CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193930 (2536489)

Formula C₃₂H₃₄FN₅O₂

MW 539.65

InChIKey VIXGYUYDHVULPU-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.73

logP 6.2123

PSA 90.98

MR 159.074

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.66828

PM7_Total_Energy_ev -6376.26679

PM7_Electronic_Energy_ev -66582.4197

PM7_Dipole_Debye 3.17841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 485.29

PM7_COSMO_Volue_cubic_ang 675.94

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 3.1416961454013173

OPENEYE_Name 4-~{tert}-butyl-~{N}-[[2-fluoro-4-[5-(1-prop-2-enoyl-4-piperidyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide

SMILES c1cc(c(cc1c2c3c(c[nH]c3ncn2)C4CCN(CC4)C(=O)C=C)F)CNC(=O)c5ccc(cc5)C(C)(C)C

Canonical_SMILES C=CC(=O)N1CCC(CC1)c1c[nH]c2c1c(ncn2)c1ccc(c(c1)F)CNC(=O)c1ccc(cc1)C(C)(C)C

InChI 1/C32H34FN5O2/c1-5-27(39)38-14-12-20(13-15-38)25-18-34-30-28(25)29(36-19-37-30)22-6-7-23(26(33)16-22)17-35-31(40)21-8-10-24(11-9-21)32(2,3)4/h5-11,16,18-20H,1,12-15,17H2,2-4H3,(H,35,40)(H,34,36,37)/f/h34-35H

InChI_3D 1S/C32H34FN5O2/c1-5-27(39)38-14-12-20(13-15-38)25-18-34-30-28(25)29(36-19-37-30)22-6-7-23(26(33)16-22)17-35-31(40)21-8-10-24(11-9-21)32(2,3)4/h5-11,16,18-20H,1,12-15,17H2,2-4H3,(H,35,40)(H,34,36,37)

AuxInfo 1/1/N:19,28,29,30,20,1,4,2,3,5,6,23,24,25,26,7,31,8,9,27,12,11,15,14,13,16,22,10,17,18,21,32,40,35,37,33,34,36,39,38/E:(2,3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s1d7;s2d3;d8s10;s5d6;s4;s7d15;d10s11;s10;;d19;s12;s20;;;s23;s24;s13s23s24;;;;s15;s14s28s29s30;d9s17;s9d18;s8s18;s22s25s26;s21s31;d21;d22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s35;s37;/rC:-.9605,2.4482,0;-4.8081,7.4487,0;-4.8157,5.7138,0;-.9561,3.4482,0;-5.8132,7.4532,0;-5.8209,5.7182,0;-2.6956,2.4508,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.9469,0;-4.3144,6.5791,0;;-6.3248,6.5879,0;-1.8259,3.9521,0;-2.7001,3.4559,0;-1.8258,.1969,0;-.9578,-1.3181,0;3.904,4.792,0;3.0565,4.2613,0;-3.3144,6.5747,0;3.0923,3.262,0;.5021,2.6636,0;1.4229,1.1931,0;1.3541,3.1971,0;2.2748,1.7266,0;.5408,1.6643,0;-7.3203,7.5923,0;-7.3292,5.5923,0;-8.3247,6.5967,0;-1.8182,5.702,0;-7.3248,6.5923,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;2.2448,2.7313,0;-2.8182,5.7064,0;-2.8106,7.4385,0;3.9757,2.7933,0;-3.5654,3.9572,0;-.5278,2.1975,0;-4.5555,7.8803,0;-4.567,5.28,0;-.5224,3.6969,0;-6.0601,7.888,0;-6.0715,5.2855,0;-3.1282,2.2001,0;1.092,-.8146,0;-3.1265,-1.5674,0;3.8861,5.2917,0;4.3457,4.5577,0;2.6148,4.4957,0;.0133,2.5583,0;.3139,3.1268,0;1.7574,.8215,0;1.1147,.7994,0;1.0184,3.5677,0;1.66,3.5926,0;2.7642,1.8291,0;2.4617,1.2628,0;.0456,1.733,0;-6.8204,7.5901,0;-7.8203,7.5945,0;-7.3181,8.0923,0;-7.8291,5.5945,0;-6.8292,5.5901,0;-7.3314,5.0923,0;-8.3269,6.0967,0;-8.3225,7.0967,0;-8.8247,6.5989,0;-1.816,6.202,0;-1.3182,5.6998,0;.1545,-2.1049,0;-3.0701,5.2745,0;

Duplicates CHEMBL5193930

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193930.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193930.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193930.sdf

Formula	C₃₂H₃₄FN₅O₂
MW	539.65
InChIKey	VIXGYUYDHVULPU-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.73
logP	6.2123
PSA	90.98
MR	159.074
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.66828
PM7_Total_Energy_ev	-6376.26679
PM7_Electronic_Energy_ev	-66582.4197
PM7_Dipole_Debye	3.17841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	485.29
PM7_COSMO_Volue_cubic_ang	675.94
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	3.1416961454013173
OPENEYE_Name	4-~{tert}-butyl-~{N}-[[2-fluoro-4-[5-(1-prop-2-enoyl-4-piperidyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
SMILES	c1cc(c(cc1c2c3c(c[nH]c3ncn2)C4CCN(CC4)C(=O)C=C)F)CNC(=O)c5ccc(cc5)C(C)(C)C
Canonical_SMILES	C=CC(=O)N1CCC(CC1)c1c[nH]c2c1c(ncn2)c1ccc(c(c1)F)CNC(=O)c1ccc(cc1)C(C)(C)C
InChI	1/C32H34FN5O2/c1-5-27(39)38-14-12-20(13-15-38)25-18-34-30-28(25)29(36-19-37-30)22-6-7-23(26(33)16-22)17-35-31(40)21-8-10-24(11-9-21)32(2,3)4/h5-11,16,18-20H,1,12-15,17H2,2-4H3,(H,35,40)(H,34,36,37)/f/h34-35H
InChI_3D	1S/C32H34FN5O2/c1-5-27(39)38-14-12-20(13-15-38)25-18-34-30-28(25)29(36-19-37-30)22-6-7-23(26(33)16-22)17-35-31(40)21-8-10-24(11-9-21)32(2,3)4/h5-11,16,18-20H,1,12-15,17H2,2-4H3,(H,35,40)(H,34,36,37)
AuxInfo	1/1/N:19,28,29,30,20,1,4,2,3,5,6,23,24,25,26,7,31,8,9,27,12,11,15,14,13,16,22,10,17,18,21,32,40,35,37,33,34,36,39,38/E:(2,3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s1d7;s2d3;d8s10;s5d6;s4;s7d15;d10s11;s10;;d19;s12;s20;;;s23;s24;s13s23s24;;;;s15;s14s28s29s30;d9s17;s9d18;s8s18;s22s25s26;s21s31;d21;d22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s35;s37;/rC:-.9605,2.4482,0;-4.8081,7.4487,0;-4.8157,5.7138,0;-.9561,3.4482,0;-5.8132,7.4532,0;-5.8209,5.7182,0;-2.6956,2.4508,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.9469,0;-4.3144,6.5791,0;;-6.3248,6.5879,0;-1.8259,3.9521,0;-2.7001,3.4559,0;-1.8258,.1969,0;-.9578,-1.3181,0;3.904,4.792,0;3.0565,4.2613,0;-3.3144,6.5747,0;3.0923,3.262,0;.5021,2.6636,0;1.4229,1.1931,0;1.3541,3.1971,0;2.2748,1.7266,0;.5408,1.6643,0;-7.3203,7.5923,0;-7.3292,5.5923,0;-8.3247,6.5967,0;-1.8182,5.702,0;-7.3248,6.5923,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;2.2448,2.7313,0;-2.8182,5.7064,0;-2.8106,7.4385,0;3.9757,2.7933,0;-3.5654,3.9572,0;-.5278,2.1975,0;-4.5555,7.8803,0;-4.567,5.28,0;-.5224,3.6969,0;-6.0601,7.888,0;-6.0715,5.2855,0;-3.1282,2.2001,0;1.092,-.8146,0;-3.1265,-1.5674,0;3.8861,5.2917,0;4.3457,4.5577,0;2.6148,4.4957,0;.0133,2.5583,0;.3139,3.1268,0;1.7574,.8215,0;1.1147,.7994,0;1.0184,3.5677,0;1.66,3.5926,0;2.7642,1.8291,0;2.4617,1.2628,0;.0456,1.733,0;-6.8204,7.5901,0;-7.8203,7.5945,0;-7.3181,8.0923,0;-7.8291,5.5945,0;-6.8292,5.5901,0;-7.3314,5.0923,0;-8.3269,6.0967,0;-8.3225,7.0967,0;-8.8247,6.5989,0;-1.816,6.202,0;-1.3182,5.6998,0;.1545,-2.1049,0;-3.0701,5.2745,0;
Duplicates	CHEMBL5193930
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193930.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193930.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193930.sdf