CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186527_p0 (2528379)

Formula C₃₂H₂₆F₆N₄O₃

MW 628.58

InChIKey LHACOTGHSOKIPY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.9

logP 6.1326

PSA 83.56

MR 155.881

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.94797

PM7_Total_Energy_ev -8702.21475

PM7_Electronic_Energy_ev -83841.4898

PM7_Dipole_Debye 11.68591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.893

PM7_LUMO_Energy_ev -1.605

PM7_COSMO_Area_square_ang 531.02

PM7_COSMO_Volue_cubic_ang 695.92

PM7_Electron_Affinity_ev 1.605

PM7_Ionization_Energy_ev 7.893

PM7_Energy_Gap_ev 6.288

PM7_Global_Hardness_ev 3.144

PM7_Global_Softness_ev 0.31806615776081426

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -0.786

PM7_Electrophilicity_ev 3.586673187022901

OPENEYE_Name 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(~{S})-[(1~{S},2~{S},4~{S},5~{S})-5-ethynylquinuclidin-2-yl]-(6-methoxy-4-quinolyl)methyl]amino]cyclobut-3-ene-1,2-dione

SMILES C#CC1CN2CCC1CC2C(c3ccnc4c3cc(cc4)OC)Nc5c(c(=O)c5=O)Nc6cc(cc(c6)C(F)(F)F)C(F)(F)F

Canonical_SMILES C#C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](c1ccnc2c1cc(OC)cc2)NC1=C(C(=O)C1=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C32H26F6N4O3/c1-3-16-15-42-9-7-17(16)10-25(42)26(22-6-8-39-24-5-4-21(45-2)14-23(22)24)41-28-27(29(43)30(28)44)40-20-12-18(31(33,34)35)11-19(13-20)32(36,37)38/h1,4-6,8,11-14,16-17,25-26,40-41H,7,9-10,15H2,2H3

InChI_3D 1S/C32H26F6N4O3/c1-3-16-15-42-9-7-17(16)10-25(42)26(22-6-8-39-24-5-4-21(45-2)14-23(22)24)41-28-27(29(43)30(28)44)40-20-12-18(31(33,34)35)11-19(13-20)32(36,37)38/h1,4-6,8,11-14,16-17,25-26,40-41H,7,9-10,15H2,2H3/t16-,17-,25-,26-/m0/s1

AuxInfo 1/0/N:1,29,2,4,3,5,22,10,24,23,7,8,9,6,25,26,27,13,14,16,17,12,11,15,28,30,18,19,20,21,31,32,40,41,42,43,44,45,33,35,36,34,37,38,39/E:(12,13)(18,19)(31,32)(33,34,35,36,37,38)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;;d5;s6;s5d11;d7s8;s7d9;s3s11;d8s9;s4d6;;d18;s18;s19s20;;;s22;;s2s25;s22s23s26;s23;;s12s28;s13;s14;s10d15;s24s25s28;s16s18;s19s30;d20;d21;s17s29;s31;s31;s31;s32;s32;s32;s1;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s29;s30;s35;s36;/rC:-1.9426,-5.835,0;-.9561,-5.6707,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;8.8926,-5.07,0;7.1575,-5.0602,0;8.0333,-3.5626,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;8.0252,-5.5677,0;8.9011,-4.07,0;1.7414,1.0089,0;7.1572,-4.0551,0;;5.4251,-4.0454,0;4.4607,-3.7812,0;5.1609,-5.0099,0;4.1965,-4.7457,0;.8184,-4.9254,0;1.2087,-3.0012,0;2.1933,-5.2072,0;2.15,-5.6372,0;.7701,-5.3831,0;.3064,-4.0664,0;2.5886,-3.2553,0;-1.732,-.0025,0;2.5941,-2.2553,0;8.0211,-6.5677,0;9.7706,-3.5761,0;2.6125,1.5125,0;3.0664,-4.5746,0;6.2939,-3.5503,0;3.5941,-2.2608,0;5.6561,-5.8787,0;3.3277,-5.2409,0;-.8653,-.5013,0;9.0211,-6.5718,0;7.0211,-6.5636,0;8.0169,-7.5677,0;9.2767,-2.7066,0;10.2645,-4.4456,0;10.6401,-3.0822,0;-2.4358,-5.9171,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;9.3242,-5.3224,0;6.7238,-5.3091,0;8.0376,-3.0626,0;3.9191,1.2491,0;.8405,-5.4249,0;.3394,-5.0688,0;.7771,-2.7487,0;1.3828,-2.5325,0;2.5768,-5.528,0;1.9761,-5.6576,0;2.5801,-5.8922,0;1.9745,-6.1054,0;.7658,-5.8831,0;-.1854,-3.9759,0;3.0813,-3.1702,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;2.0942,-2.2525,0;6.2967,-3.0503,0;3.8465,-1.8292,0;

Duplicates CHEMBL5186527_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186527_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186527_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186527_p0.sdf

Formula	C₃₂H₂₆F₆N₄O₃
MW	628.58
InChIKey	LHACOTGHSOKIPY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.9
logP	6.1326
PSA	83.56
MR	155.881
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.94797
PM7_Total_Energy_ev	-8702.21475
PM7_Electronic_Energy_ev	-83841.4898
PM7_Dipole_Debye	11.68591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.893
PM7_LUMO_Energy_ev	-1.605
PM7_COSMO_Area_square_ang	531.02
PM7_COSMO_Volue_cubic_ang	695.92
PM7_Electron_Affinity_ev	1.605
PM7_Ionization_Energy_ev	7.893
PM7_Energy_Gap_ev	6.288
PM7_Global_Hardness_ev	3.144
PM7_Global_Softness_ev	0.31806615776081426
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-0.786
PM7_Electrophilicity_ev	3.586673187022901
OPENEYE_Name	3-[3,5-bis(trifluoromethyl)anilino]-4-[[(~{S})-[(1~{S},2~{S},4~{S},5~{S})-5-ethynylquinuclidin-2-yl]-(6-methoxy-4-quinolyl)methyl]amino]cyclobut-3-ene-1,2-dione
SMILES	C#CC1CN2CCC1CC2C(c3ccnc4c3cc(cc4)OC)Nc5c(c(=O)c5=O)Nc6cc(cc(c6)C(F)(F)F)C(F)(F)F
Canonical_SMILES	C#C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](c1ccnc2c1cc(OC)cc2)NC1=C(C(=O)C1=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C32H26F6N4O3/c1-3-16-15-42-9-7-17(16)10-25(42)26(22-6-8-39-24-5-4-21(45-2)14-23(22)24)41-28-27(29(43)30(28)44)40-20-12-18(31(33,34)35)11-19(13-20)32(36,37)38/h1,4-6,8,11-14,16-17,25-26,40-41H,7,9-10,15H2,2H3
InChI_3D	1S/C32H26F6N4O3/c1-3-16-15-42-9-7-17(16)10-25(42)26(22-6-8-39-24-5-4-21(45-2)14-23(22)24)41-28-27(29(43)30(28)44)40-20-12-18(31(33,34)35)11-19(13-20)32(36,37)38/h1,4-6,8,11-14,16-17,25-26,40-41H,7,9-10,15H2,2H3/t16-,17-,25-,26-/m0/s1
AuxInfo	1/0/N:1,29,2,4,3,5,22,10,24,23,7,8,9,6,25,26,27,13,14,16,17,12,11,15,28,30,18,19,20,21,31,32,40,41,42,43,44,45,33,35,36,34,37,38,39/E:(12,13)(18,19)(31,32)(33,34,35,36,37,38)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;;d5;s6;s5d11;d7s8;s7d9;s3s11;d8s9;s4d6;;d18;s18;s19s20;;;s22;;s2s25;s22s23s26;s23;;s12s28;s13;s14;s10d15;s24s25s28;s16s18;s19s30;d20;d21;s17s29;s31;s31;s31;s32;s32;s32;s1;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s29;s30;s35;s36;/rC:-1.9426,-5.835,0;-.9561,-5.6707,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;8.8926,-5.07,0;7.1575,-5.0602,0;8.0333,-3.5626,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;8.0252,-5.5677,0;8.9011,-4.07,0;1.7414,1.0089,0;7.1572,-4.0551,0;;5.4251,-4.0454,0;4.4607,-3.7812,0;5.1609,-5.0099,0;4.1965,-4.7457,0;.8184,-4.9254,0;1.2087,-3.0012,0;2.1933,-5.2072,0;2.15,-5.6372,0;.7701,-5.3831,0;.3064,-4.0664,0;2.5886,-3.2553,0;-1.732,-.0025,0;2.5941,-2.2553,0;8.0211,-6.5677,0;9.7706,-3.5761,0;2.6125,1.5125,0;3.0664,-4.5746,0;6.2939,-3.5503,0;3.5941,-2.2608,0;5.6561,-5.8787,0;3.3277,-5.2409,0;-.8653,-.5013,0;9.0211,-6.5718,0;7.0211,-6.5636,0;8.0169,-7.5677,0;9.2767,-2.7066,0;10.2645,-4.4456,0;10.6401,-3.0822,0;-2.4358,-5.9171,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;9.3242,-5.3224,0;6.7238,-5.3091,0;8.0376,-3.0626,0;3.9191,1.2491,0;.8405,-5.4249,0;.3394,-5.0688,0;.7771,-2.7487,0;1.3828,-2.5325,0;2.5768,-5.528,0;1.9761,-5.6576,0;2.5801,-5.8922,0;1.9745,-6.1054,0;.7658,-5.8831,0;-.1854,-3.9759,0;3.0813,-3.1702,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;2.0942,-2.2525,0;6.2967,-3.0503,0;3.8465,-1.8292,0;
Duplicates	CHEMBL5186527_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186527_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186527_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186527_p0.sdf