CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111708_p7 (12786)

Formula C₁₇H₂₂NO

MW 256.37

InChIKey PNULIBLTDOZETC-AXHCDRICNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 2.2648

PSA 36.87

MR 80.9321

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.97178

PM7_Total_Energy_ev -2859.8408

PM7_Electronic_Energy_ev -20209.004

PM7_Dipole_Debye 25.62925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.144

PM7_LUMO_Energy_ev -3.651

PM7_COSMO_Area_square_ang 317.88

PM7_COSMO_Volue_cubic_ang 343.98

PM7_Electron_Affinity_ev 3.651

PM7_Ionization_Energy_ev 11.144

PM7_Energy_Gap_ev 7.493

PM7_Global_Hardness_ev 3.7465

PM7_Global_Softness_ev 0.2669157880688643

PM7_Chemical_Potential_ev -7.3975

PM7_Electronigativity_ev 7.3975

PM7_Back_Donation_Energy_ev -0.936625

PM7_Electrophilicity_ev 7.303217169358067

OPENEYE_Name 2-[2-methoxy-4-(2-phenylethyl)phenyl]ethylammonium

SMILES c1ccc(cc1)CCc2ccc(c(c2)OC)CC[NH3+]

Canonical_SMILES COc1cc(CCc2ccccc2)ccc1CC[NH3+]

InChI 1/C17H21NO/c1-19-17-13-15(9-10-16(17)11-12-18)8-7-14-5-3-2-4-6-14/h2-6,9-10,13H,7-8,11-12,18H2,1H3/p+1/fC17H22NO/h18H/q+1

InChI_3D 1S/C17H21NO/c1-19-17-13-15(9-10-16(17)11-12-18)8-7-14-5-3-2-4-6-14/h2-6,9-10,13H,7-8,11-12,18H2,1H3/p+1

AuxInfo 1/1/N:13,1,2,3,4,5,14,15,6,7,16,17,8,9,10,11,12,18,19/E:(3,4)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9;s10s14;s11;s16;s17;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,5.5117,0;-.8697,6.5117,0;.8698,5.5143,0;0,2.0104,0;0,5.0104,0;.0001,7.0156,0;.8743,6.5194,0;2.6063,6.5219,0;0,3.0104,0;0,4.0104,0;-.0043,8.0155,0;-.0087,9.0155,0;-.0131,10.0155,0;1.7396,7.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,5.261,0;-1.3034,6.7604,0;1.3024,5.2636,0;2.3569,6.0885,0;2.8557,6.9553,0;3.0397,6.2725,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.4957,8.0177,0;-.5043,8.0133,0;.4913,9.0177,0;-.5087,9.0133,0;.4869,10.0177,0;-.5131,10.0133,0;-.0153,10.5155,0;

Duplicates CHEMBL111708_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111708_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111708_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111708_p7.sdf

Formula	C₁₇H₂₂NO
MW	256.37
InChIKey	PNULIBLTDOZETC-AXHCDRICNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	2.2648
PSA	36.87
MR	80.9321
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.97178
PM7_Total_Energy_ev	-2859.8408
PM7_Electronic_Energy_ev	-20209.004
PM7_Dipole_Debye	25.62925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.144
PM7_LUMO_Energy_ev	-3.651
PM7_COSMO_Area_square_ang	317.88
PM7_COSMO_Volue_cubic_ang	343.98
PM7_Electron_Affinity_ev	3.651
PM7_Ionization_Energy_ev	11.144
PM7_Energy_Gap_ev	7.493
PM7_Global_Hardness_ev	3.7465
PM7_Global_Softness_ev	0.2669157880688643
PM7_Chemical_Potential_ev	-7.3975
PM7_Electronigativity_ev	7.3975
PM7_Back_Donation_Energy_ev	-0.936625
PM7_Electrophilicity_ev	7.303217169358067
OPENEYE_Name	2-[2-methoxy-4-(2-phenylethyl)phenyl]ethylammonium
SMILES	c1ccc(cc1)CCc2ccc(c(c2)OC)CC[NH3+]
Canonical_SMILES	COc1cc(CCc2ccccc2)ccc1CC[NH3+]
InChI	1/C17H21NO/c1-19-17-13-15(9-10-16(17)11-12-18)8-7-14-5-3-2-4-6-14/h2-6,9-10,13H,7-8,11-12,18H2,1H3/p+1/fC17H22NO/h18H/q+1
InChI_3D	1S/C17H21NO/c1-19-17-13-15(9-10-16(17)11-12-18)8-7-14-5-3-2-4-6-14/h2-6,9-10,13H,7-8,11-12,18H2,1H3/p+1
AuxInfo	1/1/N:13,1,2,3,4,5,14,15,6,7,16,17,8,9,10,11,12,18,19/E:(3,4)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9;s10s14;s11;s16;s17;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,5.5117,0;-.8697,6.5117,0;.8698,5.5143,0;0,2.0104,0;0,5.0104,0;.0001,7.0156,0;.8743,6.5194,0;2.6063,6.5219,0;0,3.0104,0;0,4.0104,0;-.0043,8.0155,0;-.0087,9.0155,0;-.0131,10.0155,0;1.7396,7.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,5.261,0;-1.3034,6.7604,0;1.3024,5.2636,0;2.3569,6.0885,0;2.8557,6.9553,0;3.0397,6.2725,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.4957,8.0177,0;-.5043,8.0133,0;.4913,9.0177,0;-.5087,9.0133,0;.4869,10.0177,0;-.5131,10.0133,0;-.0153,10.5155,0;
Duplicates	CHEMBL111708_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111708_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111708_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111708_p7.sdf