CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09342_p0 (8962)

Formula C₁₆H₂₆N₂O₃

MW 294.39

InChIKey CAJIGINSTLKQMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.1374

PSA 64.79

MR 85.1629

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.99186

PM7_Total_Energy_ev -3574.69882

PM7_Electronic_Energy_ev -26235.55112

PM7_Dipole_Debye 4.49075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -0.023

PM7_COSMO_Area_square_ang 355.96

PM7_COSMO_Volue_cubic_ang 385.48

PM7_Electron_Affinity_ev 0.023

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -4.3395

PM7_Electronigativity_ev 4.3395

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 2.181311276497162

OPENEYE_Name 2-(diethylamino)ethyl 4-amino-2-propoxy-benzoate

SMILES c1cc(cc(c1C(=O)OCCN(CC)CC)OCCC)N

Canonical_SMILES CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC

InChI 1/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3

InChI_3D 1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3

AuxInfo 1/0/N:8,9,10,11,12,13,2,1,14,15,16,3,5,4,6,7,17,18,19,20,21/E:(2,3)(5,6)/rA:47nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;s8;s9;s10;;s11;s14;s5;s12s13s14;d7;s6s15;s7s16;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;2.5981,4.5104,0;-4.3198,-2.5075,0;-.8557,-2.4973,0;1.7321,4.0104,0;-3.4552,-2.0049,0;-1.7232,-1.9998,0;-2.5936,-.5024,0;.866,3.5104,0;-2.5966,.4976,0;1.7328,-.0038,0;-2.5907,-1.5024,0;-1.7379,3.0001,0;0,3.0104,0;-2.5995,1.4976,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.8481,4.0774,0;2.3481,4.9434,0;3.0311,4.7604,0;-4.5711,-2.0752,0;-4.0685,-2.9398,0;-4.7521,-2.7588,0;-1.1044,-2.931,0;-.607,-2.0635,0;-.422,-2.746,0;1.4821,4.4434,0;1.9821,3.5774,0;-3.204,-2.4372,0;-3.7065,-1.5727,0;-1.4745,-1.5661,0;-1.9719,-2.4336,0;-2.0936,-.5009,0;-3.0936,-.5039,0;.616,3.9434,0;1.116,3.0774,0;-2.0966,.4991,0;-3.0966,.4961,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates DB09342_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09342_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09342_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09342_p0.sdf

Formula	C₁₆H₂₆N₂O₃
MW	294.39
InChIKey	CAJIGINSTLKQMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.1374
PSA	64.79
MR	85.1629
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.99186
PM7_Total_Energy_ev	-3574.69882
PM7_Electronic_Energy_ev	-26235.55112
PM7_Dipole_Debye	4.49075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-0.023
PM7_COSMO_Area_square_ang	355.96
PM7_COSMO_Volue_cubic_ang	385.48
PM7_Electron_Affinity_ev	0.023
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-4.3395
PM7_Electronigativity_ev	4.3395
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	2.181311276497162
OPENEYE_Name	2-(diethylamino)ethyl 4-amino-2-propoxy-benzoate
SMILES	c1cc(cc(c1C(=O)OCCN(CC)CC)OCCC)N
Canonical_SMILES	CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC
InChI	1/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3
InChI_3D	1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3
AuxInfo	1/0/N:8,9,10,11,12,13,2,1,14,15,16,3,5,4,6,7,17,18,19,20,21/E:(2,3)(5,6)/rA:47nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;s8;s9;s10;;s11;s14;s5;s12s13s14;d7;s6s15;s7s16;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;2.5981,4.5104,0;-4.3198,-2.5075,0;-.8557,-2.4973,0;1.7321,4.0104,0;-3.4552,-2.0049,0;-1.7232,-1.9998,0;-2.5936,-.5024,0;.866,3.5104,0;-2.5966,.4976,0;1.7328,-.0038,0;-2.5907,-1.5024,0;-1.7379,3.0001,0;0,3.0104,0;-2.5995,1.4976,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.8481,4.0774,0;2.3481,4.9434,0;3.0311,4.7604,0;-4.5711,-2.0752,0;-4.0685,-2.9398,0;-4.7521,-2.7588,0;-1.1044,-2.931,0;-.607,-2.0635,0;-.422,-2.746,0;1.4821,4.4434,0;1.9821,3.5774,0;-3.204,-2.4372,0;-3.7065,-1.5727,0;-1.4745,-1.5661,0;-1.9719,-2.4336,0;-2.0936,-.5009,0;-3.0936,-.5039,0;.616,3.9434,0;1.116,3.0774,0;-2.0966,.4991,0;-3.0966,.4961,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	DB09342_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09342_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09342_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09342_p0.sdf