CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107019_s0_p0 (7454)

Formula C₂₀H₂₂F₃NO₃

MW 381.4

InChIKey DUJBVUVXVBHUGZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 3.9317

PSA 30.93

MR 98.732

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.82531

PM7_Total_Energy_ev -5221.6689

PM7_Electronic_Energy_ev -38855.73045

PM7_Dipole_Debye 4.96722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 380.61

PM7_COSMO_Volue_cubic_ang 448.52

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -4.782

PM7_Electronigativity_ev 4.782

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 2.703656183494916

OPENEYE_Name (2~{S},4~{R})-2-[(2-methoxyphenoxy)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]morpholine

SMILES c1ccc(c(c1)OC)OCC2CN(CCO2)Cc3ccc(cc3)C(F)(F)F

Canonical_SMILES COc1ccccc1OC[C@H]1OCCN(C1)Cc1ccc(cc1)C(F)(F)F

InChI 1/C20H22F3NO3/c1-25-18-4-2-3-5-19(18)27-14-17-13-24(10-11-26-17)12-15-6-8-16(9-7-15)20(21,22)23/h2-9,17H,10-14H2,1H3

InChI_3D 1S/C20H22F3NO3/c1-25-18-4-2-3-5-19(18)27-14-17-13-24(10-11-26-17)12-15-6-8-16(9-7-15)20(21,22)23/h2-9,17H,10-14H2,1H3/t17-/m0/s1

AuxInfo 1/0/N:17,1,2,7,8,3,4,5,6,13,15,18,14,19,9,10,16,11,12,20,25,26,27,21,23,22,24/E:(6,7)(8,9)(21,22,23)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;;;s13;s14;;s9;s16;s10;s13s14s18;s15s16;s11s17;s12s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;/rC:5.6524,4.0967,0;5.3094,3.1573,0;1.735,-2.995,0;0,-2.995,0;1.735,-4.0002,0;0,-4.0002,0;5.0149,4.8672,0;4.3188,2.9867,0;.8675,-2.4975,0;.8675,-4.5079,0;4.0242,4.6965,0;3.6712,3.7554,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.4008,5.3001,0;.8675,-1.4975,0;2.34,2.6473,0;.8675,-5.5079,0;.8675,-.4975,0;.8675,1.5129,0;3.3868,5.467,0;2.6857,3.5856,0;1.8675,-5.5079,0;-.1325,-5.5079,0;.8675,-6.5079,0;6.1452,4.1816,0;5.6299,2.7735,0;2.1677,-2.7444,0;-.4326,-2.7444,0;2.1688,-4.2489,0;-.4337,-4.2489,0;5.1884,5.3361,0;4.1473,2.517,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;2.4842,4.8071,0;2.3173,5.7931,0;1.9078,5.2167,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.8708,2.8202,0;2.8092,2.4744,0;

Duplicates CHEMBL107019_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107019_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107019_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107019_s0_p0.sdf

Formula	C₂₀H₂₂F₃NO₃
MW	381.4
InChIKey	DUJBVUVXVBHUGZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	3.9317
PSA	30.93
MR	98.732
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.82531
PM7_Total_Energy_ev	-5221.6689
PM7_Electronic_Energy_ev	-38855.73045
PM7_Dipole_Debye	4.96722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	380.61
PM7_COSMO_Volue_cubic_ang	448.52
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-4.782
PM7_Electronigativity_ev	4.782
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	2.703656183494916
OPENEYE_Name	(2~{S},4~{R})-2-[(2-methoxyphenoxy)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]morpholine
SMILES	c1ccc(c(c1)OC)OCC2CN(CCO2)Cc3ccc(cc3)C(F)(F)F
Canonical_SMILES	COc1ccccc1OC[C@H]1OCCN(C1)Cc1ccc(cc1)C(F)(F)F
InChI	1/C20H22F3NO3/c1-25-18-4-2-3-5-19(18)27-14-17-13-24(10-11-26-17)12-15-6-8-16(9-7-15)20(21,22)23/h2-9,17H,10-14H2,1H3
InChI_3D	1S/C20H22F3NO3/c1-25-18-4-2-3-5-19(18)27-14-17-13-24(10-11-26-17)12-15-6-8-16(9-7-15)20(21,22)23/h2-9,17H,10-14H2,1H3/t17-/m0/s1
AuxInfo	1/0/N:17,1,2,7,8,3,4,5,6,13,15,18,14,19,9,10,16,11,12,20,25,26,27,21,23,22,24/E:(6,7)(8,9)(21,22,23)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;;;s13;s14;;s9;s16;s10;s13s14s18;s15s16;s11s17;s12s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;/rC:5.6524,4.0967,0;5.3094,3.1573,0;1.735,-2.995,0;0,-2.995,0;1.735,-4.0002,0;0,-4.0002,0;5.0149,4.8672,0;4.3188,2.9867,0;.8675,-2.4975,0;.8675,-4.5079,0;4.0242,4.6965,0;3.6712,3.7554,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.4008,5.3001,0;.8675,-1.4975,0;2.34,2.6473,0;.8675,-5.5079,0;.8675,-.4975,0;.8675,1.5129,0;3.3868,5.467,0;2.6857,3.5856,0;1.8675,-5.5079,0;-.1325,-5.5079,0;.8675,-6.5079,0;6.1452,4.1816,0;5.6299,2.7735,0;2.1677,-2.7444,0;-.4326,-2.7444,0;2.1688,-4.2489,0;-.4337,-4.2489,0;5.1884,5.3361,0;4.1473,2.517,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;2.4842,4.8071,0;2.3173,5.7931,0;1.9078,5.2167,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.8708,2.8202,0;2.8092,2.4744,0;
Duplicates	CHEMBL107019_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107019_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107019_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107019_s0_p0.sdf