CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109589_p7 (10312)

Formula C₂₀H₂₈NO

MW 298.45

InChIKey AAJRSNRXMUUFIO-XSJIPRPTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 5

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 4.7

logP 3.4351

PSA 36.87

MR 95.3531

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.53298

PM7_Total_Energy_ev -3309.69979

PM7_Electronic_Energy_ev -27928.22536

PM7_Dipole_Debye 17.60539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.59

PM7_LUMO_Energy_ev -3.51

PM7_COSMO_Area_square_ang 330.81

PM7_COSMO_Volue_cubic_ang 422.53

PM7_Electron_Affinity_ev 3.51

PM7_Ionization_Energy_ev 11.59

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -7.55

PM7_Electronigativity_ev 7.55

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 7.054764851485149

OPENEYE_Name 2-[2-methoxy-4-(5-phenylpentyl)phenyl]ethylammonium

SMILES c1ccc(cc1)CCCCCc2ccc(c(c2)OC)CC[NH3+]

Canonical_SMILES COc1cc(CCCCCc2ccccc2)ccc1CC[NH3+]

InChI 1/C20H27NO/c1-22-20-16-18(12-13-19(20)14-15-21)11-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16H,3,6-7,10-11,14-15,21H2,1H3/p+1/fC20H28NO/h21H/q+1

InChI_3D 1S/C20H27NO/c1-22-20-16-18(12-13-19(20)14-15-21)11-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16H,3,6-7,10-11,14-15,21H2,1H3/p+1

AuxInfo 1/1/N:13,1,19,2,3,17,18,4,5,14,15,6,7,16,20,8,9,10,11,12,21,22/E:(4,5)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9;s10;s11;s14;s15;s17s18;s16;s20;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,8.5117,0;-.8697,9.5117,0;.8698,8.5143,0;0,2.0104,0;0,8.0104,0;.0001,10.0156,0;.8743,9.5194,0;2.6063,9.5219,0;0,3.0104,0;0,7.0104,0;-.0043,11.0155,0;0,4.0104,0;0,6.0104,0;0,5.0104,0;-.0087,12.0155,0;-.0131,13.0155,0;1.7396,10.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,8.261,0;-1.3034,9.7604,0;1.3024,8.2636,0;2.3569,9.0885,0;2.8557,9.9553,0;3.0397,9.2725,0;-.5,3.0104,0;.5,3.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5043,11.0133,0;.4957,11.0177,0;-.5,4.0104,0;.5,4.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5087,12.0133,0;.4913,12.0177,0;-.5131,13.0133,0;.4869,13.0177,0;-.0153,13.5155,0;

Duplicates CHEMBL109589_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109589_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109589_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109589_p7.sdf

Formula	C₂₀H₂₈NO
MW	298.45
InChIKey	AAJRSNRXMUUFIO-XSJIPRPTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	5
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	4.7
logP	3.4351
PSA	36.87
MR	95.3531
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.53298
PM7_Total_Energy_ev	-3309.69979
PM7_Electronic_Energy_ev	-27928.22536
PM7_Dipole_Debye	17.60539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.59
PM7_LUMO_Energy_ev	-3.51
PM7_COSMO_Area_square_ang	330.81
PM7_COSMO_Volue_cubic_ang	422.53
PM7_Electron_Affinity_ev	3.51
PM7_Ionization_Energy_ev	11.59
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-7.55
PM7_Electronigativity_ev	7.55
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	7.054764851485149
OPENEYE_Name	2-[2-methoxy-4-(5-phenylpentyl)phenyl]ethylammonium
SMILES	c1ccc(cc1)CCCCCc2ccc(c(c2)OC)CC[NH3+]
Canonical_SMILES	COc1cc(CCCCCc2ccccc2)ccc1CC[NH3+]
InChI	1/C20H27NO/c1-22-20-16-18(12-13-19(20)14-15-21)11-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16H,3,6-7,10-11,14-15,21H2,1H3/p+1/fC20H28NO/h21H/q+1
InChI_3D	1S/C20H27NO/c1-22-20-16-18(12-13-19(20)14-15-21)11-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16H,3,6-7,10-11,14-15,21H2,1H3/p+1
AuxInfo	1/1/N:13,1,19,2,3,17,18,4,5,14,15,6,7,16,20,8,9,10,11,12,21,22/E:(4,5)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9;s10;s11;s14;s15;s17s18;s16;s20;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,8.5117,0;-.8697,9.5117,0;.8698,8.5143,0;0,2.0104,0;0,8.0104,0;.0001,10.0156,0;.8743,9.5194,0;2.6063,9.5219,0;0,3.0104,0;0,7.0104,0;-.0043,11.0155,0;0,4.0104,0;0,6.0104,0;0,5.0104,0;-.0087,12.0155,0;-.0131,13.0155,0;1.7396,10.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,8.261,0;-1.3034,9.7604,0;1.3024,8.2636,0;2.3569,9.0885,0;2.8557,9.9553,0;3.0397,9.2725,0;-.5,3.0104,0;.5,3.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5043,11.0133,0;.4957,11.0177,0;-.5,4.0104,0;.5,4.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5087,12.0133,0;.4913,12.0177,0;-.5131,13.0133,0;.4869,13.0177,0;-.0153,13.5155,0;
Duplicates	CHEMBL109589_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109589_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109589_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109589_p7.sdf