CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191504_p0 (2533836)

Formula C₂₉H₃₄FN₇O₂

MW 531.63

InChIKey YNFMJKMKSGFEEV-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.3

logP 4.2889

PSA 94.56

MR 159.924

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.75442

PM7_Total_Energy_ev -6380.16226

PM7_Electronic_Energy_ev -61619.76191

PM7_Dipole_Debye 3.70396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -1.203

PM7_COSMO_Area_square_ang 533.94

PM7_COSMO_Volue_cubic_ang 637.54

PM7_Electron_Affinity_ev 1.203

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -5.046

PM7_Electronigativity_ev 5.046

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 3.312791569086651

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

SMILES c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CCN(CC5)C(C)C)F)CCC(=O)N2C(C)C

Canonical_SMILES CC(N1CCN(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)/f/h33H

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)

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:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.4423,4.7523,0;2.6039,-.5053,0;3.4805,-.0073,0;-5.1729,4.76,0;-4.2968,6.2573,0;-6.0404,5.2677,0;-5.1643,6.765,0;3.6176,3.2596,0;1.6176,3.2654,0;-8.4139,7.6615,0;-7.0457,8.0195,0;2.6176,3.2625,0;-7.5508,7.1564,0;-4.3355,1.4985,0;-2.6047,-1.5089,0;-1.7307,-.0001,0;2.6125,1.5125,0;-4.3054,5.2574,0;-6.0404,6.2726,0;-3.4657,-.0027,0;4.3535,1.4968,0;-2.5733,5.2473,0;.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;-4.853,4.3757,0;-5.4962,4.3786,0;-4.1226,6.726,0;-3.805,6.1667,0;-6.2132,4.7985,0;-6.5326,5.3554,0;-5.4819,7.1511,0;-4.8399,7.1455,0;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;-8.6664,7.2299,0;-8.1614,8.093,0;-8.8454,7.914,0;-7.4773,8.272,0;-6.6142,7.767,0;-6.7932,8.4511,0;2.6191,3.7625,0;-7.8033,6.7249,0;-3.899,-.2521,0;

Duplicates CHEMBL5191504_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191504_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191504_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191504_p0.sdf

Formula	C₂₉H₃₄FN₇O₂
MW	531.63
InChIKey	YNFMJKMKSGFEEV-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.3
logP	4.2889
PSA	94.56
MR	159.924
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.75442
PM7_Total_Energy_ev	-6380.16226
PM7_Electronic_Energy_ev	-61619.76191
PM7_Dipole_Debye	3.70396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-1.203
PM7_COSMO_Area_square_ang	533.94
PM7_COSMO_Volue_cubic_ang	637.54
PM7_Electron_Affinity_ev	1.203
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-5.046
PM7_Electronigativity_ev	5.046
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	3.312791569086651
OPENEYE_Name	6-[5-fluoro-2-[[5-(4-isopropylpiperazine-1-carbonyl)-2-pyridyl]amino]pyrimidin-4-yl]-1-isopropyl-3,4-dihydroquinolin-2-one
SMILES	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CCN(CC5)C(C)C)F)CCC(=O)N2C(C)C
Canonical_SMILES	CC(N1CCN(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)/f/h33H
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)
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:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.4423,4.7523,0;2.6039,-.5053,0;3.4805,-.0073,0;-5.1729,4.76,0;-4.2968,6.2573,0;-6.0404,5.2677,0;-5.1643,6.765,0;3.6176,3.2596,0;1.6176,3.2654,0;-8.4139,7.6615,0;-7.0457,8.0195,0;2.6176,3.2625,0;-7.5508,7.1564,0;-4.3355,1.4985,0;-2.6047,-1.5089,0;-1.7307,-.0001,0;2.6125,1.5125,0;-4.3054,5.2574,0;-6.0404,6.2726,0;-3.4657,-.0027,0;4.3535,1.4968,0;-2.5733,5.2473,0;.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;-4.853,4.3757,0;-5.4962,4.3786,0;-4.1226,6.726,0;-3.805,6.1667,0;-6.2132,4.7985,0;-6.5326,5.3554,0;-5.4819,7.1511,0;-4.8399,7.1455,0;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;-8.6664,7.2299,0;-8.1614,8.093,0;-8.8454,7.914,0;-7.4773,8.272,0;-6.6142,7.767,0;-6.7932,8.4511,0;2.6191,3.7625,0;-7.8033,6.7249,0;-3.899,-.2521,0;
Duplicates	CHEMBL5191504_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191504_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191504_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191504_p0.sdf