CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110740_p7 (11623)

Formula C₁₉H₂₆NO

MW 284.42

InChIKey OPIZIKOWMQZFRG-DMFJMUDQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 4

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 4.21

logP 3.045

PSA 36.87

MR 90.5461

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.74336

PM7_Total_Energy_ev -3159.77772

PM7_Electronic_Energy_ev -23255.91478

PM7_Dipole_Debye 30.07033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.809

PM7_LUMO_Energy_ev -3.645

PM7_COSMO_Area_square_ang 359.22

PM7_COSMO_Volue_cubic_ang 385.56

PM7_Electron_Affinity_ev 3.645

PM7_Ionization_Energy_ev 10.809

PM7_Energy_Gap_ev 7.164

PM7_Global_Hardness_ev 3.582

PM7_Global_Softness_ev 0.27917364600781686

PM7_Chemical_Potential_ev -7.227

PM7_Electronigativity_ev 7.227

PM7_Back_Donation_Energy_ev -0.8955

PM7_Electrophilicity_ev 7.290554020100503

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

SMILES c1ccc(cc1)CCCCc2ccc(c(c2)OC)CC[NH3+]

Canonical_SMILES COc1cc(CCCCc2ccccc2)ccc1CC[NH3+]

InChI 1/C19H25NO/c1-21-19-15-17(11-12-18(19)13-14-20)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-12,15H,5-6,9-10,13-14,20H2,1H3/p+1/fC19H26NO/h20H/q+1

InChI_3D 1S/C19H25NO/c1-21-19-15-17(11-12-18(19)13-14-20)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-12,15H,5-6,9-10,13-14,20H2,1H3/p+1

AuxInfo 1/1/N:13,1,2,3,17,18,4,5,14,15,6,7,16,19,8,9,10,11,12,20,21/E:(3,4)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9;s10;s11;s14;s15s17;s16;s19;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;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2513,5.1451,0;-3.2513,5.1407,0;-2.2539,6.8802,0;0,2.0104,0;-1.75,6.0104,0;-3.7552,6.0105,0;-3.259,6.8847,0;-3.2615,8.6167,0;0,3.0104,0;0,6.0104,0;-4.7551,6.0061,0;0,4.0104,0;0,5.0104,0;-5.7551,6.0017,0;-6.7551,5.9973,0;-3.7603,7.75,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0006,4.7124,0;-3.5,4.707,0;-2.0032,7.3128,0;-2.8281,8.3673,0;-3.6949,8.8661,0;-3.0121,9.0501,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;0,6.5104,0;-4.7529,5.5061,0;-4.7573,6.5061,0;-.5,4.0104,0;.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;-5.7529,5.5017,0;-5.7573,6.5017,0;-6.7529,5.4973,0;-6.7573,6.4973,0;-7.2551,5.9951,0;

Duplicates CHEMBL110740_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110740_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110740_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110740_p7.sdf

Formula	C₁₉H₂₆NO
MW	284.42
InChIKey	OPIZIKOWMQZFRG-DMFJMUDQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	4
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	4.21
logP	3.045
PSA	36.87
MR	90.5461
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.74336
PM7_Total_Energy_ev	-3159.77772
PM7_Electronic_Energy_ev	-23255.91478
PM7_Dipole_Debye	30.07033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.809
PM7_LUMO_Energy_ev	-3.645
PM7_COSMO_Area_square_ang	359.22
PM7_COSMO_Volue_cubic_ang	385.56
PM7_Electron_Affinity_ev	3.645
PM7_Ionization_Energy_ev	10.809
PM7_Energy_Gap_ev	7.164
PM7_Global_Hardness_ev	3.582
PM7_Global_Softness_ev	0.27917364600781686
PM7_Chemical_Potential_ev	-7.227
PM7_Electronigativity_ev	7.227
PM7_Back_Donation_Energy_ev	-0.8955
PM7_Electrophilicity_ev	7.290554020100503
OPENEYE_Name	2-[2-methoxy-4-(4-phenylbutyl)phenyl]ethylammonium
SMILES	c1ccc(cc1)CCCCc2ccc(c(c2)OC)CC[NH3+]
Canonical_SMILES	COc1cc(CCCCc2ccccc2)ccc1CC[NH3+]
InChI	1/C19H25NO/c1-21-19-15-17(11-12-18(19)13-14-20)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-12,15H,5-6,9-10,13-14,20H2,1H3/p+1/fC19H26NO/h20H/q+1
InChI_3D	1S/C19H25NO/c1-21-19-15-17(11-12-18(19)13-14-20)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-12,15H,5-6,9-10,13-14,20H2,1H3/p+1
AuxInfo	1/1/N:13,1,2,3,17,18,4,5,14,15,6,7,16,19,8,9,10,11,12,20,21/E:(3,4)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9;s10;s11;s14;s15s17;s16;s19;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;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2513,5.1451,0;-3.2513,5.1407,0;-2.2539,6.8802,0;0,2.0104,0;-1.75,6.0104,0;-3.7552,6.0105,0;-3.259,6.8847,0;-3.2615,8.6167,0;0,3.0104,0;0,6.0104,0;-4.7551,6.0061,0;0,4.0104,0;0,5.0104,0;-5.7551,6.0017,0;-6.7551,5.9973,0;-3.7603,7.75,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0006,4.7124,0;-3.5,4.707,0;-2.0032,7.3128,0;-2.8281,8.3673,0;-3.6949,8.8661,0;-3.0121,9.0501,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;0,6.5104,0;-4.7529,5.5061,0;-4.7573,6.5061,0;-.5,4.0104,0;.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;-5.7529,5.5017,0;-5.7573,6.5017,0;-6.7529,5.4973,0;-6.7573,6.4973,0;-7.2551,5.9951,0;
Duplicates	CHEMBL110740_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110740_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110740_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110740_p7.sdf