CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190132_p0 (2532308)

Formula C₂₉H₂₈N₈O₃

MW 536.59

InChIKey HGURWXVQNCHCIP-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.41

logP 4.8952

PSA 129.8

MR 156.509

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.4339

PM7_Total_Energy_ev -6312.0072

PM7_Electronic_Energy_ev -57415.40698

PM7_Dipole_Debye 10.2182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -1.449

PM7_COSMO_Area_square_ang 549.44

PM7_COSMO_Volue_cubic_ang 620.94

PM7_Electron_Affinity_ev 1.449

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 7.155

PM7_Global_Hardness_ev 3.5775

PM7_Global_Softness_ev 0.27952480782669464

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -0.894375

PM7_Electrophilicity_ev 3.5311952830188678

OPENEYE_Name (~{E})-~{N}-[7-hydroxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxy-anilino)quinazolin-6-yl]-3-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]prop-2-enamide

SMILES c1cc(c(cc1Nc2c3cc(c(cc3ncn2)O)NC(=O)C=CC4CCCN4C)C)Oc5cn6c(ccn6)nc5

Canonical_SMILES O=C(Nc1cc2c(ncnc2cc1O)Nc1ccc(c(c1)C)Oc1cnc2n(c1)ncc2)/C=C/[C@H]1CCCN1C

InChI 1/C29H28N8O3/c1-18-12-19(5-7-26(18)40-21-15-30-27-9-10-33-37(27)16-21)34-29-22-13-24(25(38)14-23(22)31-17-32-29)35-28(39)8-6-20-4-3-11-36(20)2/h5-10,12-17,20,38H,3-4,11H2,1-2H3,(H,35,39)(H,31,32,34)/f/h34-35H

InChI_3D 1S/C29H28N8O3/c1-18-12-19(5-7-26(18)40-21-15-30-27-9-10-33-37(27)16-21)34-29-22-13-24(25(38)14-23(22)31-17-32-29)35-28(39)8-6-20-4-3-11-36(20)2/h5-10,12-17,20,38H,3-4,11H2,1-2H3,(H,35,39)(H,31,32,34)/b8-6+/t20-/m1/s1

AuxInfo 1/1/N:28,29,24,25,1,22,2,21,3,7,26,5,4,6,19,18,8,10,12,27,20,9,11,13,15,14,17,23,16,33,31,32,30,36,37,35,34,39,38,40/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;;d4;s5;d6s9;s1d5;s4;s2d10;s6d13;s9;d3;;;d18s19;;w21;s21;;s24;s24;s22s25;s10;;d7;d8s11;s8d16;s17d19;s17s18s30;s26s27s29;s12s16;s13s23;d23;s15;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s21;s22;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s36;s37;s39;/rC:3.4667,-2.999,0;4.3372,-3.5017,0;6.5294,-7.8721,0;.8679,-.4977,0;4.3343,-1.4965,0;.8679,1.5135,0;5.5281,-7.9802,0;3.4735,1.0079,0;1.7371,0,0;5.2048,-1.9992,0;1.7358,1.0056,0;3.4697,-1.999,0;;5.2107,-3.0043,0;0,1.0056,0;2.6038,-.4989,0;6.736,-6.8864,0;5.8537,-5.3796,0;7.5986,-5.3798,0;6.7261,-4.8794,0;-2.5973,-.5038,0;-3.4641,-.0051,0;-1.732,-.0025,0;-6.5912,-1.054,0;-5.7226,-1.5526,0;-6.3832,-.0759,0;-4.9784,-.8823,0;6.0694,-1.4967,0;-4.8924,.9026,0;5.116,-7.0614,0;2.6012,1.5123,0;3.4748,.0023,0;7.5986,-6.3805,0;5.8624,-6.3853,0;-5.3889,.0346,0;2.6037,-1.4989,0;-.8653,-.5013,0;-1.7335,.9975,0;-.8675,1.5031,0;6.7262,-3.8794,0;3.0333,-3.2483,0;4.3357,-4.0017,0;6.8651,-8.2427,0;.8677,-.9977,0;4.3337,-.9965,0;.8679,2.0135,0;5.2793,-8.4139,0;3.9064,1.258,0;5.4199,-5.1309,0;8.0312,-5.1292,0;-2.5966,-1.0038,0;-3.4648,.4949,0;-6.7938,-1.5111,0;-7.0668,-.8999,0;-5.3507,-1.8868,0;-6.0158,-1.9576,0;-6.8806,-.0246,0;-6.3852,.4241,0;-4.6841,-1.2866,0;5.8182,-1.0644,0;6.3207,-1.929,0;6.5017,-1.2454,0;-5.3265,1.1509,0;-4.6442,1.3366,0;-4.4584,.6544,0;2.1707,-1.7489,0;-.8646,-1.0013,0;-.869,2.0031,0;

Duplicates CHEMBL5190132_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190132_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190132_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190132_p0.sdf

Formula	C₂₉H₂₈N₈O₃
MW	536.59
InChIKey	HGURWXVQNCHCIP-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.41
logP	4.8952
PSA	129.8
MR	156.509
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.4339
PM7_Total_Energy_ev	-6312.0072
PM7_Electronic_Energy_ev	-57415.40698
PM7_Dipole_Debye	10.2182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-1.449
PM7_COSMO_Area_square_ang	549.44
PM7_COSMO_Volue_cubic_ang	620.94
PM7_Electron_Affinity_ev	1.449
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	7.155
PM7_Global_Hardness_ev	3.5775
PM7_Global_Softness_ev	0.27952480782669464
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-0.894375
PM7_Electrophilicity_ev	3.5311952830188678
OPENEYE_Name	(~{E})-~{N}-[7-hydroxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxy-anilino)quinazolin-6-yl]-3-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]prop-2-enamide
SMILES	c1cc(c(cc1Nc2c3cc(c(cc3ncn2)O)NC(=O)C=CC4CCCN4C)C)Oc5cn6c(ccn6)nc5
Canonical_SMILES	O=C(Nc1cc2c(ncnc2cc1O)Nc1ccc(c(c1)C)Oc1cnc2n(c1)ncc2)/C=C/[C@H]1CCCN1C
InChI	1/C29H28N8O3/c1-18-12-19(5-7-26(18)40-21-15-30-27-9-10-33-37(27)16-21)34-29-22-13-24(25(38)14-23(22)31-17-32-29)35-28(39)8-6-20-4-3-11-36(20)2/h5-10,12-17,20,38H,3-4,11H2,1-2H3,(H,35,39)(H,31,32,34)/f/h34-35H
InChI_3D	1S/C29H28N8O3/c1-18-12-19(5-7-26(18)40-21-15-30-27-9-10-33-37(27)16-21)34-29-22-13-24(25(38)14-23(22)31-17-32-29)35-28(39)8-6-20-4-3-11-36(20)2/h5-10,12-17,20,38H,3-4,11H2,1-2H3,(H,35,39)(H,31,32,34)/b8-6+/t20-/m1/s1
AuxInfo	1/1/N:28,29,24,25,1,22,2,21,3,7,26,5,4,6,19,18,8,10,12,27,20,9,11,13,15,14,17,23,16,33,31,32,30,36,37,35,34,39,38,40/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;;d4;s5;d6s9;s1d5;s4;s2d10;s6d13;s9;d3;;;d18s19;;w21;s21;;s24;s24;s22s25;s10;;d7;d8s11;s8d16;s17d19;s17s18s30;s26s27s29;s12s16;s13s23;d23;s15;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s21;s22;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s36;s37;s39;/rC:3.4667,-2.999,0;4.3372,-3.5017,0;6.5294,-7.8721,0;.8679,-.4977,0;4.3343,-1.4965,0;.8679,1.5135,0;5.5281,-7.9802,0;3.4735,1.0079,0;1.7371,0,0;5.2048,-1.9992,0;1.7358,1.0056,0;3.4697,-1.999,0;;5.2107,-3.0043,0;0,1.0056,0;2.6038,-.4989,0;6.736,-6.8864,0;5.8537,-5.3796,0;7.5986,-5.3798,0;6.7261,-4.8794,0;-2.5973,-.5038,0;-3.4641,-.0051,0;-1.732,-.0025,0;-6.5912,-1.054,0;-5.7226,-1.5526,0;-6.3832,-.0759,0;-4.9784,-.8823,0;6.0694,-1.4967,0;-4.8924,.9026,0;5.116,-7.0614,0;2.6012,1.5123,0;3.4748,.0023,0;7.5986,-6.3805,0;5.8624,-6.3853,0;-5.3889,.0346,0;2.6037,-1.4989,0;-.8653,-.5013,0;-1.7335,.9975,0;-.8675,1.5031,0;6.7262,-3.8794,0;3.0333,-3.2483,0;4.3357,-4.0017,0;6.8651,-8.2427,0;.8677,-.9977,0;4.3337,-.9965,0;.8679,2.0135,0;5.2793,-8.4139,0;3.9064,1.258,0;5.4199,-5.1309,0;8.0312,-5.1292,0;-2.5966,-1.0038,0;-3.4648,.4949,0;-6.7938,-1.5111,0;-7.0668,-.8999,0;-5.3507,-1.8868,0;-6.0158,-1.9576,0;-6.8806,-.0246,0;-6.3852,.4241,0;-4.6841,-1.2866,0;5.8182,-1.0644,0;6.3207,-1.929,0;6.5017,-1.2454,0;-5.3265,1.1509,0;-4.6442,1.3366,0;-4.4584,.6544,0;2.1707,-1.7489,0;-.8646,-1.0013,0;-.869,2.0031,0;
Duplicates	CHEMBL5190132_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190132_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190132_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190132_p0.sdf