CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193836 (2536389)

Formula C₃₅H₃₃FN₈O₃

MW 632.7

InChIKey NYBJZNNMOLQLJD-MIGJMIKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.8

logP 6.1837

PSA 141.24

MR 183.367

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.00155

PM7_Total_Energy_ev -7584.80221

PM7_Electronic_Energy_ev -71924.39181

PM7_Dipole_Debye 5.11253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.247

PM7_LUMO_Energy_ev -1.564

PM7_COSMO_Area_square_ang 633.89

PM7_COSMO_Volue_cubic_ang 735.59

PM7_Electron_Affinity_ev 1.564

PM7_Ionization_Energy_ev 8.247

PM7_Energy_Gap_ev 6.683

PM7_Global_Hardness_ev 3.3415

PM7_Global_Softness_ev 0.2992667963489451

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -0.835375

PM7_Electrophilicity_ev 3.6007676567409845

OPENEYE_Name ~{N}-[3-[[2-[3-[[1-(2-fluoroacetyl)-4-piperidyl]amino]anilino]pyrimidin-5-yl]carbamoyl]-4-methyl-phenyl]isoquinoline-6-carboxamide

SMILES c1cc(cc(c1)NC2CCN(CC2)C(=O)CF)Nc3ncc(cn3)NC(=O)c4cc(ccc4C)NC(=O)c5ccc6cnccc6c5

Canonical_SMILES FCC(=O)N1CCC(CC1)Nc1cccc(c1)Nc1ncc(cn1)NC(=O)c1cc(ccc1C)NC(=O)c1ccc2c(c1)ccnc2

InChI 1/C35H33FN8O3/c1-22-5-8-29(41-33(46)24-6-7-25-19-37-12-9-23(25)15-24)17-31(22)34(47)42-30-20-38-35(39-21-30)43-28-4-2-3-27(16-28)40-26-10-13-44(14-11-26)32(45)18-36/h2-9,12,15-17,19-21,26,40H,10-11,13-14,18H2,1H3,(H,41,46)(H,42,47)(H,38,39,43)/f/h41-43H

InChI_3D 1S/C35H33FN8O3/c1-22-5-8-29(41-33(46)24-6-7-25-19-37-12-9-23(25)15-24)17-31(22)34(47)42-30-20-38-35(39-21-30)43-28-4-2-3-27(16-28)40-26-10-13-44(14-11-26)32(45)18-36/h2-9,12,15-17,19-21,26,40H,10-11,13-14,18H2,1H3,(H,41,46)(H,42,47)(H,38,39,43)

AuxInfo 1/1/N:34,1,6,5,4,3,2,7,8,29,30,12,31,32,9,11,10,35,13,14,15,20,17,18,16,33,23,22,21,24,19,28,26,27,25,47,36,37,38,43,41,42,40,39,46,44,45/E:(10,11)(13,14)(20,21)(38,39)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;;;;;d8;;;;s2s13;s8s9d16;s3d9;s10;s4d19;s7d10;s5d11;d6s11;d14s15;;s18;s19;;;;s29;s30;s29s30;s20;s28;s12d13;s14d25;d15s25;s28s31s32;s22s25;s21s26;s24s27;s23s33;d26;d27;d28;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s34;s34;s35;s35;s40;s41;s42;s43;/rC:-3.4811,-11.0129,0;.8707,1.5185,0;0,1.0089,0;-3.4731,-2.0103,0;-2.6151,-10.5128,0;-4.3502,-10.5078,0;-2.6033,-1.5064,0;2.6039,-.5053,0;.8707,-.4993,0;-1.7336,-3.0077,0;-3.4785,-9.0077,0;3.4805,-.0073,0;2.6125,1.5125,0;-.8675,-6.5153,0;-2.6026,-6.5127,0;1.7414,1.0089,0;1.7371,0,0;;-2.6034,-3.5115,0;-3.4687,-3.0103,0;-1.7291,-2.0025,0;-2.6094,-9.5128,0;-4.3533,-9.5027,0;-1.7373,-6.0115,0;-1.737,-8.0165,0;-.8653,-.5013,0;-2.6033,-4.5115,0;-9.6997,-9.3428,0;-7.378,-10.6378,0;-7.0735,-8.9297,0;-8.3676,-10.4614,0;-8.0631,-8.7533,0;-6.736,-9.871,0;-4.983,-3.8875,0;-10.0399,-8.4025,0;3.4848,1.0014,0;-.8631,-7.5202,0;-2.6068,-7.5127,0;-8.7152,-9.5183,0;-1.7413,-9.0165,0;-.8638,-1.5013,0;-1.7373,-5.0115,0;-5.218,-9.0003,0;-1.732,-.0025,0;-3.4694,-5.0116,0;-10.3439,-10.1077,0;-10.3802,-7.4622,0;-3.4818,-11.5129,0;.8707,2.0185,0;-.4338,1.2576,0;-3.9068,-1.7615,0;-2.1828,-10.764,0;-4.7832,-10.7579,0;-2.6055,-1.0064,0;2.6011,-1.0053,0;.8712,-.9993,0;-1.3009,-3.2583,0;-3.4756,-8.5077,0;3.9121,-.2597,0;2.614,2.0125,0;-.4349,-6.2646,0;-3.0353,-6.2622,0;-6.9449,-10.8877,0;-7.5494,-11.1075,0;-7.0721,-8.4297,0;-6.5808,-8.8447,0;-8.3675,-10.9614,0;-8.8598,-10.5493,0;-8.4947,-8.5008,0;-7.8903,-8.2841,0;-6.4149,-10.2543,0;-4.7323,-4.3202,0;-5.2336,-3.4549,0;-5.4156,-4.1381,0;-9.5698,-8.2323,0;-10.5101,-8.5726,0;-1.3093,-9.2683,0;-.4304,-1.7506,0;-1.3043,-4.7615,0;-5.2166,-8.5003,0;

Duplicates CHEMBL5193836

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193836.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193836.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193836.sdf

Formula	C₃₅H₃₃FN₈O₃
MW	632.7
InChIKey	NYBJZNNMOLQLJD-MIGJMIKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.8
logP	6.1837
PSA	141.24
MR	183.367
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.00155
PM7_Total_Energy_ev	-7584.80221
PM7_Electronic_Energy_ev	-71924.39181
PM7_Dipole_Debye	5.11253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.247
PM7_LUMO_Energy_ev	-1.564
PM7_COSMO_Area_square_ang	633.89
PM7_COSMO_Volue_cubic_ang	735.59
PM7_Electron_Affinity_ev	1.564
PM7_Ionization_Energy_ev	8.247
PM7_Energy_Gap_ev	6.683
PM7_Global_Hardness_ev	3.3415
PM7_Global_Softness_ev	0.2992667963489451
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-0.835375
PM7_Electrophilicity_ev	3.6007676567409845
OPENEYE_Name	~{N}-[3-[[2-[3-[[1-(2-fluoroacetyl)-4-piperidyl]amino]anilino]pyrimidin-5-yl]carbamoyl]-4-methyl-phenyl]isoquinoline-6-carboxamide
SMILES	c1cc(cc(c1)NC2CCN(CC2)C(=O)CF)Nc3ncc(cn3)NC(=O)c4cc(ccc4C)NC(=O)c5ccc6cnccc6c5
Canonical_SMILES	FCC(=O)N1CCC(CC1)Nc1cccc(c1)Nc1ncc(cn1)NC(=O)c1cc(ccc1C)NC(=O)c1ccc2c(c1)ccnc2
InChI	1/C35H33FN8O3/c1-22-5-8-29(41-33(46)24-6-7-25-19-37-12-9-23(25)15-24)17-31(22)34(47)42-30-20-38-35(39-21-30)43-28-4-2-3-27(16-28)40-26-10-13-44(14-11-26)32(45)18-36/h2-9,12,15-17,19-21,26,40H,10-11,13-14,18H2,1H3,(H,41,46)(H,42,47)(H,38,39,43)/f/h41-43H
InChI_3D	1S/C35H33FN8O3/c1-22-5-8-29(41-33(46)24-6-7-25-19-37-12-9-23(25)15-24)17-31(22)34(47)42-30-20-38-35(39-21-30)43-28-4-2-3-27(16-28)40-26-10-13-44(14-11-26)32(45)18-36/h2-9,12,15-17,19-21,26,40H,10-11,13-14,18H2,1H3,(H,41,46)(H,42,47)(H,38,39,43)
AuxInfo	1/1/N:34,1,6,5,4,3,2,7,8,29,30,12,31,32,9,11,10,35,13,14,15,20,17,18,16,33,23,22,21,24,19,28,26,27,25,47,36,37,38,43,41,42,40,39,46,44,45/E:(10,11)(13,14)(20,21)(38,39)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;;;;;d8;;;;s2s13;s8s9d16;s3d9;s10;s4d19;s7d10;s5d11;d6s11;d14s15;;s18;s19;;;;s29;s30;s29s30;s20;s28;s12d13;s14d25;d15s25;s28s31s32;s22s25;s21s26;s24s27;s23s33;d26;d27;d28;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s34;s34;s35;s35;s40;s41;s42;s43;/rC:-3.4811,-11.0129,0;.8707,1.5185,0;0,1.0089,0;-3.4731,-2.0103,0;-2.6151,-10.5128,0;-4.3502,-10.5078,0;-2.6033,-1.5064,0;2.6039,-.5053,0;.8707,-.4993,0;-1.7336,-3.0077,0;-3.4785,-9.0077,0;3.4805,-.0073,0;2.6125,1.5125,0;-.8675,-6.5153,0;-2.6026,-6.5127,0;1.7414,1.0089,0;1.7371,0,0;;-2.6034,-3.5115,0;-3.4687,-3.0103,0;-1.7291,-2.0025,0;-2.6094,-9.5128,0;-4.3533,-9.5027,0;-1.7373,-6.0115,0;-1.737,-8.0165,0;-.8653,-.5013,0;-2.6033,-4.5115,0;-9.6997,-9.3428,0;-7.378,-10.6378,0;-7.0735,-8.9297,0;-8.3676,-10.4614,0;-8.0631,-8.7533,0;-6.736,-9.871,0;-4.983,-3.8875,0;-10.0399,-8.4025,0;3.4848,1.0014,0;-.8631,-7.5202,0;-2.6068,-7.5127,0;-8.7152,-9.5183,0;-1.7413,-9.0165,0;-.8638,-1.5013,0;-1.7373,-5.0115,0;-5.218,-9.0003,0;-1.732,-.0025,0;-3.4694,-5.0116,0;-10.3439,-10.1077,0;-10.3802,-7.4622,0;-3.4818,-11.5129,0;.8707,2.0185,0;-.4338,1.2576,0;-3.9068,-1.7615,0;-2.1828,-10.764,0;-4.7832,-10.7579,0;-2.6055,-1.0064,0;2.6011,-1.0053,0;.8712,-.9993,0;-1.3009,-3.2583,0;-3.4756,-8.5077,0;3.9121,-.2597,0;2.614,2.0125,0;-.4349,-6.2646,0;-3.0353,-6.2622,0;-6.9449,-10.8877,0;-7.5494,-11.1075,0;-7.0721,-8.4297,0;-6.5808,-8.8447,0;-8.3675,-10.9614,0;-8.8598,-10.5493,0;-8.4947,-8.5008,0;-7.8903,-8.2841,0;-6.4149,-10.2543,0;-4.7323,-4.3202,0;-5.2336,-3.4549,0;-5.4156,-4.1381,0;-9.5698,-8.2323,0;-10.5101,-8.5726,0;-1.3093,-9.2683,0;-.4304,-1.7506,0;-1.3043,-4.7615,0;-5.2166,-8.5003,0;
Duplicates	CHEMBL5193836
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193836.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193836.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193836.sdf