CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190666_p7 (2532914)

Formula C₃₀H₃₁F₆N₄O

MW 577.6

InChIKey UMUAYBUJIHIBME-JCDOQLGPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.6

logP 6.7417

PSA 49.67

MR 151.815

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.02987

PM7_Total_Energy_ev -7932.26514

PM7_Electronic_Energy_ev -68524.54342

PM7_Dipole_Debye 27.42925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.269

PM7_LUMO_Energy_ev -3.506

PM7_COSMO_Area_square_ang 547.9

PM7_COSMO_Volue_cubic_ang 657.45

PM7_Electron_Affinity_ev 3.506

PM7_Ionization_Energy_ev 11.269

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -7.3875

PM7_Electronigativity_ev 7.3875

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 7.030163113487054

OPENEYE_Name 5-[3,5-bis(trifluoromethyl)phenyl]-~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]pyridine-2-carboxamide

SMILES c1cc(ncc1c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C)CC3

Canonical_SMILES C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C

InChI 1/C30H30F6N4O/c1-18-3-8-27(40-11-9-39(2)10-12-40)25-16-23(5-6-24(18)25)38-28(41)26-7-4-19(17-37-26)20-13-21(29(31,32)33)15-22(14-20)30(34,35)36/h3-4,7-8,13-15,17,23H,5-6,9-12,16H2,1-2H3,(H,38,41)/p+1/fC30H31F6N4O/h38-39H/q+1

InChI_3D 1S/C30H30F6N4O/c1-18-3-8-27(40-11-9-39(2)10-12-40)25-16-23(5-6-24(18)25)38-28(41)26-7-4-19(17-37-26)20-13-21(29(31,32)33)15-22(14-20)30(34,35)36/h3-4,7-8,13-15,17,23H,5-6,9-12,16H2,1-2H3,(H,38,41)/p+1/t23-/m0/s1

AuxInfo 1/1/N:27,28,2,1,21,19,4,3,24,25,22,23,5,6,7,20,8,13,9,10,14,15,26,11,12,17,16,18,29,30,36,37,38,39,40,41,31,34,33,32,35/E:(9,10)(11,12)(13,14)(21,22)(29,30)(31,32,33,34,35,36)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s1d8;d5s6s9;;s11;s2d11;s5d7;d6s7;s3d12;s4;s17;s11;s12;s19;;;s22;s23;s20s21;s13;;s14;s15;s8d17;s16s22s23;s24s25s28;s18s26;d18;s29;s29;s29;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s34;s33;/rC:;.1541,7.4765,0;-.8358,7.299,0;-.8675,.4975,0;1.7328,-1.0038,0;2.6048,.4963,0;3.4679,-1.0087,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.4606,5.7666,0;-.5295,5.5904,0;.7972,6.71,0;2.5959,-1.5088,0;3.4768,-.0036,0;-1.1825,6.3551,0;-.8675,1.5027,0;-1.735,2.0001,0;1.1047,5.0016,0;-.8755,4.6492,0;.7652,4.0558,0;-3.5479,6.8122,0;-3.2417,5.1046,0;-4.5372,6.6348,0;-4.2311,4.9272,0;-.225,3.8796,0;1.7815,6.8868,0;-6.4001,6.565,0;2.5916,-2.5088,0;4.3442,.4938,0;0,2.0104,0;-2.905,6.0462,0;-4.8837,5.6915,0;-1.7379,3.0001,0;-2.5995,1.4976,0;3.5916,-2.5132,0;1.5916,-2.5045,0;2.5872,-3.5088,0;3.8468,1.3613,0;4.8417,-.3736,0;5.2117,.9913,0;0,-.5,0;.3244,7.9466,0;-1.1572,7.682,0;-1.3001,.2469,0;1.2991,-1.2525,0;2.6048,.9963,0;3.8995,-1.2613,0;1.3012,1.7514,0;1.5385,4.7531,0;1.4251,5.3854,0;-1.3083,4.8996,0;-1.1964,4.2657,0;.7664,3.5558,0;1.2579,3.9707,0;-3.1151,7.0626,0;-3.7198,7.2817,0;-3.2398,4.6046,0;-2.7489,5.0201,0;-4.5377,7.1348,0;-5.0295,6.7221,0;-4.6624,4.6743,0;-4.0578,4.4582,0;-.0529,3.4101,0;1.8699,6.3947,0;1.6931,7.379,0;2.2736,6.9752,0;-6.6496,6.1318,0;-6.1505,6.9983,0;-6.8333,6.8146,0;-2.1717,3.2489,0;-5.2032,5.3069,0;

Duplicates CHEMBL5190666_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190666_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190666_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190666_p7.sdf

Formula	C₃₀H₃₁F₆N₄O
MW	577.6
InChIKey	UMUAYBUJIHIBME-JCDOQLGPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.6
logP	6.7417
PSA	49.67
MR	151.815
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.02987
PM7_Total_Energy_ev	-7932.26514
PM7_Electronic_Energy_ev	-68524.54342
PM7_Dipole_Debye	27.42925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.269
PM7_LUMO_Energy_ev	-3.506
PM7_COSMO_Area_square_ang	547.9
PM7_COSMO_Volue_cubic_ang	657.45
PM7_Electron_Affinity_ev	3.506
PM7_Ionization_Energy_ev	11.269
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-7.3875
PM7_Electronigativity_ev	7.3875
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	7.030163113487054
OPENEYE_Name	5-[3,5-bis(trifluoromethyl)phenyl]-~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]pyridine-2-carboxamide
SMILES	c1cc(ncc1c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C)CC3
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
InChI	1/C30H30F6N4O/c1-18-3-8-27(40-11-9-39(2)10-12-40)25-16-23(5-6-24(18)25)38-28(41)26-7-4-19(17-37-26)20-13-21(29(31,32)33)15-22(14-20)30(34,35)36/h3-4,7-8,13-15,17,23H,5-6,9-12,16H2,1-2H3,(H,38,41)/p+1/fC30H31F6N4O/h38-39H/q+1
InChI_3D	1S/C30H30F6N4O/c1-18-3-8-27(40-11-9-39(2)10-12-40)25-16-23(5-6-24(18)25)38-28(41)26-7-4-19(17-37-26)20-13-21(29(31,32)33)15-22(14-20)30(34,35)36/h3-4,7-8,13-15,17,23H,5-6,9-12,16H2,1-2H3,(H,38,41)/p+1/t23-/m0/s1
AuxInfo	1/1/N:27,28,2,1,21,19,4,3,24,25,22,23,5,6,7,20,8,13,9,10,14,15,26,11,12,17,16,18,29,30,36,37,38,39,40,41,31,34,33,32,35/E:(9,10)(11,12)(13,14)(21,22)(29,30)(31,32,33,34,35,36)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s1d8;d5s6s9;;s11;s2d11;s5d7;d6s7;s3d12;s4;s17;s11;s12;s19;;;s22;s23;s20s21;s13;;s14;s15;s8d17;s16s22s23;s24s25s28;s18s26;d18;s29;s29;s29;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s34;s33;/rC:;.1541,7.4765,0;-.8358,7.299,0;-.8675,.4975,0;1.7328,-1.0038,0;2.6048,.4963,0;3.4679,-1.0087,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.4606,5.7666,0;-.5295,5.5904,0;.7972,6.71,0;2.5959,-1.5088,0;3.4768,-.0036,0;-1.1825,6.3551,0;-.8675,1.5027,0;-1.735,2.0001,0;1.1047,5.0016,0;-.8755,4.6492,0;.7652,4.0558,0;-3.5479,6.8122,0;-3.2417,5.1046,0;-4.5372,6.6348,0;-4.2311,4.9272,0;-.225,3.8796,0;1.7815,6.8868,0;-6.4001,6.565,0;2.5916,-2.5088,0;4.3442,.4938,0;0,2.0104,0;-2.905,6.0462,0;-4.8837,5.6915,0;-1.7379,3.0001,0;-2.5995,1.4976,0;3.5916,-2.5132,0;1.5916,-2.5045,0;2.5872,-3.5088,0;3.8468,1.3613,0;4.8417,-.3736,0;5.2117,.9913,0;0,-.5,0;.3244,7.9466,0;-1.1572,7.682,0;-1.3001,.2469,0;1.2991,-1.2525,0;2.6048,.9963,0;3.8995,-1.2613,0;1.3012,1.7514,0;1.5385,4.7531,0;1.4251,5.3854,0;-1.3083,4.8996,0;-1.1964,4.2657,0;.7664,3.5558,0;1.2579,3.9707,0;-3.1151,7.0626,0;-3.7198,7.2817,0;-3.2398,4.6046,0;-2.7489,5.0201,0;-4.5377,7.1348,0;-5.0295,6.7221,0;-4.6624,4.6743,0;-4.0578,4.4582,0;-.0529,3.4101,0;1.8699,6.3947,0;1.6931,7.379,0;2.2736,6.9752,0;-6.6496,6.1318,0;-6.1505,6.9983,0;-6.8333,6.8146,0;-2.1717,3.2489,0;-5.2032,5.3069,0;
Duplicates	CHEMBL5190666_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190666_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190666_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190666_p7.sdf