7_Chemical_Potential_ev -4.4395

PM7_Electronigativity_ev 4.4395

PM7_Back_Donation_Energy_ev -1.108875

PM7_Electrophilicity_ev 2.221751803629805

OPENEYE_Name ~{N},~{N}-dimethyl-2,2-diphenoxy-ethanamine

SMILES c1ccc(cc1)OC(CN(C)C)Oc2ccccc2

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/rA:38nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/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;/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;1.134,5.2425,0;-.366,6.1085,0;-.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;1.134,4.7425,0;1.134,5.7425,0;1.634,5.2425,0;-.799,5.8585,0;.067,6.3585,0;-.616,6.5415,0;-.799,4.6264,0;.067,4.1264,0;-1.116,3.0774,0;

Duplicates DB13219_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13219_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13219_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13219_p0.sdf

Formula	C₁₆H₁₉NO₂
MW	257.33
InChIKey	QNMGHBMGNRQPNL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.0321
PSA	21.7
MR	76.264
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.30544
PM7_Total_Energy_ev	-2996.97985
PM7_Electronic_Energy_ev	-21531.69849
PM7_Dipole_Debye	3.15494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-0.004
PM7_COSMO_Area_square_ang	292.6
PM7_COSMO_Volue_cubic_ang	337.03
PM7_Electron_Affinity_ev	0.004
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	8.871
PM7_Global_Hardness_ev	4.4355
PM7_Global_Softness_ev	0.2254537256228159
PM7_Chemical_Potential_ev	-4.4395
PM7_Electronigativity_ev	4.4395
PM7_Back_Donation_Energy_ev	-1.108875
PM7_Electrophilicity_ev	2.221751803629805
OPENEYE_Name	~{N},~{N}-dimethyl-2,2-diphenoxy-ethanamine
SMILES	c1ccc(cc1)OC(CN(C)C)Oc2ccccc2
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/rA:38nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/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;/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;1.134,5.2425,0;-.366,6.1085,0;-.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;1.134,4.7425,0;1.134,5.7425,0;1.634,5.2425,0;-.799,5.8585,0;.067,6.3585,0;-.616,6.5415,0;-.799,4.6264,0;.067,4.1264,0;-1.116,3.0774,0;
Duplicates	DB13219_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13219_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13219_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13219_p0.sdf