CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107019_s0_p7 (7455)

Formula C₂₀H₂₃F₃NO₃

MW 382.41

InChIKey DUJBVUVXVBHUGZ-TWTGKJQHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.1459

PSA 32.13

MR 99.6947

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.36292

PM7_Total_Energy_ev -5228.85104

PM7_Electronic_Energy_ev -39352.76005

PM7_Dipole_Debye 12.82558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.479

PM7_LUMO_Energy_ev -4.324

PM7_COSMO_Area_square_ang 377.98

PM7_COSMO_Volue_cubic_ang 449.94

PM7_Electron_Affinity_ev 4.324

PM7_Ionization_Energy_ev 11.479

PM7_Energy_Gap_ev 7.155

PM7_Global_Hardness_ev 3.5775

PM7_Global_Softness_ev 0.27952480782669464

PM7_Chemical_Potential_ev -7.9015

PM7_Electronigativity_ev 7.9015

PM7_Back_Donation_Energy_ev -0.894375

PM7_Electrophilicity_ev 8.72588431167016

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

SMILES c1ccc(c(c1)OC)OCC2C[NH+](CCO2)Cc3ccc(cc3)C(F)(F)F

Canonical_SMILES COc1ccccc1OC[C@H]1OCC[N@H+](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/p+1/fC20H23F3NO3/h24H/q+1

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/p+1/t17-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:5.6524,4.0967,0;5.3094,3.1573,0;3.6176,-2.4303,0;2.2875,-3.5442,0;4.263,-3.2009,0;2.9328,-4.3149,0;5.0149,4.8672,0;4.3188,2.9867,0;2.6331,-2.6058,0;3.9239,-4.1471,0;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;1.9911,-1.8392,0;2.34,2.6473,0;4.5659,-4.9138,0;.8675,-.4975,0;.8675,1.5129,0;3.3868,5.467,0;2.6857,3.5856,0;5.3326,-4.2718,0;3.7993,-5.5558,0;5.208,-5.6805,0;6.1452,4.1816,0;5.6299,2.7735,0;3.7884,-1.9603,0;1.7949,-3.6299,0;4.7552,-3.1131,0;2.76,-4.784,0;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;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;.5465,-.8808,0;

Duplicates CHEMBL107019_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107019_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107019_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107019_s0_p7.sdf

Formula	C₂₀H₂₃F₃NO₃
MW	382.41
InChIKey	DUJBVUVXVBHUGZ-TWTGKJQHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.1459
PSA	32.13
MR	99.6947
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.36292
PM7_Total_Energy_ev	-5228.85104
PM7_Electronic_Energy_ev	-39352.76005
PM7_Dipole_Debye	12.82558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.479
PM7_LUMO_Energy_ev	-4.324
PM7_COSMO_Area_square_ang	377.98
PM7_COSMO_Volue_cubic_ang	449.94
PM7_Electron_Affinity_ev	4.324
PM7_Ionization_Energy_ev	11.479
PM7_Energy_Gap_ev	7.155
PM7_Global_Hardness_ev	3.5775
PM7_Global_Softness_ev	0.27952480782669464
PM7_Chemical_Potential_ev	-7.9015
PM7_Electronigativity_ev	7.9015
PM7_Back_Donation_Energy_ev	-0.894375
PM7_Electrophilicity_ev	8.72588431167016
OPENEYE_Name	(2~{S},4~{R})-2-[(2-methoxyphenoxy)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-4-ium
SMILES	c1ccc(c(c1)OC)OCC2C[NH+](CCO2)Cc3ccc(cc3)C(F)(F)F
Canonical_SMILES	COc1ccccc1OC[C@H]1OCC[N@H+](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/p+1/fC20H23F3NO3/h24H/q+1
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/p+1/t17-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:5.6524,4.0967,0;5.3094,3.1573,0;3.6176,-2.4303,0;2.2875,-3.5442,0;4.263,-3.2009,0;2.9328,-4.3149,0;5.0149,4.8672,0;4.3188,2.9867,0;2.6331,-2.6058,0;3.9239,-4.1471,0;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;1.9911,-1.8392,0;2.34,2.6473,0;4.5659,-4.9138,0;.8675,-.4975,0;.8675,1.5129,0;3.3868,5.467,0;2.6857,3.5856,0;5.3326,-4.2718,0;3.7993,-5.5558,0;5.208,-5.6805,0;6.1452,4.1816,0;5.6299,2.7735,0;3.7884,-1.9603,0;1.7949,-3.6299,0;4.7552,-3.1131,0;2.76,-4.784,0;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;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;.5465,-.8808,0;
Duplicates	CHEMBL107019_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107019_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107019_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107019_s0_p7.sdf