CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190666_p0 (2532913)

Formula C₃₀H₃₀F₆N₄O

MW 576.59

InChIKey UMUAYBUJIHIBME-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.6

logP 6.5275

PSA 48.47

MR 150.852

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.43344

PM7_Total_Energy_ev -7925.00516

PM7_Electronic_Energy_ev -67053.75558

PM7_Dipole_Debye 0.96776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -1.638

PM7_COSMO_Area_square_ang 558.99

PM7_COSMO_Volue_cubic_ang 653.31

PM7_Electron_Affinity_ev 1.638

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 6.744

PM7_Global_Hardness_ev 3.372

PM7_Global_Softness_ev 0.29655990510083036

PM7_Chemical_Potential_ev -5.01

PM7_Electronigativity_ev 5.01

PM7_Back_Donation_Energy_ev -0.843

PM7_Electrophilicity_ev 3.721841637010676

OPENEYE_Name 5-[3,5-bis(trifluoromethyl)phenyl]-~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-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(ccc4N5CCN(CC5)C)C)CC3

Canonical_SMILES CN1CCN(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)/f/h38H

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)/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-6.1578,-2.0233,0;-6.5047,-1.0793,0;-.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;-4.5273,-1.4242,0;-4.8753,-.4806,0;-5.1715,-2.1912,0;2.5959,-1.5088,0;3.4768,-.0036,0;-5.8651,-.3033,0;-.8675,1.5027,0;-2.3856,2.3732,0;-3.5417,-1.5936,0;-4.2378,.2934,0;-2.897,-.8229,0;-7.4544,1.5073,0;-5.826,2.1056,0;-7.801,2.4507,0;-6.1727,3.049,0;-3.245,.1207,0;-4.827,-3.13,0;-7.5067,4.1649,0;2.5916,-2.5088,0;4.3442,.4938,0;0,2.0104,0;-6.4686,1.3393,0;-7.1619,3.2262,0;-3.2502,1.8707,0;-2.3886,3.3732,0;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;-6.4775,-2.4077,0;-6.9976,-.9953,0;-1.3001,.2469,0;1.2991,-1.2525,0;2.6048,.9963,0;3.8995,-1.2613,0;1.3012,1.7514,0;-3.1081,-1.8426,0;-3.7111,-2.064,0;-4.6725,.5404,0;-4.0689,.764,0;-2.4648,-.5714,0;-2.5746,-1.2051,0;-7.452,1.0073,0;-7.9465,1.4185,0;-5.3935,2.3565,0;-5.5042,1.7229,0;-8.2328,2.1986,0;-8.125,2.8315,0;-6.1722,3.549,0;-5.6803,3.1364,0;-2.7529,.2093,0;-4.3576,-2.9577,0;-5.2963,-3.3023,0;-4.6547,-3.5994,0;-7.976,3.9925,0;-7.0374,4.3373,0;-7.6791,4.6342,0;-3.6839,2.1194,0;

Duplicates CHEMBL5190666_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190666_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190666_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190666_p0.sdf

Formula	C₃₀H₃₀F₆N₄O
MW	576.59
InChIKey	UMUAYBUJIHIBME-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.6
logP	6.5275
PSA	48.47
MR	150.852
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.43344
PM7_Total_Energy_ev	-7925.00516
PM7_Electronic_Energy_ev	-67053.75558
PM7_Dipole_Debye	0.96776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-1.638
PM7_COSMO_Area_square_ang	558.99
PM7_COSMO_Volue_cubic_ang	653.31
PM7_Electron_Affinity_ev	1.638
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	6.744
PM7_Global_Hardness_ev	3.372
PM7_Global_Softness_ev	0.29655990510083036
PM7_Chemical_Potential_ev	-5.01
PM7_Electronigativity_ev	5.01
PM7_Back_Donation_Energy_ev	-0.843
PM7_Electrophilicity_ev	3.721841637010676
OPENEYE_Name	5-[3,5-bis(trifluoromethyl)phenyl]-~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-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(ccc4N5CCN(CC5)C)C)CC3
Canonical_SMILES	CN1CCN(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)/f/h38H
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)/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-6.1578,-2.0233,0;-6.5047,-1.0793,0;-.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;-4.5273,-1.4242,0;-4.8753,-.4806,0;-5.1715,-2.1912,0;2.5959,-1.5088,0;3.4768,-.0036,0;-5.8651,-.3033,0;-.8675,1.5027,0;-2.3856,2.3732,0;-3.5417,-1.5936,0;-4.2378,.2934,0;-2.897,-.8229,0;-7.4544,1.5073,0;-5.826,2.1056,0;-7.801,2.4507,0;-6.1727,3.049,0;-3.245,.1207,0;-4.827,-3.13,0;-7.5067,4.1649,0;2.5916,-2.5088,0;4.3442,.4938,0;0,2.0104,0;-6.4686,1.3393,0;-7.1619,3.2262,0;-3.2502,1.8707,0;-2.3886,3.3732,0;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;-6.4775,-2.4077,0;-6.9976,-.9953,0;-1.3001,.2469,0;1.2991,-1.2525,0;2.6048,.9963,0;3.8995,-1.2613,0;1.3012,1.7514,0;-3.1081,-1.8426,0;-3.7111,-2.064,0;-4.6725,.5404,0;-4.0689,.764,0;-2.4648,-.5714,0;-2.5746,-1.2051,0;-7.452,1.0073,0;-7.9465,1.4185,0;-5.3935,2.3565,0;-5.5042,1.7229,0;-8.2328,2.1986,0;-8.125,2.8315,0;-6.1722,3.549,0;-5.6803,3.1364,0;-2.7529,.2093,0;-4.3576,-2.9577,0;-5.2963,-3.3023,0;-4.6547,-3.5994,0;-7.976,3.9925,0;-7.0374,4.3373,0;-7.6791,4.6342,0;-3.6839,2.1194,0;
Duplicates	CHEMBL5190666_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190666_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190666_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190666_p0.sdf