CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09186_s0_p7 (8829)

Formula C₁₇H₂₂NO₂

MW 272.37

InChIKey ITJNARMNRKSWTA-UYCMDSOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 2.3986

PSA 35.07

MR 82.3934

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.90815

PM7_Total_Energy_ev -3154.17667

PM7_Electronic_Energy_ev -24056.97336

PM7_Dipole_Debye 14.24219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.75

PM7_LUMO_Energy_ev -3.864

PM7_COSMO_Area_square_ang 309.46

PM7_COSMO_Volue_cubic_ang 359.95

PM7_Electron_Affinity_ev 3.864

PM7_Ionization_Energy_ev 11.75

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -7.807

PM7_Electronigativity_ev 7.807

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 7.728791402485418

OPENEYE_Name [(3~{S})-3-(2-methoxyphenoxy)-3-phenyl-propyl]-methyl-ammonium

SMILES c1ccc(cc1)C(CC[NH2+]C)Oc2ccccc2OC

Canonical_SMILES C[NH2+]CC[C@@H](c1ccccc1)Oc1ccccc1OC

InChI 1/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3/p+1/fC17H22NO2/h18H/q+1

InChI_3D 1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,8,9,15,16,10,17,11,12,18,19,20/E:(4,5)(8,9)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s15;s10s15;s13s16;s11s14;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;2.8802,6.267,0;1.8802,6.2699,0;-.8675,1.5027,0;.8675,1.5027,0;3.3827,5.4024,0;1.3776,5.3994,0;0,2.0104,0;2.8801,4.5319,0;1.875,4.5259,0;-3,4.0104,0;2.8852,2.7998,0;0,4.0104,0;-1,4.0104,0;0,3.0104,0;-2,4.0104,0;3.3827,3.6673,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.1302,6.7,0;1.6308,6.7033,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8827,5.4031,0;.8776,5.4009,0;-3,4.5104,0;-3,3.5104,0;-3.5,4.0104,0;2.4515,3.0486,0;3.319,2.5511,0;2.6365,2.3661,0;.5,4.0104,0;0,4.5104,0;-1,3.5104,0;-1,4.5104,0;-.5,3.0104,0;-2,3.5104,0;-2,4.5104,0;

Duplicates DB09186_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09186_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09186_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09186_s0_p7.sdf

Formula	C₁₇H₂₂NO₂
MW	272.37
InChIKey	ITJNARMNRKSWTA-UYCMDSOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	2.3986
PSA	35.07
MR	82.3934
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.90815
PM7_Total_Energy_ev	-3154.17667
PM7_Electronic_Energy_ev	-24056.97336
PM7_Dipole_Debye	14.24219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.75
PM7_LUMO_Energy_ev	-3.864
PM7_COSMO_Area_square_ang	309.46
PM7_COSMO_Volue_cubic_ang	359.95
PM7_Electron_Affinity_ev	3.864
PM7_Ionization_Energy_ev	11.75
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-7.807
PM7_Electronigativity_ev	7.807
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	7.728791402485418
OPENEYE_Name	[(3~{S})-3-(2-methoxyphenoxy)-3-phenyl-propyl]-methyl-ammonium
SMILES	c1ccc(cc1)C(CC[NH2+]C)Oc2ccccc2OC
Canonical_SMILES	C[NH2+]CC[C@@H](c1ccccc1)Oc1ccccc1OC
InChI	1/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3/p+1/fC17H22NO2/h18H/q+1
InChI_3D	1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,8,9,15,16,10,17,11,12,18,19,20/E:(4,5)(8,9)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s15;s10s15;s13s16;s11s14;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;2.8802,6.267,0;1.8802,6.2699,0;-.8675,1.5027,0;.8675,1.5027,0;3.3827,5.4024,0;1.3776,5.3994,0;0,2.0104,0;2.8801,4.5319,0;1.875,4.5259,0;-3,4.0104,0;2.8852,2.7998,0;0,4.0104,0;-1,4.0104,0;0,3.0104,0;-2,4.0104,0;3.3827,3.6673,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.1302,6.7,0;1.6308,6.7033,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8827,5.4031,0;.8776,5.4009,0;-3,4.5104,0;-3,3.5104,0;-3.5,4.0104,0;2.4515,3.0486,0;3.319,2.5511,0;2.6365,2.3661,0;.5,4.0104,0;0,4.5104,0;-1,3.5104,0;-1,4.5104,0;-.5,3.0104,0;-2,3.5104,0;-2,4.5104,0;
Duplicates	DB09186_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09186_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09186_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09186_s0_p7.sdf