CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195890_p7 (2538632)

Formula C₃₃H₃₆F₃N₆O₃

MW 621.69

InChIKey WYCPSNZXMJWAGL-VGRUZTGXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.54

logP 4.9886

PSA 93.79

MR 173.21

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.45741

PM7_Total_Energy_ev -7931.75122

PM7_Electronic_Energy_ev -88673.11218

PM7_Dipole_Debye 17.00275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.692

PM7_LUMO_Energy_ev -3.747

PM7_COSMO_Area_square_ang 487.08

PM7_COSMO_Volue_cubic_ang 722.26

PM7_Electron_Affinity_ev 3.747

PM7_Ionization_Energy_ev 10.692

PM7_Energy_Gap_ev 6.945

PM7_Global_Hardness_ev 3.4725

PM7_Global_Softness_ev 0.28797696184305255

PM7_Chemical_Potential_ev -7.2195

PM7_Electronigativity_ev 7.2195

PM7_Back_Donation_Energy_ev -0.868125

PM7_Electrophilicity_ev 7.504849568034557

OPENEYE_Name ~{N}-methyl-4-[1-[2-[3-(4-morpholin-4-ium-4-yl-1-piperidyl)-6-quinolyl]ethyl]-6-oxo-pyridazin-3-yl]-2-(trifluoromethyl)benzamide

SMILES c1cc(c(cc1c2ccc(=O)n(n2)CCc3ccc4c(c3)cc(cn4)N5CCC(CC5)[NH+]6CCOCC6)C(F)(F)F)C(=O)NC

Canonical_SMILES CNC(=O)c1ccc(cc1C(F)(F)F)c1ccc(=O)n(n1)CCc1ccc2c(c1)cc(cn2)N1CCC(CC1)[NH+]1CCOCC1

InChI 1/C33H35F3N6O3/c1-37-32(44)27-4-3-23(20-28(27)33(34,35)36)30-6-7-31(43)42(39-30)13-8-22-2-5-29-24(18-22)19-26(21-38-29)40-11-9-25(10-12-40)41-14-16-45-17-15-41/h2-7,18-21,25H,8-17H2,1H3,(H,37,44)/p+1/fC33H36F3N6O3/h37,41H/q+1

InChI_3D 1S/C33H35F3N6O3/c1-37-32(44)27-4-3-23(20-28(27)33(34,35)36)30-6-7-31(43)42(39-30)13-8-22-2-5-29-24(18-22)19-26(21-38-29)40-11-9-25(10-12-40)41-14-16-45-17-15-41/h2-7,18-21,25H,8-17H2,1H3,(H,37,44)/p+1

AuxInfo 1/1/N:30,3,1,2,4,16,17,31,21,22,23,24,32,25,26,27,28,5,6,7,8,12,10,9,29,15,11,13,14,18,19,20,33,43,44,45,39,34,35,36,38,37,40,41,42/E:(9,10)(11,12)(14,15)(16,17)(34,35,36)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s5d6;s1d7;s2;s3d5;s7d11;s4s9;s6d8;;d16;s10s16;s17;s11;;;s21;s22;;;s25;s26;s21s22;;s12;s31;s13;s8d14;d18;s15s23s24;s19s32s35;s25s26s29;s20s30;d19;d20;s27s28;s33;s33;s33;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s32;s39;s38;/rC:-2.6045,-4.5138,0;-2.6,-5.5138,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;2.6039,-.5053,0;-4.3396,-4.5165,0;3.4848,1.0014,0;1.7371,0,0;-3.4698,-4.0126,0;-3.4698,-6.0177,0;;-4.344,-5.5217,0;1.7414,1.0089,0;3.4805,-.0073,0;-4.3353,-2.5115,0;-4.3395,-1.5115,0;-3.4699,-3.0126,0;-3.4698,-1.0076,0;-3.4619,-7.7677,0;5.2117,-2.0248,0;6.0876,-.5271,0;4.344,-1.5173,0;5.2199,-.0196,0;8.6719,-.7369,0;7.796,-2.2346,0;9.5396,-1.2444,0;8.6636,-2.742,0;6.0791,-1.5271,0;-2.5892,-9.2638,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-5.2092,-6.023,0;2.6125,1.5125,0;-2.6002,-2.5088,0;4.3437,-.5122,0;-2.5959,-1.5038,0;7.8045,-1.2346,0;-2.5937,-8.2638,0;-3.4742,-.0077,0;-4.3257,-8.2716,0;9.5399,-2.2495,0;-4.7079,-6.8882,0;-5.7106,-5.1577,0;-6.0745,-6.5243,0;-2.1718,-4.2631,0;-2.1663,-5.7625,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;2.6011,-1.0053,0;-4.7722,-4.2659,0;3.9191,1.2491,0;-4.7679,-2.7621,0;-4.7732,-1.2627,0;5.5317,-2.409,0;4.8885,-2.4063,0;6.2617,-.0584,0;6.5793,-.6177,0;4.1713,-1.9865,0;3.8517,-1.4296,0;4.9022,.3664,0;5.5442,.3609,0;8.3519,-.3527,0;8.995,-.3554,0;7.6219,-2.7033,0;7.3042,-2.144,0;9.7123,-.7752,0;10.0318,-1.332,0;8.9814,-3.1281,0;8.3394,-3.1226,0;6.2479,-1.9977,0;-2.0892,-9.2616,0;-3.0892,-9.2661,0;-2.5869,-9.7638,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;-2.1618,-8.0119,0;7.6356,-.7639,0;

Duplicates CHEMBL5195890_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195890_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195890_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195890_p7.sdf

Formula	C₃₃H₃₆F₃N₆O₃
MW	621.69
InChIKey	WYCPSNZXMJWAGL-VGRUZTGXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.54
logP	4.9886
PSA	93.79
MR	173.21
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.45741
PM7_Total_Energy_ev	-7931.75122
PM7_Electronic_Energy_ev	-88673.11218
PM7_Dipole_Debye	17.00275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.692
PM7_LUMO_Energy_ev	-3.747
PM7_COSMO_Area_square_ang	487.08
PM7_COSMO_Volue_cubic_ang	722.26
PM7_Electron_Affinity_ev	3.747
PM7_Ionization_Energy_ev	10.692
PM7_Energy_Gap_ev	6.945
PM7_Global_Hardness_ev	3.4725
PM7_Global_Softness_ev	0.28797696184305255
PM7_Chemical_Potential_ev	-7.2195
PM7_Electronigativity_ev	7.2195
PM7_Back_Donation_Energy_ev	-0.868125
PM7_Electrophilicity_ev	7.504849568034557
OPENEYE_Name	~{N}-methyl-4-[1-[2-[3-(4-morpholin-4-ium-4-yl-1-piperidyl)-6-quinolyl]ethyl]-6-oxo-pyridazin-3-yl]-2-(trifluoromethyl)benzamide
SMILES	c1cc(c(cc1c2ccc(=O)n(n2)CCc3ccc4c(c3)cc(cn4)N5CCC(CC5)[NH+]6CCOCC6)C(F)(F)F)C(=O)NC
Canonical_SMILES	CNC(=O)c1ccc(cc1C(F)(F)F)c1ccc(=O)n(n1)CCc1ccc2c(c1)cc(cn2)N1CCC(CC1)[NH+]1CCOCC1
InChI	1/C33H35F3N6O3/c1-37-32(44)27-4-3-23(20-28(27)33(34,35)36)30-6-7-31(43)42(39-30)13-8-22-2-5-29-24(18-22)19-26(21-38-29)40-11-9-25(10-12-40)41-14-16-45-17-15-41/h2-7,18-21,25H,8-17H2,1H3,(H,37,44)/p+1/fC33H36F3N6O3/h37,41H/q+1
InChI_3D	1S/C33H35F3N6O3/c1-37-32(44)27-4-3-23(20-28(27)33(34,35)36)30-6-7-31(43)42(39-30)13-8-22-2-5-29-24(18-22)19-26(21-38-29)40-11-9-25(10-12-40)41-14-16-45-17-15-41/h2-7,18-21,25H,8-17H2,1H3,(H,37,44)/p+1
AuxInfo	1/1/N:30,3,1,2,4,16,17,31,21,22,23,24,32,25,26,27,28,5,6,7,8,12,10,9,29,15,11,13,14,18,19,20,33,43,44,45,39,34,35,36,38,37,40,41,42/E:(9,10)(11,12)(14,15)(16,17)(34,35,36)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s5d6;s1d7;s2;s3d5;s7d11;s4s9;s6d8;;d16;s10s16;s17;s11;;;s21;s22;;;s25;s26;s21s22;;s12;s31;s13;s8d14;d18;s15s23s24;s19s32s35;s25s26s29;s20s30;d19;d20;s27s28;s33;s33;s33;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s32;s39;s38;/rC:-2.6045,-4.5138,0;-2.6,-5.5138,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;2.6039,-.5053,0;-4.3396,-4.5165,0;3.4848,1.0014,0;1.7371,0,0;-3.4698,-4.0126,0;-3.4698,-6.0177,0;;-4.344,-5.5217,0;1.7414,1.0089,0;3.4805,-.0073,0;-4.3353,-2.5115,0;-4.3395,-1.5115,0;-3.4699,-3.0126,0;-3.4698,-1.0076,0;-3.4619,-7.7677,0;5.2117,-2.0248,0;6.0876,-.5271,0;4.344,-1.5173,0;5.2199,-.0196,0;8.6719,-.7369,0;7.796,-2.2346,0;9.5396,-1.2444,0;8.6636,-2.742,0;6.0791,-1.5271,0;-2.5892,-9.2638,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-5.2092,-6.023,0;2.6125,1.5125,0;-2.6002,-2.5088,0;4.3437,-.5122,0;-2.5959,-1.5038,0;7.8045,-1.2346,0;-2.5937,-8.2638,0;-3.4742,-.0077,0;-4.3257,-8.2716,0;9.5399,-2.2495,0;-4.7079,-6.8882,0;-5.7106,-5.1577,0;-6.0745,-6.5243,0;-2.1718,-4.2631,0;-2.1663,-5.7625,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;2.6011,-1.0053,0;-4.7722,-4.2659,0;3.9191,1.2491,0;-4.7679,-2.7621,0;-4.7732,-1.2627,0;5.5317,-2.409,0;4.8885,-2.4063,0;6.2617,-.0584,0;6.5793,-.6177,0;4.1713,-1.9865,0;3.8517,-1.4296,0;4.9022,.3664,0;5.5442,.3609,0;8.3519,-.3527,0;8.995,-.3554,0;7.6219,-2.7033,0;7.3042,-2.144,0;9.7123,-.7752,0;10.0318,-1.332,0;8.9814,-3.1281,0;8.3394,-3.1226,0;6.2479,-1.9977,0;-2.0892,-9.2616,0;-3.0892,-9.2661,0;-2.5869,-9.7638,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;-2.1618,-8.0119,0;7.6356,-.7639,0;
Duplicates	CHEMBL5195890_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195890_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195890_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195890_p7.sdf