CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107779_p7 (8325)

Formula C₂₀H₂₆NO₂

MW 312.43

InChIKey UXJIAYWWVGVCIV-HWAVGZBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 2.4155

PSA 30.74

MR 95.8042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.38215

PM7_Total_Energy_ev -3577.56

PM7_Electronic_Energy_ev -30137.16414

PM7_Dipole_Debye 10.68591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.057

PM7_LUMO_Energy_ev -3.544

PM7_COSMO_Area_square_ang 332.92

PM7_COSMO_Volue_cubic_ang 417.96

PM7_Electron_Affinity_ev 3.544

PM7_Ionization_Energy_ev 12.057

PM7_Energy_Gap_ev 8.513

PM7_Global_Hardness_ev 4.2565

PM7_Global_Softness_ev 0.2349348055914484

PM7_Chemical_Potential_ev -7.8005

PM7_Electronigativity_ev 7.8005

PM7_Back_Donation_Energy_ev -1.064125

PM7_Electrophilicity_ev 7.147633061200517

OPENEYE_Name diethyl-[2-[2-(2-phenylacetyl)phenoxy]ethyl]ammonium

SMILES c1ccc(cc1)CC(=O)c2ccccc2OCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCOc1ccccc1C(=O)Cc1ccccc1)CC

InChI 1/C20H25NO2/c1-3-21(4-2)14-15-23-20-13-9-8-12-18(20)19(22)16-17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3/p+1/fC20H26NO2/h21H/q+1

InChI_3D 1S/C20H25NO2/c1-3-21(4-2)14-15-23-20-13-9-8-12-18(20)19(22)16-17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3/p+1

AuxInfo 1/1/N:14,15,17,18,1,3,4,2,5,7,8,6,9,19,20,16,11,10,13,12,21,22,23/E:(1,2)(3,4)(6,7)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s11s13;s14;s15;;s19;s17s18s19;d13;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;-2.6011,4.5052,0;-.8675,.4975,0;.8675,.4975,0;-2.607,5.5052,0;-1.7351,4.0052,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,6.0104,0;-.866,4.5104,0;0,2.0104,0;-.8631,5.5155,0;0,4.0104,0;-2.0074,9.0122,0;-.0133,11.0181,0;0,3.0104,0;-1.0074,9.0151,0;-.0103,10.0181,0;-.0044,8.0181,0;-.0015,7.0181,0;-.0074,9.0181,0;.866,4.5104,0;.0015,6.0181,0;0,-.5,0;-3.0334,4.2539,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0411,5.7533,0;-1.7343,3.5052,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,6.5104,0;-2.0088,9.5122,0;-2.0059,8.5122,0;-2.5074,9.0107,0;-.5133,11.0166,0;.4867,11.0195,0;-.0147,11.5181,0;-.5,3.0104,0;.5,3.0104,0;-1.0059,8.5151,0;-1.0088,9.5151,0;.4897,10.0196,0;-.5103,10.0166,0;-.5044,8.0166,0;.4956,8.0196,0;.4985,7.0196,0;-.5015,7.0166,0;.4926,9.0196,0;

Duplicates CHEMBL107779_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107779_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107779_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107779_p7.sdf

Formula	C₂₀H₂₆NO₂
MW	312.43
InChIKey	UXJIAYWWVGVCIV-HWAVGZBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	2.4155
PSA	30.74
MR	95.8042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.38215
PM7_Total_Energy_ev	-3577.56
PM7_Electronic_Energy_ev	-30137.16414
PM7_Dipole_Debye	10.68591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.057
PM7_LUMO_Energy_ev	-3.544
PM7_COSMO_Area_square_ang	332.92
PM7_COSMO_Volue_cubic_ang	417.96
PM7_Electron_Affinity_ev	3.544
PM7_Ionization_Energy_ev	12.057
PM7_Energy_Gap_ev	8.513
PM7_Global_Hardness_ev	4.2565
PM7_Global_Softness_ev	0.2349348055914484
PM7_Chemical_Potential_ev	-7.8005
PM7_Electronigativity_ev	7.8005
PM7_Back_Donation_Energy_ev	-1.064125
PM7_Electrophilicity_ev	7.147633061200517
OPENEYE_Name	diethyl-[2-[2-(2-phenylacetyl)phenoxy]ethyl]ammonium
SMILES	c1ccc(cc1)CC(=O)c2ccccc2OCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCOc1ccccc1C(=O)Cc1ccccc1)CC
InChI	1/C20H25NO2/c1-3-21(4-2)14-15-23-20-13-9-8-12-18(20)19(22)16-17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3/p+1/fC20H26NO2/h21H/q+1
InChI_3D	1S/C20H25NO2/c1-3-21(4-2)14-15-23-20-13-9-8-12-18(20)19(22)16-17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3/p+1
AuxInfo	1/1/N:14,15,17,18,1,3,4,2,5,7,8,6,9,19,20,16,11,10,13,12,21,22,23/E:(1,2)(3,4)(6,7)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s11s13;s14;s15;;s19;s17s18s19;d13;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;-2.6011,4.5052,0;-.8675,.4975,0;.8675,.4975,0;-2.607,5.5052,0;-1.7351,4.0052,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,6.0104,0;-.866,4.5104,0;0,2.0104,0;-.8631,5.5155,0;0,4.0104,0;-2.0074,9.0122,0;-.0133,11.0181,0;0,3.0104,0;-1.0074,9.0151,0;-.0103,10.0181,0;-.0044,8.0181,0;-.0015,7.0181,0;-.0074,9.0181,0;.866,4.5104,0;.0015,6.0181,0;0,-.5,0;-3.0334,4.2539,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0411,5.7533,0;-1.7343,3.5052,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,6.5104,0;-2.0088,9.5122,0;-2.0059,8.5122,0;-2.5074,9.0107,0;-.5133,11.0166,0;.4867,11.0195,0;-.0147,11.5181,0;-.5,3.0104,0;.5,3.0104,0;-1.0059,8.5151,0;-1.0088,9.5151,0;.4897,10.0196,0;-.5103,10.0166,0;-.5044,8.0166,0;.4956,8.0196,0;.4985,7.0196,0;-.5015,7.0166,0;.4926,9.0196,0;
Duplicates	CHEMBL107779_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107779_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107779_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107779_p7.sdf