CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108495_p7 (9094)

Formula C₁₉H₃₂NO₂

MW 306.47

InChIKey FQCPFWPAGODRNN-QAXQZIQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 2.4138

PSA 22.9

MR 93.1847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.38492

PM7_Total_Energy_ev -3535.81928

PM7_Electronic_Energy_ev -28503.67836

PM7_Dipole_Debye 22.73117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.168

PM7_LUMO_Energy_ev -3.868

PM7_COSMO_Area_square_ang 373.75

PM7_COSMO_Volue_cubic_ang 421.37

PM7_Electron_Affinity_ev 3.868

PM7_Ionization_Energy_ev 11.168

PM7_Energy_Gap_ev 7.3

PM7_Global_Hardness_ev 3.65

PM7_Global_Softness_ev 0.273972602739726

PM7_Chemical_Potential_ev -7.518

PM7_Electronigativity_ev 7.518

PM7_Back_Donation_Energy_ev -0.9125

PM7_Electrophilicity_ev 7.742510136986302

OPENEYE_Name diethyl-[2-[2-(1-phenylcyclopentoxy)ethoxy]ethyl]ammonium

SMILES c1ccc(cc1)C2(CCCC2)OCCOCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCOCCOC1(CCCC1)c1ccccc1)CC

InChI 1/C19H31NO2/c1-3-20(4-2)14-15-21-16-17-22-19(12-8-9-13-19)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3/p+1/fC19H32NO2/h20H/q+1

InChI_3D 1S/C19H31NO2/c1-3-20(4-2)14-15-21-16-17-22-19(12-8-9-13-19)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3/p+1

AuxInfo 1/1/N:12,13,14,15,1,2,3,7,8,4,5,9,10,16,17,19,18,6,11,20,22,21/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s6s9s10;;;s12;s13;;s16;;s18;s14s15s16;s11s18;s17s19;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4011,4.5689,0;.6578,5.2404,0;.9943,3.6539,0;-.2119,4.7379,0;0,3.7604,0;-7.1732,5.0032,0;-8.9488,2.8015,0;-7.0667,4.0089,0;-7.9545,2.908,0;-5.9658,3.1211,0;-4.9715,3.2277,0;-1.9886,3.5473,0;-2.9829,3.4408,0;-6.9602,3.0146,0;-.9943,3.6539,0;-3.9772,3.3342,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6953,4.9732,0;1.834,4.3189,0;.3641,5.645,0;1.0297,5.5746,0;1.4698,3.4992,0;.8898,3.1649,0;-.687,4.5821,0;-.416,5.1944,0;-6.6761,5.0565,0;-7.6704,4.9499,0;-7.2265,5.5004,0;-9.002,3.2987,0;-8.8955,2.3044,0;-9.4459,2.7482,0;-7.5639,3.9556,0;-6.5695,4.0622,0;-7.9012,2.4109,0;-8.0077,3.4052,0;-6.0191,3.6183,0;-5.9126,2.624,0;-4.9183,2.7305,0;-5.0248,3.7248,0;-1.9353,3.0502,0;-2.0419,4.0445,0;-3.0362,3.9379,0;-2.9297,2.9436,0;-6.9069,2.5174,0;

Duplicates CHEMBL108495_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108495_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108495_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108495_p7.sdf

Formula	C₁₉H₃₂NO₂
MW	306.47
InChIKey	FQCPFWPAGODRNN-QAXQZIQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	2.4138
PSA	22.9
MR	93.1847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.38492
PM7_Total_Energy_ev	-3535.81928
PM7_Electronic_Energy_ev	-28503.67836
PM7_Dipole_Debye	22.73117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.168
PM7_LUMO_Energy_ev	-3.868
PM7_COSMO_Area_square_ang	373.75
PM7_COSMO_Volue_cubic_ang	421.37
PM7_Electron_Affinity_ev	3.868
PM7_Ionization_Energy_ev	11.168
PM7_Energy_Gap_ev	7.3
PM7_Global_Hardness_ev	3.65
PM7_Global_Softness_ev	0.273972602739726
PM7_Chemical_Potential_ev	-7.518
PM7_Electronigativity_ev	7.518
PM7_Back_Donation_Energy_ev	-0.9125
PM7_Electrophilicity_ev	7.742510136986302
OPENEYE_Name	diethyl-[2-[2-(1-phenylcyclopentoxy)ethoxy]ethyl]ammonium
SMILES	c1ccc(cc1)C2(CCCC2)OCCOCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCOCCOC1(CCCC1)c1ccccc1)CC
InChI	1/C19H31NO2/c1-3-20(4-2)14-15-21-16-17-22-19(12-8-9-13-19)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3/p+1/fC19H32NO2/h20H/q+1
InChI_3D	1S/C19H31NO2/c1-3-20(4-2)14-15-21-16-17-22-19(12-8-9-13-19)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3/p+1
AuxInfo	1/1/N:12,13,14,15,1,2,3,7,8,4,5,9,10,16,17,19,18,6,11,20,22,21/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s6s9s10;;;s12;s13;;s16;;s18;s14s15s16;s11s18;s17s19;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4011,4.5689,0;.6578,5.2404,0;.9943,3.6539,0;-.2119,4.7379,0;0,3.7604,0;-7.1732,5.0032,0;-8.9488,2.8015,0;-7.0667,4.0089,0;-7.9545,2.908,0;-5.9658,3.1211,0;-4.9715,3.2277,0;-1.9886,3.5473,0;-2.9829,3.4408,0;-6.9602,3.0146,0;-.9943,3.6539,0;-3.9772,3.3342,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6953,4.9732,0;1.834,4.3189,0;.3641,5.645,0;1.0297,5.5746,0;1.4698,3.4992,0;.8898,3.1649,0;-.687,4.5821,0;-.416,5.1944,0;-6.6761,5.0565,0;-7.6704,4.9499,0;-7.2265,5.5004,0;-9.002,3.2987,0;-8.8955,2.3044,0;-9.4459,2.7482,0;-7.5639,3.9556,0;-6.5695,4.0622,0;-7.9012,2.4109,0;-8.0077,3.4052,0;-6.0191,3.6183,0;-5.9126,2.624,0;-4.9183,2.7305,0;-5.0248,3.7248,0;-1.9353,3.0502,0;-2.0419,4.0445,0;-3.0362,3.9379,0;-2.9297,2.9436,0;-6.9069,2.5174,0;
Duplicates	CHEMBL108495_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108495_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108495_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108495_p7.sdf