CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192750_p7 (2535178)

Formula C₃₀H₃₀N₇O₃

MW 536.61

InChIKey ZJLGUUXMOOWUTC-FVUKOQOENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.79

logP 5.7144

PSA 118.11

MR 159.677

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.62378

PM7_Total_Energy_ev -6270.25455

PM7_Electronic_Energy_ev -57988.84501

PM7_Dipole_Debye 41.32757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.871

PM7_LUMO_Energy_ev -4.343

PM7_COSMO_Area_square_ang 554.98

PM7_COSMO_Volue_cubic_ang 630.09

PM7_Electron_Affinity_ev 4.343

PM7_Ionization_Energy_ev 9.871

PM7_Energy_Gap_ev 5.528

PM7_Global_Hardness_ev 2.764

PM7_Global_Softness_ev 0.361794500723589

PM7_Chemical_Potential_ev -7.107

PM7_Electronigativity_ev 7.107

PM7_Back_Donation_Energy_ev -0.691

PM7_Electrophilicity_ev 9.137020441389291

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

SMILES c1cc(c(cc1Nc2c3cc(c(cc3ncn2)O)NC(=O)C=CC4CCC[NH+]4C)C)Oc5cc6nccn6cc5

Canonical_SMILES O=C(Nc1cc2c(ncnc2cc1O)Nc1ccc(c(c1)C)Oc1ccn2c(c1)ncc2)/C=C/[C@H]1CCC[N@@H+]1C

InChI 1/C30H29N7O3/c1-19-14-20(5-7-27(19)40-22-9-12-37-13-10-31-28(37)15-22)34-30-23-16-25(26(38)17-24(23)32-18-33-30)35-29(39)8-6-21-4-3-11-36(21)2/h5-10,12-18,21,38H,3-4,11H2,1-2H3,(H,35,39)(H,32,33,34)/p+1/fC30H30N7O3/h34-36H/q+1

InChI_3D 1S/C30H29N7O3/c1-19-14-20(5-7-27(19)40-22-9-12-37-13-10-31-28(37)15-22)34-30-23-16-25(26(38)17-24(23)32-18-33-30)35-29(39)8-6-21-4-3-11-36(21)2/h5-10,12-18,21,38H,3-4,11H2,1-2H3,(H,35,39)(H,32,33,34)/p+1/b8-6+/t21-/m1/s1

AuxInfo 1/1/N:29,30,25,26,1,23,2,22,19,6,27,20,7,4,18,3,5,8,10,12,28,21,9,11,13,15,14,17,24,16,31,32,33,36,37,35,34,39,38,40/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d6;;d3;s4;d5s9;s1d4;s3;s2d10;s5d13;s9;;s17;;d19;d18s19;;w22;s22;;s25;s25;s23s26;s10;;s6d17;d8s11;s8d16;s7s17s20;s27s28s30;s12s16;s13s24;d24;s15;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s20;s22;s23;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s36;s37;s39;s35;/rC:3.4667,-2.999,0;4.3372,-3.5017,0;.8679,-.4977,0;4.3343,-1.4965,0;.8679,1.5135,0;7.9382,-7.9745,0;6.9366,-7.8704,0;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;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;-5.7608,1.7446,0;8.3466,-7.0539,0;2.6012,1.5123,0;3.4748,.0023,0;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;8.1887,-8.4072,0;6.6025,-8.2425,0;3.9064,1.258,0;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;-5.2722,1.8509,0;-6.2494,1.6384,0;-5.8671,2.2332,0;2.1707,-1.7489,0;-.8646,-1.0013,0;-.869,2.0031,0;-4.9139,.1907,0;

Duplicates CHEMBL5192750_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192750_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192750_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192750_p7.sdf

Formula	C₃₀H₃₀N₇O₃
MW	536.61
InChIKey	ZJLGUUXMOOWUTC-FVUKOQOENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.79
logP	5.7144
PSA	118.11
MR	159.677
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.62378
PM7_Total_Energy_ev	-6270.25455
PM7_Electronic_Energy_ev	-57988.84501
PM7_Dipole_Debye	41.32757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.871
PM7_LUMO_Energy_ev	-4.343
PM7_COSMO_Area_square_ang	554.98
PM7_COSMO_Volue_cubic_ang	630.09
PM7_Electron_Affinity_ev	4.343
PM7_Ionization_Energy_ev	9.871
PM7_Energy_Gap_ev	5.528
PM7_Global_Hardness_ev	2.764
PM7_Global_Softness_ev	0.361794500723589
PM7_Chemical_Potential_ev	-7.107
PM7_Electronigativity_ev	7.107
PM7_Back_Donation_Energy_ev	-0.691
PM7_Electrophilicity_ev	9.137020441389291
OPENEYE_Name	(~{E})-~{N}-[7-hydroxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methyl-anilino)quinazolin-6-yl]-3-[(1~{S},2~{R})-1-methylpyrrolidin-1-ium-2-yl]prop-2-enamide
SMILES	c1cc(c(cc1Nc2c3cc(c(cc3ncn2)O)NC(=O)C=CC4CCC[NH+]4C)C)Oc5cc6nccn6cc5
Canonical_SMILES	O=C(Nc1cc2c(ncnc2cc1O)Nc1ccc(c(c1)C)Oc1ccn2c(c1)ncc2)/C=C/[C@H]1CCC[N@@H+]1C
InChI	1/C30H29N7O3/c1-19-14-20(5-7-27(19)40-22-9-12-37-13-10-31-28(37)15-22)34-30-23-16-25(26(38)17-24(23)32-18-33-30)35-29(39)8-6-21-4-3-11-36(21)2/h5-10,12-18,21,38H,3-4,11H2,1-2H3,(H,35,39)(H,32,33,34)/p+1/fC30H30N7O3/h34-36H/q+1
InChI_3D	1S/C30H29N7O3/c1-19-14-20(5-7-27(19)40-22-9-12-37-13-10-31-28(37)15-22)34-30-23-16-25(26(38)17-24(23)32-18-33-30)35-29(39)8-6-21-4-3-11-36(21)2/h5-10,12-18,21,38H,3-4,11H2,1-2H3,(H,35,39)(H,32,33,34)/p+1/b8-6+/t21-/m1/s1
AuxInfo	1/1/N:29,30,25,26,1,23,2,22,19,6,27,20,7,4,18,3,5,8,10,12,28,21,9,11,13,15,14,17,24,16,31,32,33,36,37,35,34,39,38,40/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d6;;d3;s4;d5s9;s1d4;s3;s2d10;s5d13;s9;;s17;;d19;d18s19;;w22;s22;;s25;s25;s23s26;s10;;s6d17;d8s11;s8d16;s7s17s20;s27s28s30;s12s16;s13s24;d24;s15;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s20;s22;s23;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s36;s37;s39;s35;/rC:3.4667,-2.999,0;4.3372,-3.5017,0;.8679,-.4977,0;4.3343,-1.4965,0;.8679,1.5135,0;7.9382,-7.9745,0;6.9366,-7.8704,0;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;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;-5.7608,1.7446,0;8.3466,-7.0539,0;2.6012,1.5123,0;3.4748,.0023,0;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;8.1887,-8.4072,0;6.6025,-8.2425,0;3.9064,1.258,0;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;-5.2722,1.8509,0;-6.2494,1.6384,0;-5.8671,2.2332,0;2.1707,-1.7489,0;-.8646,-1.0013,0;-.869,2.0031,0;-4.9139,.1907,0;
Duplicates	CHEMBL5192750_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192750_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192750_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192750_p7.sdf