CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107779_p0 (8324)

Formula C₂₀H₂₅NO₂

MW 311.42

InChIKey UXJIAYWWVGVCIV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 3.8326

PSA 29.54

MR 94.5465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.01769

PM7_Total_Energy_ev -3570.0717

PM7_Electronic_Energy_ev -28950.24351

PM7_Dipole_Debye 4.36407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -0.398

PM7_COSMO_Area_square_ang 342.76

PM7_COSMO_Volue_cubic_ang 415.6

PM7_Electron_Affinity_ev 0.398

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -4.5985

PM7_Electronigativity_ev 4.5985

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 2.517105374360195

OPENEYE_Name 1-[2-[2-(diethylamino)ethoxy]phenyl]-2-phenyl-ethanone

SMILES c1ccc(cc1)CC(=O)c2ccccc2OCCN(CC)CC

Canonical_SMILES CCN(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

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

AuxInfo 1/0/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)/rA:48nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;1.7291,6.0157,0;-.8675,.4975,0;.8675,.4975,0;2.5981,5.5207,0;.8631,5.5156,0;-.8675,1.5027,0;.8675,1.5027,0;2.601,4.5155,0;.866,4.5104,0;0,2.0104,0;1.735,4.0053,0;0,4.0104,0;6.0696,2.518,0;4.3464,-.4871,0;0,3.0104,0;5.205,2.0155,0;4.3434,.5129,0;3.473,2.0104,0;2.6055,2.5078,0;4.3405,1.5129,0;-.866,4.5104,0;1.738,3.0053,0;0,-.5,0;1.7276,6.5157,0;-1.3001,.2469,0;1.3001,.2469,0;3.03,5.7726,0;.4297,5.7649,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0355,4.2681,0;6.3208,2.0858,0;5.8183,2.9503,0;6.5018,2.7693,0;4.8464,-.4856,0;3.8464,-.4885,0;4.3478,-.987,0;-.5,3.0104,0;.5,3.0104,0;4.9537,2.4478,0;5.4563,1.5832,0;3.8434,.5115,0;4.8434,.5144,0;3.7217,2.4441,0;3.2242,1.5766,0;2.3567,2.0741,0;2.8542,2.9416,0;

Duplicates CHEMBL107779_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107779_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107779_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107779_p0.sdf

Formula	C₂₀H₂₅NO₂
MW	311.42
InChIKey	UXJIAYWWVGVCIV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	3.8326
PSA	29.54
MR	94.5465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.01769
PM7_Total_Energy_ev	-3570.0717
PM7_Electronic_Energy_ev	-28950.24351
PM7_Dipole_Debye	4.36407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-0.398
PM7_COSMO_Area_square_ang	342.76
PM7_COSMO_Volue_cubic_ang	415.6
PM7_Electron_Affinity_ev	0.398
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-4.5985
PM7_Electronigativity_ev	4.5985
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	2.517105374360195
OPENEYE_Name	1-[2-[2-(diethylamino)ethoxy]phenyl]-2-phenyl-ethanone
SMILES	c1ccc(cc1)CC(=O)c2ccccc2OCCN(CC)CC
Canonical_SMILES	CCN(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
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
AuxInfo	1/0/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)/rA:48nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;1.7291,6.0157,0;-.8675,.4975,0;.8675,.4975,0;2.5981,5.5207,0;.8631,5.5156,0;-.8675,1.5027,0;.8675,1.5027,0;2.601,4.5155,0;.866,4.5104,0;0,2.0104,0;1.735,4.0053,0;0,4.0104,0;6.0696,2.518,0;4.3464,-.4871,0;0,3.0104,0;5.205,2.0155,0;4.3434,.5129,0;3.473,2.0104,0;2.6055,2.5078,0;4.3405,1.5129,0;-.866,4.5104,0;1.738,3.0053,0;0,-.5,0;1.7276,6.5157,0;-1.3001,.2469,0;1.3001,.2469,0;3.03,5.7726,0;.4297,5.7649,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0355,4.2681,0;6.3208,2.0858,0;5.8183,2.9503,0;6.5018,2.7693,0;4.8464,-.4856,0;3.8464,-.4885,0;4.3478,-.987,0;-.5,3.0104,0;.5,3.0104,0;4.9537,2.4478,0;5.4563,1.5832,0;3.8434,.5115,0;4.8434,.5144,0;3.7217,2.4441,0;3.2242,1.5766,0;2.3567,2.0741,0;2.8542,2.9416,0;
Duplicates	CHEMBL107779_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107779_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107779_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107779_p0.sdf