CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194451_p7 (2537062)

Formula C₂₅H₂₇FN₇O₂

MW 476.53

InChIKey PZNJKWXGJKXLOU-DHSWXBTHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 2.9767

PSA 104.55

MR 141.228

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.82189

PM7_Total_Energy_ev -5787.35365

PM7_Electronic_Energy_ev -50985.6226

PM7_Dipole_Debye 32.0672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.12

PM7_LUMO_Energy_ev -4.106

PM7_COSMO_Area_square_ang 479.88

PM7_COSMO_Volue_cubic_ang 551.43

PM7_Electron_Affinity_ev 4.106

PM7_Ionization_Energy_ev 11.12

PM7_Energy_Gap_ev 7.014

PM7_Global_Hardness_ev 3.507

PM7_Global_Softness_ev 0.285143997718848

PM7_Chemical_Potential_ev -7.613

PM7_Electronigativity_ev 7.613

PM7_Back_Donation_Energy_ev -0.87675

PM7_Electrophilicity_ev 8.26315497576276

OPENEYE_Name 6-[2-[[5-(4-ethylpiperazin-4-ium-1-carbonyl)-2-pyridyl]amino]-5-fluoro-pyrimidin-4-yl]-3,4-dihydro-2~{H}-isoquinolin-1-one

SMILES c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CC[NH+](CC5)CC)F)CCNC2=O

Canonical_SMILES CC[NH+]1CCN(CC1)C(=O)c1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)CCNC2=O)F

InChI 1/C25H26FN7O2/c1-2-32-9-11-33(12-10-32)24(35)18-4-6-21(28-14-18)30-25-29-15-20(26)22(31-25)17-3-5-19-16(13-17)7-8-27-23(19)34/h3-6,13-15H,2,7-12H2,1H3,(H,27,34)(H,28,29,30,31)/p+1/fC25H27FN7O2/h27,30,32H/q+1

InChI_3D 1S/C25H26FN7O2/c1-2-32-9-11-33(12-10-32)24(35)18-4-6-21(28-14-18)30-25-29-15-20(26)22(31-25)17-3-5-19-16(13-17)7-8-27-23(19)34/h3-6,13-15H,2,7-12H2,1H3,(H,27,34)(H,28,29,30,31)/p+1

AuxInfo 1/1/N:24,25,1,3,2,4,18,19,22,23,20,21,5,6,7,11,8,10,9,12,14,13,16,17,15,35,29,26,27,32,28,31,30,33,34/E:(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1d5;s2;s3d6;s5d9;d7;s8s12;s4;;s9;s10;s11;s18;;;s20;s21;;s24;s6d14;s7d15;d13s15;s16s19;s17s20s21;s22s23s25;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;s29;s32;s31;/rC:0,1.0089,0;.8707,1.5185,0;-2.5901,2.4961,0;-2.5915,1.496,0;.8707,-.4993,0;-4.3252,2.5036,0;-1.7308,-2.0051,0;;1.7414,1.0089,0;-3.4525,3.0024,0;1.7371,0,0;-.8611,-1.5013,0;-.8653,-.5013,0;-3.4643,.9973,0;-2.6004,-.504,0;2.6125,1.5125,0;-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;-8.7504,5.8056,0;-7.7649,5.9754,0;-4.3355,1.4985,0;-2.6047,-1.5089,0;-1.7307,-.0001,0;3.4848,1.0014,0;-4.3054,5.2574,0;-6.0404,6.2726,0;-3.4657,-.0027,0;2.6154,2.5125,0;-2.5733,5.2473,0;.0064,-1.9988,0;-.4338,1.2576,0;.8707,2.0185,0;-2.156,2.7442,0;-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;-8.6655,5.3129,0;-8.8353,6.2984,0;-9.2432,5.7207,0;-7.8499,6.4682,0;-7.68,5.4827,0;3.9191,1.2491,0;-3.899,-.2521,0;-6.2077,6.7438,0;

Duplicates CHEMBL5194451_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194451_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194451_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194451_p7.sdf

Formula	C₂₅H₂₇FN₇O₂
MW	476.53
InChIKey	PZNJKWXGJKXLOU-DHSWXBTHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	2.9767
PSA	104.55
MR	141.228
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.82189
PM7_Total_Energy_ev	-5787.35365
PM7_Electronic_Energy_ev	-50985.6226
PM7_Dipole_Debye	32.0672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.12
PM7_LUMO_Energy_ev	-4.106
PM7_COSMO_Area_square_ang	479.88
PM7_COSMO_Volue_cubic_ang	551.43
PM7_Electron_Affinity_ev	4.106
PM7_Ionization_Energy_ev	11.12
PM7_Energy_Gap_ev	7.014
PM7_Global_Hardness_ev	3.507
PM7_Global_Softness_ev	0.285143997718848
PM7_Chemical_Potential_ev	-7.613
PM7_Electronigativity_ev	7.613
PM7_Back_Donation_Energy_ev	-0.87675
PM7_Electrophilicity_ev	8.26315497576276
OPENEYE_Name	6-[2-[[5-(4-ethylpiperazin-4-ium-1-carbonyl)-2-pyridyl]amino]-5-fluoro-pyrimidin-4-yl]-3,4-dihydro-2~{H}-isoquinolin-1-one
SMILES	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CC[NH+](CC5)CC)F)CCNC2=O
Canonical_SMILES	CC[NH+]1CCN(CC1)C(=O)c1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)CCNC2=O)F
InChI	1/C25H26FN7O2/c1-2-32-9-11-33(12-10-32)24(35)18-4-6-21(28-14-18)30-25-29-15-20(26)22(31-25)17-3-5-19-16(13-17)7-8-27-23(19)34/h3-6,13-15H,2,7-12H2,1H3,(H,27,34)(H,28,29,30,31)/p+1/fC25H27FN7O2/h27,30,32H/q+1
InChI_3D	1S/C25H26FN7O2/c1-2-32-9-11-33(12-10-32)24(35)18-4-6-21(28-14-18)30-25-29-15-20(26)22(31-25)17-3-5-19-16(13-17)7-8-27-23(19)34/h3-6,13-15H,2,7-12H2,1H3,(H,27,34)(H,28,29,30,31)/p+1
AuxInfo	1/1/N:24,25,1,3,2,4,18,19,22,23,20,21,5,6,7,11,8,10,9,12,14,13,16,17,15,35,29,26,27,32,28,31,30,33,34/E:(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1d5;s2;s3d6;s5d9;d7;s8s12;s4;;s9;s10;s11;s18;;;s20;s21;;s24;s6d14;s7d15;d13s15;s16s19;s17s20s21;s22s23s25;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;s29;s32;s31;/rC:0,1.0089,0;.8707,1.5185,0;-2.5901,2.4961,0;-2.5915,1.496,0;.8707,-.4993,0;-4.3252,2.5036,0;-1.7308,-2.0051,0;;1.7414,1.0089,0;-3.4525,3.0024,0;1.7371,0,0;-.8611,-1.5013,0;-.8653,-.5013,0;-3.4643,.9973,0;-2.6004,-.504,0;2.6125,1.5125,0;-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;-8.7504,5.8056,0;-7.7649,5.9754,0;-4.3355,1.4985,0;-2.6047,-1.5089,0;-1.7307,-.0001,0;3.4848,1.0014,0;-4.3054,5.2574,0;-6.0404,6.2726,0;-3.4657,-.0027,0;2.6154,2.5125,0;-2.5733,5.2473,0;.0064,-1.9988,0;-.4338,1.2576,0;.8707,2.0185,0;-2.156,2.7442,0;-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;-8.6655,5.3129,0;-8.8353,6.2984,0;-9.2432,5.7207,0;-7.8499,6.4682,0;-7.68,5.4827,0;3.9191,1.2491,0;-3.899,-.2521,0;-6.2077,6.7438,0;
Duplicates	CHEMBL5194451_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194451_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194451_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194451_p7.sdf