CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11570_s0 (9294)

Formula C₁₇H₂₇NO₂

MW 277.41

InChIKey WYWZRNAHINYAEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 4.1258

PSA 29.54

MR 85.5775

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.41933

PM7_Total_Energy_ev -3229.98235

PM7_Electronic_Energy_ev -23517.28623

PM7_Dipole_Debye 4.91965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.182

PM7_LUMO_Energy_ev 0.08

PM7_COSMO_Area_square_ang 346.89

PM7_COSMO_Volue_cubic_ang 378.28

PM7_Electron_Affinity_ev -0.08

PM7_Ionization_Energy_ev 8.182

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -4.051

PM7_Electronigativity_ev 4.051

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 1.9862746308399903

OPENEYE_Name [(2~{R})-2-ethylhexyl] 4-(dimethylamino)benzoate

SMILES c1cc(ccc1C(=O)OCC(CC)CCCC)N(C)C

Canonical_SMILES CCCC[C@H](COC(=O)c1ccc(cc1)N(C)C)CC

InChI 1/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3

InChI_3D 1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3/t14-/m1/s1

AuxInfo 1/0/N:8,9,10,11,12,13,14,15,1,2,3,4,16,17,5,6,7,18,19,20/E:(3,4)(9,10)(11,12)/rA:47cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s8;s9;s12;s14;;s13s15s16;s6s10s11;d7;s7s16;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-7.5,0;2.866,-3.5,0;-.866,3.5104,0;.866,3.5104,0;.866,-6.5,0;1.866,-3.5,0;.866,-5.5,0;.866,-4.5,0;.866,-2.5,0;.866,-3.5,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-7.5,0;1.366,-7.5,0;.866,-8,0;2.866,-3,0;2.866,-4,0;3.366,-3.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;1.366,-6.5,0;.366,-6.5,0;1.866,-4,0;1.866,-3,0;1.366,-5.5,0;.366,-5.5,0;.366,-4.5,0;1.366,-4.5,0;.366,-2.5,0;1.366,-2.5,0;.366,-3.5,0;

Duplicates DB11570_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11570_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11570_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11570_s0.sdf

Formula	C₁₇H₂₇NO₂
MW	277.41
InChIKey	WYWZRNAHINYAEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	4.1258
PSA	29.54
MR	85.5775
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.41933
PM7_Total_Energy_ev	-3229.98235
PM7_Electronic_Energy_ev	-23517.28623
PM7_Dipole_Debye	4.91965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.182
PM7_LUMO_Energy_ev	0.08
PM7_COSMO_Area_square_ang	346.89
PM7_COSMO_Volue_cubic_ang	378.28
PM7_Electron_Affinity_ev	-0.08
PM7_Ionization_Energy_ev	8.182
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-4.051
PM7_Electronigativity_ev	4.051
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	1.9862746308399903
OPENEYE_Name	[(2~{R})-2-ethylhexyl] 4-(dimethylamino)benzoate
SMILES	c1cc(ccc1C(=O)OCC(CC)CCCC)N(C)C
Canonical_SMILES	CCCC[C@H](COC(=O)c1ccc(cc1)N(C)C)CC
InChI	1/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3
InChI_3D	1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3/t14-/m1/s1
AuxInfo	1/0/N:8,9,10,11,12,13,14,15,1,2,3,4,16,17,5,6,7,18,19,20/E:(3,4)(9,10)(11,12)/rA:47cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s8;s9;s12;s14;;s13s15s16;s6s10s11;d7;s7s16;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-7.5,0;2.866,-3.5,0;-.866,3.5104,0;.866,3.5104,0;.866,-6.5,0;1.866,-3.5,0;.866,-5.5,0;.866,-4.5,0;.866,-2.5,0;.866,-3.5,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-7.5,0;1.366,-7.5,0;.866,-8,0;2.866,-3,0;2.866,-4,0;3.366,-3.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;1.366,-6.5,0;.366,-6.5,0;1.866,-4,0;1.866,-3,0;1.366,-5.5,0;.366,-5.5,0;.366,-4.5,0;1.366,-4.5,0;.366,-2.5,0;1.366,-2.5,0;.366,-3.5,0;
Duplicates	DB11570_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11570_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11570_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11570_s0.sdf