CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191504_p7 (2533837)

Formula C₂₉H₃₅FN₇O₂

MW 532.64

InChIKey YNFMJKMKSGFEEV-RPYKKDTBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.3

logP 4.5031

PSA 95.76

MR 160.887

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.34846

PM7_Total_Energy_ev -6387.32459

PM7_Electronic_Energy_ev -62032.22673

PM7_Dipole_Debye 25.51078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.42

PM7_LUMO_Energy_ev -3.932

PM7_COSMO_Area_square_ang 540.12

PM7_COSMO_Volue_cubic_ang 644.01

PM7_Electron_Affinity_ev 3.932

PM7_Ionization_Energy_ev 10.42

PM7_Energy_Gap_ev 6.488

PM7_Global_Hardness_ev 3.244

PM7_Global_Softness_ev 0.3082614056720099

PM7_Chemical_Potential_ev -7.176

PM7_Electronigativity_ev 7.176

PM7_Back_Donation_Energy_ev -0.811

PM7_Electrophilicity_ev 7.936956843403206

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

SMILES c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CC[NH+](CC5)C(C)C)F)CCC(=O)N2C(C)C

Canonical_SMILES CC([NH+]1CCN(CC1)C(=O)c1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)CCC(=O)N2C(C)C)F)C

InChI 1/C29H34FN7O2/c1-18(2)35-11-13-36(14-12-35)28(39)22-6-9-25(31-16-22)33-29-32-17-23(30)27(34-29)21-5-8-24-20(15-21)7-10-26(38)37(24)19(3)4/h5-6,8-9,15-19H,7,10-14H2,1-4H3,(H,31,32,33,34)/p+1/fC29H35FN7O2/h33,35H/q+1

InChI_3D 1S/C29H34FN7O2/c1-18(2)35-11-13-36(14-12-35)28(39)22-6-9-25(31-16-22)33-29-32-17-23(30)27(34-29)21-5-8-24-20(15-21)7-10-26(38)37(24)19(3)4/h5-6,8-9,15-19H,7,10-14H2,1-4H3,(H,31,32,33,34)/p+1

AuxInfo 1/1/N:26,27,24,25,1,2,18,3,4,19,22,23,20,21,5,6,7,29,28,10,8,9,12,11,14,16,13,17,15,39,30,31,36,32,35,34,33,37,38/E:(1,2)(3,4)(11,12)(13,14)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s5;s3d10;d7;s8s12;s4;;;s9;s10;s16s18;;;s20;s21;;;;;s24s25;s26s27;s6d14;s7d15;d13s15;s11s16s28;s17s20s21;s22s23s29;s14s15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;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;;-3.4525,3.0024,0;1.7371,0,0;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;-3.4466,4.0024,0;2.6039,-.5053,0;3.4805,-.0073,0;-5.8246,4.3888,0;-4.9485,5.8861,0;-6.6921,4.8964,0;-5.816,6.3937,0;3.6176,3.2596,0;1.6176,3.2654,0;-9.4021,5.4344,0;-8.5864,6.5897,0;2.6176,3.2625,0;-8.4166,5.6042,0;-4.3355,1.4985,0;-2.6047,-1.5089,0;-1.7307,-.0001,0;2.6125,1.5125,0;-4.9571,4.8862,0;-6.6921,5.9014,0;-3.4657,-.0027,0;4.3535,1.4968,0;-2.5777,4.4973,0;.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;-5.5047,4.0045,0;-6.1479,4.0074,0;-4.7743,6.3548,0;-4.4567,5.7955,0;-6.8649,4.4273,0;-7.1843,4.9842,0;-6.1336,6.7799,0;-5.4916,6.7743,0;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;-9.3172,4.9417,0;-9.487,5.9272,0;-9.8949,5.3495,0;-9.0792,6.5048,0;-8.0937,6.6746,0;-8.6714,7.0825,0;2.6191,3.7625,0;-8.3317,5.1115,0;-3.899,-.2521,0;-6.8594,6.3726,0;

Duplicates CHEMBL5191504_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191504_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191504_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191504_p7.sdf

Formula	C₂₉H₃₅FN₇O₂
MW	532.64
InChIKey	YNFMJKMKSGFEEV-RPYKKDTBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.3
logP	4.5031
PSA	95.76
MR	160.887
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.34846
PM7_Total_Energy_ev	-6387.32459
PM7_Electronic_Energy_ev	-62032.22673
PM7_Dipole_Debye	25.51078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.42
PM7_LUMO_Energy_ev	-3.932
PM7_COSMO_Area_square_ang	540.12
PM7_COSMO_Volue_cubic_ang	644.01
PM7_Electron_Affinity_ev	3.932
PM7_Ionization_Energy_ev	10.42
PM7_Energy_Gap_ev	6.488
PM7_Global_Hardness_ev	3.244
PM7_Global_Softness_ev	0.3082614056720099
PM7_Chemical_Potential_ev	-7.176
PM7_Electronigativity_ev	7.176
PM7_Back_Donation_Energy_ev	-0.811
PM7_Electrophilicity_ev	7.936956843403206
OPENEYE_Name	6-[5-fluoro-2-[[5-(4-isopropylpiperazin-4-ium-1-carbonyl)-2-pyridyl]amino]pyrimidin-4-yl]-1-isopropyl-3,4-dihydroquinolin-2-one
SMILES	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CC[NH+](CC5)C(C)C)F)CCC(=O)N2C(C)C
Canonical_SMILES	CC([NH+]1CCN(CC1)C(=O)c1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)CCC(=O)N2C(C)C)F)C
InChI	1/C29H34FN7O2/c1-18(2)35-11-13-36(14-12-35)28(39)22-6-9-25(31-16-22)33-29-32-17-23(30)27(34-29)21-5-8-24-20(15-21)7-10-26(38)37(24)19(3)4/h5-6,8-9,15-19H,7,10-14H2,1-4H3,(H,31,32,33,34)/p+1/fC29H35FN7O2/h33,35H/q+1
InChI_3D	1S/C29H34FN7O2/c1-18(2)35-11-13-36(14-12-35)28(39)22-6-9-25(31-16-22)33-29-32-17-23(30)27(34-29)21-5-8-24-20(15-21)7-10-26(38)37(24)19(3)4/h5-6,8-9,15-19H,7,10-14H2,1-4H3,(H,31,32,33,34)/p+1
AuxInfo	1/1/N:26,27,24,25,1,2,18,3,4,19,22,23,20,21,5,6,7,29,28,10,8,9,12,11,14,16,13,17,15,39,30,31,36,32,35,34,33,37,38/E:(1,2)(3,4)(11,12)(13,14)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s5;s3d10;d7;s8s12;s4;;;s9;s10;s16s18;;;s20;s21;;;;;s24s25;s26s27;s6d14;s7d15;d13s15;s11s16s28;s17s20s21;s22s23s29;s14s15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;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;;-3.4525,3.0024,0;1.7371,0,0;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;-3.4466,4.0024,0;2.6039,-.5053,0;3.4805,-.0073,0;-5.8246,4.3888,0;-4.9485,5.8861,0;-6.6921,4.8964,0;-5.816,6.3937,0;3.6176,3.2596,0;1.6176,3.2654,0;-9.4021,5.4344,0;-8.5864,6.5897,0;2.6176,3.2625,0;-8.4166,5.6042,0;-4.3355,1.4985,0;-2.6047,-1.5089,0;-1.7307,-.0001,0;2.6125,1.5125,0;-4.9571,4.8862,0;-6.6921,5.9014,0;-3.4657,-.0027,0;4.3535,1.4968,0;-2.5777,4.4973,0;.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;-5.5047,4.0045,0;-6.1479,4.0074,0;-4.7743,6.3548,0;-4.4567,5.7955,0;-6.8649,4.4273,0;-7.1843,4.9842,0;-6.1336,6.7799,0;-5.4916,6.7743,0;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;-9.3172,4.9417,0;-9.487,5.9272,0;-9.8949,5.3495,0;-9.0792,6.5048,0;-8.0937,6.6746,0;-8.6714,7.0825,0;2.6191,3.7625,0;-8.3317,5.1115,0;-3.899,-.2521,0;-6.8594,6.3726,0;
Duplicates	CHEMBL5191504_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191504_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191504_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191504_p7.sdf