CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195801_p7 (2538534)

Formula C₂₉H₃₇FN₇O

MW 518.66

InChIKey JZDWVQHSMXIBOJ-WQVNZWLRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.96

logP 4.8629

PSA 78.69

MR 160.465

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.2856

PM7_Total_Energy_ev -6118.81141

PM7_Electronic_Energy_ev -59115.64856

PM7_Dipole_Debye 31.27885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.202

PM7_LUMO_Energy_ev -3.751

PM7_COSMO_Area_square_ang 540.48

PM7_COSMO_Volue_cubic_ang 642.13

PM7_Electron_Affinity_ev 3.751

PM7_Ionization_Energy_ev 10.202

PM7_Energy_Gap_ev 6.451

PM7_Global_Hardness_ev 3.2255

PM7_Global_Softness_ev 0.3100294527980158

PM7_Chemical_Potential_ev -6.9765

PM7_Electronigativity_ev 6.9765

PM7_Back_Donation_Energy_ev -0.806375

PM7_Electrophilicity_ev 7.544807355448768

OPENEYE_Name 6-[5-fluoro-2-[[5-[(4-isopropylpiperazin-4-ium-1-yl)methyl]-2-pyridyl]amino]pyrimidin-4-yl]-1-isopropyl-3,4-dihydroquinolin-2-one

SMILES c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)CN5CC[NH+](CC5)C(C)C)F)CCC(=O)N2C(C)C

Canonical_SMILES CC([NH+]1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)CCC(=O)N2C(C)C)F)C

InChI 1/C29H36FN7O/c1-19(2)36-13-11-35(12-14-36)18-21-5-9-26(31-16-21)33-29-32-17-24(30)28(34-29)23-6-8-25-22(15-23)7-10-27(38)37(25)20(3)4/h5-6,8-9,15-17,19-20H,7,10-14,18H2,1-4H3,(H,31,32,33,34)/p+1/fC29H37FN7O/h33,36H/q+1

InChI_3D 1S/C29H36FN7O/c1-19(2)36-13-11-35(12-14-36)18-21-5-9-26(31-16-21)33-29-32-17-24(30)28(34-29)23-6-8-25-22(15-23)7-10-27(38)37(25)20(3)4/h5-6,8-9,15-17,19-20H,7,10-14,18H2,1-4H3,(H,31,32,33,34)/p+1

AuxInfo 1/1/N:25,26,23,24,2,1,17,3,4,18,19,20,21,22,5,6,7,27,29,28,10,9,8,12,11,14,16,13,15,38,30,31,36,32,34,35,33,37/E:(1,2)(3,4)(11,12)(13,14)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s5;s2d6;s3d9;d7;s8s12;s4;;;s9;s16s17;;;s19;s20;;;;;s10;s23s24;s25s26;s6d14;s7d15;d13s15;s11s16s28;s19s20s27;s21s22s29;s14s15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s36;s35;/rC:0,1.0089,0;-2.5901,2.4961,0;.8707,1.5185,0;-2.5915,1.496,0;.8707,-.4993,0;-4.3252,2.5036,0;-1.7308,-2.0051,0;;1.7371,0,0;-3.4525,3.0024,0;1.7414,1.0089,0;-.8611,-1.5013,0;-.8653,-.5013,0;-3.4643,.9973,0;-2.6004,-.504,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.5705,5.4949,0;-4.3053,5.505,0;-2.5647,6.5,0;-4.2994,6.5101,0;3.6176,3.2596,0;1.6176,3.2654,0;-1.6452,9.1054,0;-3.0549,8.993,0;-3.4466,4.0024,0;2.6176,3.2625,0;-2.2939,8.3443,0;-4.3355,1.4985,0;-2.6047,-1.5089,0;-1.7307,-.0001,0;2.6125,1.5125,0;-3.4408,5.0023,0;-3.4291,7.0125,0;-3.4657,-.0027,0;4.3535,1.4968,0;.0064,-1.9988,0;-.4338,1.2576,0;-2.156,2.7442,0;.8707,2.0185,0;-2.1593,1.2448,0;.8712,-.9993,0;-4.7563,2.7568,0;-1.7286,-2.5051,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-2.4031,5.0237,0;-2.0775,5.5784,0;-4.7973,5.5942,0;-4.4782,5.0358,0;-2.073,6.4093,0;-2.3891,6.9681,0;-4.4695,6.9803,0;-4.7922,6.4252,0;3.6191,3.7596,0;3.6161,2.7596,0;4.1176,3.2581,0;1.6161,2.7654,0;1.6191,3.7654,0;1.1176,3.2669,0;-2.0257,9.4297,0;-1.2646,8.781,0;-1.3208,9.4859,0;-2.7305,9.3736,0;-3.3793,8.6125,0;-3.4354,9.3174,0;-3.9466,4.0053,0;-2.9466,3.9994,0;2.6191,3.7625,0;-1.9133,8.02,0;-3.899,-.2521,0;-3.749,7.3968,0;

Duplicates CHEMBL5195801_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195801_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195801_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195801_p7.sdf

Formula	C₂₉H₃₇FN₇O
MW	518.66
InChIKey	JZDWVQHSMXIBOJ-WQVNZWLRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.96
logP	4.8629
PSA	78.69
MR	160.465
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.2856
PM7_Total_Energy_ev	-6118.81141
PM7_Electronic_Energy_ev	-59115.64856
PM7_Dipole_Debye	31.27885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.202
PM7_LUMO_Energy_ev	-3.751
PM7_COSMO_Area_square_ang	540.48
PM7_COSMO_Volue_cubic_ang	642.13
PM7_Electron_Affinity_ev	3.751
PM7_Ionization_Energy_ev	10.202
PM7_Energy_Gap_ev	6.451
PM7_Global_Hardness_ev	3.2255
PM7_Global_Softness_ev	0.3100294527980158
PM7_Chemical_Potential_ev	-6.9765
PM7_Electronigativity_ev	6.9765
PM7_Back_Donation_Energy_ev	-0.806375
PM7_Electrophilicity_ev	7.544807355448768
OPENEYE_Name	6-[5-fluoro-2-[[5-[(4-isopropylpiperazin-4-ium-1-yl)methyl]-2-pyridyl]amino]pyrimidin-4-yl]-1-isopropyl-3,4-dihydroquinolin-2-one
SMILES	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)CN5CC[NH+](CC5)C(C)C)F)CCC(=O)N2C(C)C
Canonical_SMILES	CC([NH+]1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)CCC(=O)N2C(C)C)F)C
InChI	1/C29H36FN7O/c1-19(2)36-13-11-35(12-14-36)18-21-5-9-26(31-16-21)33-29-32-17-24(30)28(34-29)23-6-8-25-22(15-23)7-10-27(38)37(25)20(3)4/h5-6,8-9,15-17,19-20H,7,10-14,18H2,1-4H3,(H,31,32,33,34)/p+1/fC29H37FN7O/h33,36H/q+1
InChI_3D	1S/C29H36FN7O/c1-19(2)36-13-11-35(12-14-36)18-21-5-9-26(31-16-21)33-29-32-17-24(30)28(34-29)23-6-8-25-22(15-23)7-10-27(38)37(25)20(3)4/h5-6,8-9,15-17,19-20H,7,10-14,18H2,1-4H3,(H,31,32,33,34)/p+1
AuxInfo	1/1/N:25,26,23,24,2,1,17,3,4,18,19,20,21,22,5,6,7,27,29,28,10,9,8,12,11,14,16,13,15,38,30,31,36,32,34,35,33,37/E:(1,2)(3,4)(11,12)(13,14)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s5;s2d6;s3d9;d7;s8s12;s4;;;s9;s16s17;;;s19;s20;;;;;s10;s23s24;s25s26;s6d14;s7d15;d13s15;s11s16s28;s19s20s27;s21s22s29;s14s15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s36;s35;/rC:0,1.0089,0;-2.5901,2.4961,0;.8707,1.5185,0;-2.5915,1.496,0;.8707,-.4993,0;-4.3252,2.5036,0;-1.7308,-2.0051,0;;1.7371,0,0;-3.4525,3.0024,0;1.7414,1.0089,0;-.8611,-1.5013,0;-.8653,-.5013,0;-3.4643,.9973,0;-2.6004,-.504,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.5705,5.4949,0;-4.3053,5.505,0;-2.5647,6.5,0;-4.2994,6.5101,0;3.6176,3.2596,0;1.6176,3.2654,0;-1.6452,9.1054,0;-3.0549,8.993,0;-3.4466,4.0024,0;2.6176,3.2625,0;-2.2939,8.3443,0;-4.3355,1.4985,0;-2.6047,-1.5089,0;-1.7307,-.0001,0;2.6125,1.5125,0;-3.4408,5.0023,0;-3.4291,7.0125,0;-3.4657,-.0027,0;4.3535,1.4968,0;.0064,-1.9988,0;-.4338,1.2576,0;-2.156,2.7442,0;.8707,2.0185,0;-2.1593,1.2448,0;.8712,-.9993,0;-4.7563,2.7568,0;-1.7286,-2.5051,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-2.4031,5.0237,0;-2.0775,5.5784,0;-4.7973,5.5942,0;-4.4782,5.0358,0;-2.073,6.4093,0;-2.3891,6.9681,0;-4.4695,6.9803,0;-4.7922,6.4252,0;3.6191,3.7596,0;3.6161,2.7596,0;4.1176,3.2581,0;1.6161,2.7654,0;1.6191,3.7654,0;1.1176,3.2669,0;-2.0257,9.4297,0;-1.2646,8.781,0;-1.3208,9.4859,0;-2.7305,9.3736,0;-3.3793,8.6125,0;-3.4354,9.3174,0;-3.9466,4.0053,0;-2.9466,3.9994,0;2.6191,3.7625,0;-1.9133,8.02,0;-3.899,-.2521,0;-3.749,7.3968,0;
Duplicates	CHEMBL5195801_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195801_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195801_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195801_p7.sdf