CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00807_p0 (915)

Formula C₁₆H₂₆N₂O₃

MW 294.39

InChIKey KCLANYCVBBTKTO-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 -117.26976

PM7_Total_Energy_ev -3574.63885

PM7_Electronic_Energy_ev -25413.13288

PM7_Dipole_Debye 4.41346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.158

PM7_LUMO_Energy_ev -0.278

PM7_COSMO_Area_square_ang 359.33

PM7_COSMO_Volue_cubic_ang 380.75

PM7_Electron_Affinity_ev 0.278

PM7_Ionization_Energy_ev 8.158

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -4.218

PM7_Electronigativity_ev 4.218

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 2.2578076142131978

OPENEYE_Name 2-(diethylamino)ethyl 3-amino-4-propoxy-benzoate

SMILES c1cc(c(cc1C(=O)OCCN(CC)CC)N)OCCC

Canonical_SMILES CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC

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

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

AuxInfo 1/0/N:8,9,10,11,12,13,1,2,14,15,16,3,4,5,6,7,17,18,19,20,21/E:(2,3)(5,6)/rA:47nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;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,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;-2.5981,4.5104,0;2.5981,-5.5,0;-.866,-5.5,0;-1.7321,4.0104,0;1.7321,-5,0;0,-5,0;.866,-3.5,0;-.866,3.5104,0;.866,-2.5,0;1.735,2.0001,0;.866,-4.5,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-3.0311,4.7604,0;2.8481,-5.067,0;2.3481,-5.933,0;3.0311,-5.75,0;-1.116,-5.067,0;-.616,-5.933,0;-1.299,-5.75,0;-1.4821,4.4434,0;-1.9821,3.5774,0;1.4821,-5.433,0;1.9821,-4.567,0;.25,-5.433,0;-.25,-4.567,0;1.366,-3.5,0;.366,-3.5,0;-.616,3.9434,0;-1.116,3.0774,0;.366,-2.5,0;1.366,-2.5,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates DB00807_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00807_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00807_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00807_p0.sdf

Formula	C₁₆H₂₆N₂O₃
MW	294.39
InChIKey	KCLANYCVBBTKTO-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	-117.26976
PM7_Total_Energy_ev	-3574.63885
PM7_Electronic_Energy_ev	-25413.13288
PM7_Dipole_Debye	4.41346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.158
PM7_LUMO_Energy_ev	-0.278
PM7_COSMO_Area_square_ang	359.33
PM7_COSMO_Volue_cubic_ang	380.75
PM7_Electron_Affinity_ev	0.278
PM7_Ionization_Energy_ev	8.158
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-4.218
PM7_Electronigativity_ev	4.218
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	2.2578076142131978
OPENEYE_Name	2-(diethylamino)ethyl 3-amino-4-propoxy-benzoate
SMILES	c1cc(c(cc1C(=O)OCCN(CC)CC)N)OCCC
Canonical_SMILES	CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC
InChI	1/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3
InChI_3D	1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3
AuxInfo	1/0/N:8,9,10,11,12,13,1,2,14,15,16,3,4,5,6,7,17,18,19,20,21/E:(2,3)(5,6)/rA:47nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;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,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;-2.5981,4.5104,0;2.5981,-5.5,0;-.866,-5.5,0;-1.7321,4.0104,0;1.7321,-5,0;0,-5,0;.866,-3.5,0;-.866,3.5104,0;.866,-2.5,0;1.735,2.0001,0;.866,-4.5,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-3.0311,4.7604,0;2.8481,-5.067,0;2.3481,-5.933,0;3.0311,-5.75,0;-1.116,-5.067,0;-.616,-5.933,0;-1.299,-5.75,0;-1.4821,4.4434,0;-1.9821,3.5774,0;1.4821,-5.433,0;1.9821,-4.567,0;.25,-5.433,0;-.25,-4.567,0;1.366,-3.5,0;.366,-3.5,0;-.616,3.9434,0;-1.116,3.0774,0;.366,-2.5,0;1.366,-2.5,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	DB00807_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00807_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00807_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00807_p0.sdf