CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108495_p0 (9093)

Formula C₁₉H₃₁NO₂

MW 305.46

InChIKey FQCPFWPAGODRNN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 3.8309

PSA 21.7

MR 91.927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.61545

PM7_Total_Energy_ev -3528.57123

PM7_Electronic_Energy_ev -28051.52458

PM7_Dipole_Debye 1.89023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev 0.253

PM7_COSMO_Area_square_ang 372.21

PM7_COSMO_Volue_cubic_ang 419.84

PM7_Electron_Affinity_ev -0.253

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 8.859

PM7_Global_Hardness_ev 4.4295

PM7_Global_Softness_ev 0.2257591150242691

PM7_Chemical_Potential_ev -4.1765

PM7_Electronigativity_ev 4.1765

PM7_Back_Donation_Energy_ev -1.107375

PM7_Electrophilicity_ev 1.9689753075967942

OPENEYE_Name ~{N},~{N}-diethyl-2-[2-(1-phenylcyclopentoxy)ethoxy]ethanamine

SMILES c1ccc(cc1)C2(CCCC2)OCCOCCN(CC)CC

Canonical_SMILES CCN(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

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

AuxInfo 1/0/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)/rA:53nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.4011,3.8189,0;-.6578,4.4904,0;-.9943,2.9039,0;.2119,3.9879,0;0,3.0104,0;7.7699,.4359,0;8.139,3.8802,0;7.365,1.3502,0;7.5496,3.0724,0;5.9658,2.3711,0;4.9715,2.4777,0;1.9886,2.7973,0;2.9829,2.6908,0;6.9602,2.2646,0;.9943,2.9039,0;3.9772,2.5842,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6953,4.2232,0;-1.834,3.5689,0;-.3641,4.895,0;-1.0297,4.8246,0;-1.4698,2.7492,0;-.8898,2.4149,0;.687,3.8321,0;.416,4.4444,0;7.3127,.2334,0;8.2271,.6383,0;7.9724,-.0213,0;8.5429,3.5855,0;7.7351,4.175,0;8.4337,4.2842,0;7.8222,1.5527,0;6.9079,1.1478,0;7.1457,3.3671,0;7.9535,2.7777,0;5.9126,1.874,0;6.0191,2.8683,0;5.0248,2.9748,0;4.9183,1.9805,0;2.0419,3.2945,0;1.9353,2.3002,0;2.9297,2.1936,0;3.0362,3.1879,0;

Duplicates CHEMBL108495_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108495_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108495_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108495_p0.sdf

Formula	C₁₉H₃₁NO₂
MW	305.46
InChIKey	FQCPFWPAGODRNN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	3.8309
PSA	21.7
MR	91.927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.61545
PM7_Total_Energy_ev	-3528.57123
PM7_Electronic_Energy_ev	-28051.52458
PM7_Dipole_Debye	1.89023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	0.253
PM7_COSMO_Area_square_ang	372.21
PM7_COSMO_Volue_cubic_ang	419.84
PM7_Electron_Affinity_ev	-0.253
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	8.859
PM7_Global_Hardness_ev	4.4295
PM7_Global_Softness_ev	0.2257591150242691
PM7_Chemical_Potential_ev	-4.1765
PM7_Electronigativity_ev	4.1765
PM7_Back_Donation_Energy_ev	-1.107375
PM7_Electrophilicity_ev	1.9689753075967942
OPENEYE_Name	~{N},~{N}-diethyl-2-[2-(1-phenylcyclopentoxy)ethoxy]ethanamine
SMILES	c1ccc(cc1)C2(CCCC2)OCCOCCN(CC)CC
Canonical_SMILES	CCN(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
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
AuxInfo	1/0/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)/rA:53nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.4011,3.8189,0;-.6578,4.4904,0;-.9943,2.9039,0;.2119,3.9879,0;0,3.0104,0;7.7699,.4359,0;8.139,3.8802,0;7.365,1.3502,0;7.5496,3.0724,0;5.9658,2.3711,0;4.9715,2.4777,0;1.9886,2.7973,0;2.9829,2.6908,0;6.9602,2.2646,0;.9943,2.9039,0;3.9772,2.5842,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6953,4.2232,0;-1.834,3.5689,0;-.3641,4.895,0;-1.0297,4.8246,0;-1.4698,2.7492,0;-.8898,2.4149,0;.687,3.8321,0;.416,4.4444,0;7.3127,.2334,0;8.2271,.6383,0;7.9724,-.0213,0;8.5429,3.5855,0;7.7351,4.175,0;8.4337,4.2842,0;7.8222,1.5527,0;6.9079,1.1478,0;7.1457,3.3671,0;7.9535,2.7777,0;5.9126,1.874,0;6.0191,2.8683,0;5.0248,2.9748,0;4.9183,1.9805,0;2.0419,3.2945,0;1.9353,2.3002,0;2.9297,2.1936,0;3.0362,3.1879,0;
Duplicates	CHEMBL108495_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108495_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108495_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108495_p0.sdf