CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195801_p0 (2538533)

Formula C₂₉H₃₆FN₇O

MW 517.65

InChIKey JZDWVQHSMXIBOJ-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.96

logP 4.6487

PSA 77.49

MR 159.503

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.65411

PM7_Total_Energy_ev -6111.37395

PM7_Electronic_Energy_ev -58343.08505

PM7_Dipole_Debye 3.52894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 538.23

PM7_COSMO_Volue_cubic_ang 636.84

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -4.8625

PM7_Electronigativity_ev 4.8625

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 3.0886879490529067

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

SMILES c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)CN5CCN(CC5)C(C)C)F)CCC(=O)N2C(C)C

Canonical_SMILES CC(N1CCN(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)/f/h33H

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)

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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0089,0;.0114,-5.0028,0;.8707,1.5185,0;-.8568,-4.5065,0;.8707,-.4993,0;.8768,-3.4989,0;-2.6004,-.504,0;;1.7371,0,0;.8782,-4.5041,0;1.7414,1.0089,0;-1.7307,-.0001,0;-.8653,-.5013,0;-.8582,-3.5013,0;-1.7308,-2.0051,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4749,-5.0018,0;2.6074,-6.5041,0;4.3453,-5.5044,0;3.4778,-7.0067,0;3.6176,3.2596,0;1.6176,3.2654,0;5.3665,-8.2504,0;6.3666,-6.5184,0;1.7442,-5.0041,0;2.6176,3.2625,0;5.8666,-7.3844,0;.0086,-2.9924,0;-2.6047,-1.5089,0;-.8611,-1.5013,0;2.6125,1.5125,0;2.6102,-5.5041,0;4.351,-6.5093,0;-1.7264,-3.0051,0;4.3535,1.4968,0;-1.7307,.9999,0;-.4338,1.2576,0;.0121,-5.5028,0;.8707,2.0185,0;-1.2891,-4.7577,0;.8712,-.9993,0;1.3102,-3.2495,0;-3.033,-.2534,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.1528,-4.6193,0;3.7959,-4.6185,0;2.4359,-6.9738,0;2.1152,-6.4164,0;4.5154,-5.0342,0;4.838,-5.5893,0;3.7977,-7.391,0;3.1557,-7.3891,0;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;5.7995,-8.5004,0;4.9335,-8.0004,0;5.1165,-8.6834,0;5.9336,-6.2684,0;6.7996,-6.7684,0;6.6166,-6.0854,0;1.9942,-4.5711,0;1.4942,-5.4371,0;2.6191,3.7625,0;6.2996,-7.6344,0;-2.1583,-3.257,0;

Duplicates CHEMBL5195801_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195801_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195801_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195801_p0.sdf

Formula	C₂₉H₃₆FN₇O
MW	517.65
InChIKey	JZDWVQHSMXIBOJ-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.96
logP	4.6487
PSA	77.49
MR	159.503
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.65411
PM7_Total_Energy_ev	-6111.37395
PM7_Electronic_Energy_ev	-58343.08505
PM7_Dipole_Debye	3.52894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	538.23
PM7_COSMO_Volue_cubic_ang	636.84
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-4.8625
PM7_Electronigativity_ev	4.8625
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	3.0886879490529067
OPENEYE_Name	6-[5-fluoro-2-[[5-[(4-isopropylpiperazin-1-yl)methyl]-2-pyridyl]amino]pyrimidin-4-yl]-1-isopropyl-3,4-dihydroquinolin-2-one
SMILES	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)CN5CCN(CC5)C(C)C)F)CCC(=O)N2C(C)C
Canonical_SMILES	CC(N1CCN(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)/f/h33H
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)
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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0089,0;.0114,-5.0028,0;.8707,1.5185,0;-.8568,-4.5065,0;.8707,-.4993,0;.8768,-3.4989,0;-2.6004,-.504,0;;1.7371,0,0;.8782,-4.5041,0;1.7414,1.0089,0;-1.7307,-.0001,0;-.8653,-.5013,0;-.8582,-3.5013,0;-1.7308,-2.0051,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4749,-5.0018,0;2.6074,-6.5041,0;4.3453,-5.5044,0;3.4778,-7.0067,0;3.6176,3.2596,0;1.6176,3.2654,0;5.3665,-8.2504,0;6.3666,-6.5184,0;1.7442,-5.0041,0;2.6176,3.2625,0;5.8666,-7.3844,0;.0086,-2.9924,0;-2.6047,-1.5089,0;-.8611,-1.5013,0;2.6125,1.5125,0;2.6102,-5.5041,0;4.351,-6.5093,0;-1.7264,-3.0051,0;4.3535,1.4968,0;-1.7307,.9999,0;-.4338,1.2576,0;.0121,-5.5028,0;.8707,2.0185,0;-1.2891,-4.7577,0;.8712,-.9993,0;1.3102,-3.2495,0;-3.033,-.2534,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.1528,-4.6193,0;3.7959,-4.6185,0;2.4359,-6.9738,0;2.1152,-6.4164,0;4.5154,-5.0342,0;4.838,-5.5893,0;3.7977,-7.391,0;3.1557,-7.3891,0;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;5.7995,-8.5004,0;4.9335,-8.0004,0;5.1165,-8.6834,0;5.9336,-6.2684,0;6.7996,-6.7684,0;6.6166,-6.0854,0;1.9942,-4.5711,0;1.4942,-5.4371,0;2.6191,3.7625,0;6.2996,-7.6344,0;-2.1583,-3.257,0;
Duplicates	CHEMBL5195801_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195801_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195801_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195801_p0.sdf