CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107901 (8456)

Formula C₂₄H₂₉N₅O₄

MW 451.52

InChIKey ZOSKLTNONLQLOH-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 3.8642

PSA 89.05

MR 134.304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.50333

PM7_Total_Energy_ev -5450.11372

PM7_Electronic_Energy_ev -47207.62199

PM7_Dipole_Debye 4.33146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.313

PM7_LUMO_Energy_ev -1.146

PM7_COSMO_Area_square_ang 470.87

PM7_COSMO_Volue_cubic_ang 535.66

PM7_Electron_Affinity_ev 1.146

PM7_Ionization_Energy_ev 8.313

PM7_Energy_Gap_ev 7.167

PM7_Global_Hardness_ev 3.5835

PM7_Global_Softness_ev 0.27905678805636946

PM7_Chemical_Potential_ev -4.7295

PM7_Electronigativity_ev 4.7295

PM7_Back_Donation_Energy_ev -0.895875

PM7_Electrophilicity_ev 3.1209948723315195

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

SMILES c1cc(ccc1NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)OC(C)C

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

InChI 1/C24H29N5O4/c1-16(2)33-18-7-5-17(6-8-18)27-24(30)29-11-9-28(10-12-29)23-19-13-21(31-3)22(32-4)14-20(19)25-15-26-23/h5-8,13-16H,9-12H2,1-4H3,(H,27,30)/f/h27H

InChI_3D 1S/C24H29N5O4/c1-16(2)33-18-7-5-17(6-8-18)27-24(30)29-11-9-28(10-12-29)23-19-13-21(31-3)22(32-4)14-20(19)25-15-26-23/h5-8,13-16H,9-12H2,1-4H3,(H,27,30)

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,16,17,18,19,5,6,7,24,10,11,8,9,12,13,14,15,25,26,29,27,28,30,31,32,33/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s3d4;s5;s6d12;s8;;;;s16;s17;;;;;s20s21;d7s9;s7d14;s14s16s17;s15s18s19;s10s15;d15;s12s22;s13s23;s11s24;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s29;/rC:.8698,-7.2565,0;2.6048,-7.2566,0;.8697,-8.2617,0;2.6047,-8.2618,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;1.7373,-6.759,0;1.7371,-8.7694,0;;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;.0049,-10.7693,0;1.3709,-11.1354,0;-.8638,-1.5013,0;-.8704,2.5031,0;.871,-10.2694,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;1.7374,-5.759,0;3.4694,-5.7592,0;-.8653,-.5013,0;-.8675,1.5031,0;1.7371,-9.7694,0;.4371,-7.0058,0;3.0374,-7.006,0;.4359,-8.5104,0;3.0384,-8.5106,0;.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;.2549,-11.2023,0;-.245,-10.3363,0;-.4281,-11.0193,0;.9379,-11.3854,0;1.804,-10.8855,0;1.6209,-11.5685,0;-.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;.621,-9.8363,0;1.3044,-5.509,0;

Duplicates CHEMBL107901

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107901.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107901.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107901.sdf

Formula	C₂₄H₂₉N₅O₄
MW	451.52
InChIKey	ZOSKLTNONLQLOH-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	3.8642
PSA	89.05
MR	134.304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.50333
PM7_Total_Energy_ev	-5450.11372
PM7_Electronic_Energy_ev	-47207.62199
PM7_Dipole_Debye	4.33146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.313
PM7_LUMO_Energy_ev	-1.146
PM7_COSMO_Area_square_ang	470.87
PM7_COSMO_Volue_cubic_ang	535.66
PM7_Electron_Affinity_ev	1.146
PM7_Ionization_Energy_ev	8.313
PM7_Energy_Gap_ev	7.167
PM7_Global_Hardness_ev	3.5835
PM7_Global_Softness_ev	0.27905678805636946
PM7_Chemical_Potential_ev	-4.7295
PM7_Electronigativity_ev	4.7295
PM7_Back_Donation_Energy_ev	-0.895875
PM7_Electrophilicity_ev	3.1209948723315195
OPENEYE_Name	4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-(4-isopropoxyphenyl)piperazine-1-carboxamide
SMILES	c1cc(ccc1NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)OC(C)C
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)OC(C)C
InChI	1/C24H29N5O4/c1-16(2)33-18-7-5-17(6-8-18)27-24(30)29-11-9-28(10-12-29)23-19-13-21(31-3)22(32-4)14-20(19)25-15-26-23/h5-8,13-16H,9-12H2,1-4H3,(H,27,30)/f/h27H
InChI_3D	1S/C24H29N5O4/c1-16(2)33-18-7-5-17(6-8-18)27-24(30)29-11-9-28(10-12-29)23-19-13-21(31-3)22(32-4)14-20(19)25-15-26-23/h5-8,13-16H,9-12H2,1-4H3,(H,27,30)
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,16,17,18,19,5,6,7,24,10,11,8,9,12,13,14,15,25,26,29,27,28,30,31,32,33/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s3d4;s5;s6d12;s8;;;;s16;s17;;;;;s20s21;d7s9;s7d14;s14s16s17;s15s18s19;s10s15;d15;s12s22;s13s23;s11s24;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s29;/rC:.8698,-7.2565,0;2.6048,-7.2566,0;.8697,-8.2617,0;2.6047,-8.2618,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;1.7373,-6.759,0;1.7371,-8.7694,0;;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;.0049,-10.7693,0;1.3709,-11.1354,0;-.8638,-1.5013,0;-.8704,2.5031,0;.871,-10.2694,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;1.7374,-5.759,0;3.4694,-5.7592,0;-.8653,-.5013,0;-.8675,1.5031,0;1.7371,-9.7694,0;.4371,-7.0058,0;3.0374,-7.006,0;.4359,-8.5104,0;3.0384,-8.5106,0;.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;.2549,-11.2023,0;-.245,-10.3363,0;-.4281,-11.0193,0;.9379,-11.3854,0;1.804,-10.8855,0;1.6209,-11.5685,0;-.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;.621,-9.8363,0;1.3044,-5.509,0;
Duplicates	CHEMBL107901
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107901.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107901.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107901.sdf