CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106966 (7399)

Formula C₂₂H₂₂N₆O₃

MW 418.45

InChIKey SOTRSERIYXCWEZ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 2.94868

PSA 103.61

MR 122.913

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.55259

PM7_Total_Energy_ev -5000.13586

PM7_Electronic_Energy_ev -41386.74912

PM7_Dipole_Debye 8.18286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 430.1

PM7_COSMO_Volue_cubic_ang 489.33

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -5.13

PM7_Electronigativity_ev 5.13

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 3.414231966787753

OPENEYE_Name ~{N}-(4-cyanophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

SMILES C(#N)c1ccc(cc1)NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)C#N

InChI 1/C22H22N6O3/c1-30-19-11-17-18(12-20(19)31-2)24-14-25-21(17)27-7-9-28(10-8-27)22(29)26-16-5-3-15(13-23)4-6-16/h3-6,11-12,14H,7-10H2,1-2H3,(H,26,29)/f/h26H

InChI_3D 1S/C22H22N6O3/c1-30-19-11-17-18(12-20(19)31-2)24-14-25-21(17)27-7-9-28(10-8-27)22(29)26-16-5-3-15(13-23)4-6-16/h3-6,11-12,14H,7-10H2,1-2H3,(H,26,29)

AuxInfo 1/1/N:21,22,2,3,4,5,17,18,19,20,6,7,1,8,9,12,10,11,13,14,15,16,23,24,25,28,26,27,29,30,31/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;d6;d7s10;s4d5;s6;s7d13;s10;;;;s17;s18;;;t1;d8s11;s8d15;s15s17s18;s16s19s20;s12s16;d16;s13s21;s14s22;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s28;/rC:3.4691,-9.7696,0;2.6017,-8.272,0;4.3367,-8.2721,0;2.6018,-7.2668,0;4.3368,-7.2669,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;3.4692,-8.7696,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-.8638,-1.5013,0;-.8704,2.5031,0;3.469,-10.7696,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;1.7374,-5.759,0;-.8653,-.5013,0;-.8675,1.5031,0;2.1691,-8.5226,0;4.7694,-8.5228,0;2.1681,-7.018,0;4.7706,-7.0182,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;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;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.9025,-5.5092,0;

Duplicates CHEMBL106966

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106966.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106966.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106966.sdf

Formula	C₂₂H₂₂N₆O₃
MW	418.45
InChIKey	SOTRSERIYXCWEZ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	2.94868
PSA	103.61
MR	122.913
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.55259
PM7_Total_Energy_ev	-5000.13586
PM7_Electronic_Energy_ev	-41386.74912
PM7_Dipole_Debye	8.18286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	430.1
PM7_COSMO_Volue_cubic_ang	489.33
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-5.13
PM7_Electronigativity_ev	5.13
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	3.414231966787753
OPENEYE_Name	~{N}-(4-cyanophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
SMILES	C(#N)c1ccc(cc1)NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)C#N
InChI	1/C22H22N6O3/c1-30-19-11-17-18(12-20(19)31-2)24-14-25-21(17)27-7-9-28(10-8-27)22(29)26-16-5-3-15(13-23)4-6-16/h3-6,11-12,14H,7-10H2,1-2H3,(H,26,29)/f/h26H
InChI_3D	1S/C22H22N6O3/c1-30-19-11-17-18(12-20(19)31-2)24-14-25-21(17)27-7-9-28(10-8-27)22(29)26-16-5-3-15(13-23)4-6-16/h3-6,11-12,14H,7-10H2,1-2H3,(H,26,29)
AuxInfo	1/1/N:21,22,2,3,4,5,17,18,19,20,6,7,1,8,9,12,10,11,13,14,15,16,23,24,25,28,26,27,29,30,31/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;d6;d7s10;s4d5;s6;s7d13;s10;;;;s17;s18;;;t1;d8s11;s8d15;s15s17s18;s16s19s20;s12s16;d16;s13s21;s14s22;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s28;/rC:3.4691,-9.7696,0;2.6017,-8.272,0;4.3367,-8.2721,0;2.6018,-7.2668,0;4.3368,-7.2669,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;3.4692,-8.7696,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-.8638,-1.5013,0;-.8704,2.5031,0;3.469,-10.7696,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;1.7374,-5.759,0;-.8653,-.5013,0;-.8675,1.5031,0;2.1691,-8.5226,0;4.7694,-8.5228,0;2.1681,-7.018,0;4.7706,-7.0182,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;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;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.9025,-5.5092,0;
Duplicates	CHEMBL106966
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106966.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106966.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106966.sdf