CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193451_p0 (2535947)

Formula C₂₉H₂₈N₈O₃

MW 536.59

InChIKey XKPNZYKHLRMXRP-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 2.45

logP 4.8952

PSA 129.8

MR 156.509

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.2573

PM7_Total_Energy_ev -6312.48945

PM7_Electronic_Energy_ev -57525.62387

PM7_Dipole_Debye 9.47961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 549.41

PM7_COSMO_Volue_cubic_ang 621

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 7.154

PM7_Global_Hardness_ev 3.577

PM7_Global_Softness_ev 0.2795638803466592

PM7_Chemical_Potential_ev -4.961

PM7_Electronigativity_ev 4.961

PM7_Back_Donation_Energy_ev -0.89425

PM7_Electrophilicity_ev 3.440246155996645

OPENEYE_Name (~{E})-~{N}-[7-hydroxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-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)Oc5cc6ncnn6cc5

Canonical_SMILES O=C(Nc1cc2c(ncnc2cc1O)Nc1ccc(c(c1)C)Oc1ccn2c(c1)ncn2)/C=C/[C@H]1CCCN1C

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

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

AuxInfo 1/1/N:28,29,24,25,1,22,2,21,18,26,19,4,17,3,5,6,7,9,11,27,20,8,10,12,14,13,16,23,15,30,32,31,33,36,37,35,34,39,38,40/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s4;d5s8;s1d4;s3;s2d9;s5d12;s8;;s16;;d18;d17s18;;w21;s21;;s24;s24;s22s25;s9;;d6s10;s6d15;s7d16;d7;s16s19s33;s26s27s29;s11s15;s12s23;d23;s14;s13s20;s1;s2;s3;s4;s5;s6;s7;s17;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;.8679,-.4977,0;4.3343,-1.4965,0;.8679,1.5135,0;3.4735,1.0079,0;7.9382,-7.9745,0;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;7.5972,-6.381,0;7.592,-5.381,0;5.8557,-5.3835,0;5.8512,-6.3891,0;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;2.6012,1.5123,0;3.4748,.0023,0;8.3466,-7.0539,0;6.9366,-7.8704,0;6.7257,-6.8857,0;-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;.8677,-.9977,0;4.3337,-.9965,0;.8679,2.0135,0;3.9064,1.258,0;8.1887,-8.4072,0;8.0245,-5.1302,0;5.4231,-5.1328,0;5.4185,-6.6397,0;-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 CHEMBL5193451_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193451_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193451_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193451_p0.sdf

Formula	C₂₉H₂₈N₈O₃
MW	536.59
InChIKey	XKPNZYKHLRMXRP-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	2.45
logP	4.8952
PSA	129.8
MR	156.509
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.2573
PM7_Total_Energy_ev	-6312.48945
PM7_Electronic_Energy_ev	-57525.62387
PM7_Dipole_Debye	9.47961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	549.41
PM7_COSMO_Volue_cubic_ang	621
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	7.154
PM7_Global_Hardness_ev	3.577
PM7_Global_Softness_ev	0.2795638803466592
PM7_Chemical_Potential_ev	-4.961
PM7_Electronigativity_ev	4.961
PM7_Back_Donation_Energy_ev	-0.89425
PM7_Electrophilicity_ev	3.440246155996645
OPENEYE_Name	(~{E})-~{N}-[7-hydroxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-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)Oc5cc6ncnn6cc5
Canonical_SMILES	O=C(Nc1cc2c(ncnc2cc1O)Nc1ccc(c(c1)C)Oc1ccn2c(c1)ncn2)/C=C/[C@H]1CCCN1C
InChI	1/C29H28N8O3/c1-18-12-19(5-7-26(18)40-21-9-11-37-27(13-21)31-17-33-37)34-29-22-14-24(25(38)15-23(22)30-16-32-29)35-28(39)8-6-20-4-3-10-36(20)2/h5-9,11-17,20,38H,3-4,10H2,1-2H3,(H,35,39)(H,30,32,34)/f/h34-35H
InChI_3D	1S/C29H28N8O3/c1-18-12-19(5-7-26(18)40-21-9-11-37-27(13-21)31-17-33-37)34-29-22-14-24(25(38)15-23(22)30-16-32-29)35-28(39)8-6-20-4-3-10-36(20)2/h5-9,11-17,20,38H,3-4,10H2,1-2H3,(H,35,39)(H,30,32,34)/b8-6+/t20-/m1/s1
AuxInfo	1/1/N:28,29,24,25,1,22,2,21,18,26,19,4,17,3,5,6,7,9,11,27,20,8,10,12,14,13,16,23,15,30,32,31,33,36,37,35,34,39,38,40/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s4;d5s8;s1d4;s3;s2d9;s5d12;s8;;s16;;d18;d17s18;;w21;s21;;s24;s24;s22s25;s9;;d6s10;s6d15;s7d16;d7;s16s19s33;s26s27s29;s11s15;s12s23;d23;s14;s13s20;s1;s2;s3;s4;s5;s6;s7;s17;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;.8679,-.4977,0;4.3343,-1.4965,0;.8679,1.5135,0;3.4735,1.0079,0;7.9382,-7.9745,0;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;7.5972,-6.381,0;7.592,-5.381,0;5.8557,-5.3835,0;5.8512,-6.3891,0;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;2.6012,1.5123,0;3.4748,.0023,0;8.3466,-7.0539,0;6.9366,-7.8704,0;6.7257,-6.8857,0;-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;.8677,-.9977,0;4.3337,-.9965,0;.8679,2.0135,0;3.9064,1.258,0;8.1887,-8.4072,0;8.0245,-5.1302,0;5.4231,-5.1328,0;5.4185,-6.6397,0;-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	CHEMBL5193451_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193451_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193451_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193451_p0.sdf