CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195511 (2538240)

Formula C₂₁H₁₇F₆N₃O

MW 441.38

InChIKey WMDOSKBBBUDLKD-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 5.9906

PSA 37.39

MR 107.018

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.20462

PM7_Total_Energy_ev -6456.59704

PM7_Electronic_Energy_ev -46281.04725

PM7_Dipole_Debye 6.7434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.493

PM7_LUMO_Energy_ev -1.89

PM7_COSMO_Area_square_ang 407.69

PM7_COSMO_Volue_cubic_ang 469.96

PM7_Electron_Affinity_ev 1.89

PM7_Ionization_Energy_ev 8.493

PM7_Energy_Gap_ev 6.603

PM7_Global_Hardness_ev 3.3015

PM7_Global_Softness_ev 0.3028926245645919

PM7_Chemical_Potential_ev -5.1915

PM7_Electronigativity_ev 5.1915

PM7_Back_Donation_Energy_ev -0.825375

PM7_Electrophilicity_ev 4.081731372103589

OPENEYE_Name ~{N}-(3-morpholinophenyl)-2,7-bis(trifluoromethyl)quinolin-4-amine

SMILES c1cc(cc(c1)Nc2cc(nc3c2ccc(c3)C(F)(F)F)C(F)(F)F)N4CCOCC4

Canonical_SMILES FC(c1cc(Nc2cccc(c2)N2CCOCC2)c2c(n1)cc(cc2)C(F)(F)F)(F)F

InChI 1/C21H17F6N3O/c22-20(23,24)13-4-5-16-17(10-13)29-19(21(25,26)27)12-18(16)28-14-2-1-3-15(11-14)30-6-8-31-9-7-30/h1-5,10-12H,6-9H2,(H,28,29)/f/h28H

InChI_3D 1S/C21H17F6N3O/c22-20(23,24)13-4-5-16-17(10-13)29-19(21(25,26)27)12-18(16)28-14-2-1-3-15(11-14)30-6-8-31-9-7-30/h1-5,10-12H,6-9H2,(H,28,29)

AuxInfo 1/1/N:1,5,4,3,2,16,17,18,19,6,7,8,10,13,12,9,11,14,15,20,21,26,27,28,29,30,31,24,22,23,25/E:(6,7)(8,9)(22,23,24)(25,26,27)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s2;s3d6;s6d9;s4d7;d5s7;d8s9;s8;;;s16;s17;s10;s15;s11d15;s12s16s17;s13s14;s18s19;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:5.8529,-2.4036,0;.8707,-.4993,0;;5.8444,-3.4036,0;4.9852,-1.8962,0;.8707,1.5185,0;4.1093,-3.3939,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;4.977,-3.9013,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;4.1033,-5.3952,0;5.8383,-5.4024,0;4.0992,-6.4004,0;5.8342,-6.4076,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;4.9729,-4.9013,0;2.5983,-1.5053,0;4.9646,-6.9117,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;6.2876,-2.1567,0;.8712,-.9993,0;-.4326,-.2506,0;6.276,-3.656,0;4.9894,-1.3962,0;.8707,2.0185,0;3.6756,-3.6427,0;3.9121,-.2597,0;3.9352,-4.9243,0;3.6105,-5.4795,0;6.3304,-5.4908,0;6.0104,-4.9329,0;3.6073,-6.3106,0;3.9244,-6.8689,0;6.0051,-6.8775,0;6.3268,-6.3218,0;2.1639,-1.7529,0;

Duplicates CHEMBL5195511

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195511.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195511.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195511.sdf

Formula	C₂₁H₁₇F₆N₃O
MW	441.38
InChIKey	WMDOSKBBBUDLKD-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	5.9906
PSA	37.39
MR	107.018
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.20462
PM7_Total_Energy_ev	-6456.59704
PM7_Electronic_Energy_ev	-46281.04725
PM7_Dipole_Debye	6.7434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.493
PM7_LUMO_Energy_ev	-1.89
PM7_COSMO_Area_square_ang	407.69
PM7_COSMO_Volue_cubic_ang	469.96
PM7_Electron_Affinity_ev	1.89
PM7_Ionization_Energy_ev	8.493
PM7_Energy_Gap_ev	6.603
PM7_Global_Hardness_ev	3.3015
PM7_Global_Softness_ev	0.3028926245645919
PM7_Chemical_Potential_ev	-5.1915
PM7_Electronigativity_ev	5.1915
PM7_Back_Donation_Energy_ev	-0.825375
PM7_Electrophilicity_ev	4.081731372103589
OPENEYE_Name	~{N}-(3-morpholinophenyl)-2,7-bis(trifluoromethyl)quinolin-4-amine
SMILES	c1cc(cc(c1)Nc2cc(nc3c2ccc(c3)C(F)(F)F)C(F)(F)F)N4CCOCC4
Canonical_SMILES	FC(c1cc(Nc2cccc(c2)N2CCOCC2)c2c(n1)cc(cc2)C(F)(F)F)(F)F
InChI	1/C21H17F6N3O/c22-20(23,24)13-4-5-16-17(10-13)29-19(21(25,26)27)12-18(16)28-14-2-1-3-15(11-14)30-6-8-31-9-7-30/h1-5,10-12H,6-9H2,(H,28,29)/f/h28H
InChI_3D	1S/C21H17F6N3O/c22-20(23,24)13-4-5-16-17(10-13)29-19(21(25,26)27)12-18(16)28-14-2-1-3-15(11-14)30-6-8-31-9-7-30/h1-5,10-12H,6-9H2,(H,28,29)
AuxInfo	1/1/N:1,5,4,3,2,16,17,18,19,6,7,8,10,13,12,9,11,14,15,20,21,26,27,28,29,30,31,24,22,23,25/E:(6,7)(8,9)(22,23,24)(25,26,27)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s2;s3d6;s6d9;s4d7;d5s7;d8s9;s8;;;s16;s17;s10;s15;s11d15;s12s16s17;s13s14;s18s19;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:5.8529,-2.4036,0;.8707,-.4993,0;;5.8444,-3.4036,0;4.9852,-1.8962,0;.8707,1.5185,0;4.1093,-3.3939,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;4.977,-3.9013,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;4.1033,-5.3952,0;5.8383,-5.4024,0;4.0992,-6.4004,0;5.8342,-6.4076,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;4.9729,-4.9013,0;2.5983,-1.5053,0;4.9646,-6.9117,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;6.2876,-2.1567,0;.8712,-.9993,0;-.4326,-.2506,0;6.276,-3.656,0;4.9894,-1.3962,0;.8707,2.0185,0;3.6756,-3.6427,0;3.9121,-.2597,0;3.9352,-4.9243,0;3.6105,-5.4795,0;6.3304,-5.4908,0;6.0104,-4.9329,0;3.6073,-6.3106,0;3.9244,-6.8689,0;6.0051,-6.8775,0;6.3268,-6.3218,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5195511
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195511.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195511.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195511.sdf