CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196734_p0 (2539556)

Formula C₂₉H₃₂ClFN₈O

MW 563.08

InChIKey HKNSISVRNYUYFR-BJNWTTHINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.2

logP 4.6285

PSA 93.28

MR 168.197

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.64937

PM7_Total_Energy_ev -6509.20175

PM7_Electronic_Energy_ev -64798.65371

PM7_Dipole_Debye 4.48431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -1.316

PM7_COSMO_Area_square_ang 541.54

PM7_COSMO_Volue_cubic_ang 658.01

PM7_Electron_Affinity_ev 1.316

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -4.9895

PM7_Electronigativity_ev 4.9895

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 3.3884728800871105

OPENEYE_Name 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1~{H}-indazol-4-yl)-2-[(1-methyl-4-piperidyl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

SMILES c1cc2c(cn[nH]2)c(c1C)c3c(c4c(cc3Cl)c(nc(n4)NC5CCN(CC5)C)N6CCN(CC6)C(=O)C=C)F

Canonical_SMILES C=CC(=O)N1CCN(CC1)c1nc(NC2CCN(CC2)C)nc2c1cc(Cl)c(c2F)c1c(C)ccc2c1cn[nH]2

InChI 1/C29H32ClFN8O/c1-4-23(40)38-11-13-39(14-12-38)28-19-15-21(30)25(24-17(2)5-6-22-20(24)16-32-36-22)26(31)27(19)34-29(35-28)33-18-7-9-37(3)10-8-18/h4-6,15-16,18H,1,7-14H2,2-3H3,(H,32,36)(H,33,34,35)/f/h33,36H

InChI_3D 1S/C29H32ClFN8O/c1-4-23(40)38-11-13-39(14-12-38)28-19-15-21(30)25(24-17(2)5-6-22-20(24)16-32-36-22)26(31)27(19)34-29(35-28)33-18-7-9-37(3)10-8-18/h4-6,15-16,18H,1,7-14H2,2-3H3,(H,32,36)(H,33,34,35)

AuxInfo 1/1/N:16,28,29,17,1,2,19,20,21,22,25,26,23,24,3,4,9,27,5,6,13,11,18,7,8,12,10,14,15,40,39,30,37,31,32,33,36,35,34,38/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s6;s7;s1d7;s5;s2d6;s8d10;s3d8;s5;;;d16;s17;;;s19;s20;;;s23;s24;s19s20;s9;;d4;s10d15;d14s15;s11s30;s14s23s24;s18s25s26;s21s22s29;s15s27;d18;s12;s13;s1;s2;s3;s4;s16;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s33;s37;/rC:-3.2543,1.8702,0;-3.2637,2.8758,0;.8679,-.4977,0;-.7715,3.5526,0;1.7371,0,0;-1.5177,2.8762,0;-1.5181,1.8761,0;0,1.0056,0;-2.3815,1.3704,0;1.7358,1.0056,0;-2.3916,3.3767,0;.8679,1.5135,0;;2.6038,-.4989,0;3.4735,1.0079,0;3.4694,-6.7592,0;3.4694,-5.7592,0;2.6034,-5.2591,0;3.9929,4.1965,0;5.3234,3.0829,0;4.638,4.9673,0;5.9685,3.8538,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;4.3388,3.2582,0;-2.3766,.3704,0;6.2709,5.5667,0;-1.1844,4.4713,0;2.6012,1.5123,0;3.4748,.0023,0;-2.1855,4.3624,0;2.6037,-2.2489,0;2.6035,-4.2591,0;5.6291,4.7999,0;4.3394,1.5082,0;1.7374,-5.759,0;.8679,2.5135,0;-.8653,-.5013,0;-3.6857,1.6174,0;-3.6976,3.1243,0;.8677,-.9977,0;-.2821,3.4503,0;3.9023,-7.0092,0;3.0363,-7.0091,0;3.9025,-5.5092,0;3.5607,3.9451,0;3.6706,4.5788,0;5.7565,2.8331,0;5.1521,2.6132,0;4.2042,5.2159,0;4.8066,5.438,0;6.4022,4.1026,0;6.2897,3.4705,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;3.8466,3.1702,0;-1.8766,.3728,0;-2.8766,.3679,0;-2.3742,-.1296,0;5.8875,5.8876,0;6.6544,5.2458,0;6.5918,5.9502,0;-2.5213,4.7328,0;4.7725,1.2583,0;

Duplicates CHEMBL5196734_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196734_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196734_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196734_p0.sdf

Formula	C₂₉H₃₂ClFN₈O
MW	563.08
InChIKey	HKNSISVRNYUYFR-BJNWTTHINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.2
logP	4.6285
PSA	93.28
MR	168.197
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.64937
PM7_Total_Energy_ev	-6509.20175
PM7_Electronic_Energy_ev	-64798.65371
PM7_Dipole_Debye	4.48431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-1.316
PM7_COSMO_Area_square_ang	541.54
PM7_COSMO_Volue_cubic_ang	658.01
PM7_Electron_Affinity_ev	1.316
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-4.9895
PM7_Electronigativity_ev	4.9895
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	3.3884728800871105
OPENEYE_Name	1-[4-[6-chloro-8-fluoro-7-(5-methyl-1~{H}-indazol-4-yl)-2-[(1-methyl-4-piperidyl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILES	c1cc2c(cn[nH]2)c(c1C)c3c(c4c(cc3Cl)c(nc(n4)NC5CCN(CC5)C)N6CCN(CC6)C(=O)C=C)F
Canonical_SMILES	C=CC(=O)N1CCN(CC1)c1nc(NC2CCN(CC2)C)nc2c1cc(Cl)c(c2F)c1c(C)ccc2c1cn[nH]2
InChI	1/C29H32ClFN8O/c1-4-23(40)38-11-13-39(14-12-38)28-19-15-21(30)25(24-17(2)5-6-22-20(24)16-32-36-22)26(31)27(19)34-29(35-28)33-18-7-9-37(3)10-8-18/h4-6,15-16,18H,1,7-14H2,2-3H3,(H,32,36)(H,33,34,35)/f/h33,36H
InChI_3D	1S/C29H32ClFN8O/c1-4-23(40)38-11-13-39(14-12-38)28-19-15-21(30)25(24-17(2)5-6-22-20(24)16-32-36-22)26(31)27(19)34-29(35-28)33-18-7-9-37(3)10-8-18/h4-6,15-16,18H,1,7-14H2,2-3H3,(H,32,36)(H,33,34,35)
AuxInfo	1/1/N:16,28,29,17,1,2,19,20,21,22,25,26,23,24,3,4,9,27,5,6,13,11,18,7,8,12,10,14,15,40,39,30,37,31,32,33,36,35,34,38/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s6;s7;s1d7;s5;s2d6;s8d10;s3d8;s5;;;d16;s17;;;s19;s20;;;s23;s24;s19s20;s9;;d4;s10d15;d14s15;s11s30;s14s23s24;s18s25s26;s21s22s29;s15s27;d18;s12;s13;s1;s2;s3;s4;s16;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s33;s37;/rC:-3.2543,1.8702,0;-3.2637,2.8758,0;.8679,-.4977,0;-.7715,3.5526,0;1.7371,0,0;-1.5177,2.8762,0;-1.5181,1.8761,0;0,1.0056,0;-2.3815,1.3704,0;1.7358,1.0056,0;-2.3916,3.3767,0;.8679,1.5135,0;;2.6038,-.4989,0;3.4735,1.0079,0;3.4694,-6.7592,0;3.4694,-5.7592,0;2.6034,-5.2591,0;3.9929,4.1965,0;5.3234,3.0829,0;4.638,4.9673,0;5.9685,3.8538,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;4.3388,3.2582,0;-2.3766,.3704,0;6.2709,5.5667,0;-1.1844,4.4713,0;2.6012,1.5123,0;3.4748,.0023,0;-2.1855,4.3624,0;2.6037,-2.2489,0;2.6035,-4.2591,0;5.6291,4.7999,0;4.3394,1.5082,0;1.7374,-5.759,0;.8679,2.5135,0;-.8653,-.5013,0;-3.6857,1.6174,0;-3.6976,3.1243,0;.8677,-.9977,0;-.2821,3.4503,0;3.9023,-7.0092,0;3.0363,-7.0091,0;3.9025,-5.5092,0;3.5607,3.9451,0;3.6706,4.5788,0;5.7565,2.8331,0;5.1521,2.6132,0;4.2042,5.2159,0;4.8066,5.438,0;6.4022,4.1026,0;6.2897,3.4705,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;3.8466,3.1702,0;-1.8766,.3728,0;-2.8766,.3679,0;-2.3742,-.1296,0;5.8875,5.8876,0;6.6544,5.2458,0;6.5918,5.9502,0;-2.5213,4.7328,0;4.7725,1.2583,0;
Duplicates	CHEMBL5196734_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196734_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196734_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196734_p0.sdf