CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104964 (5152)

Formula C₂₁H₂₁Cl₂N₅O₃

MW 462.33

InChIKey QFDXVHYLKILFEL-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 4.3838

PSA 79.82

MR 128.218

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.41497

PM7_Total_Energy_ev -5212.09116

PM7_Electronic_Energy_ev -42826.49346

PM7_Dipole_Debye 6.48965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 442.06

PM7_COSMO_Volue_cubic_ang 505.75

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -5.118

PM7_Electronigativity_ev 5.118

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 3.399159615883727

OPENEYE_Name ~{N}-(3,4-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

SMILES c1cc(c(cc1NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)Cl)Cl

Canonical_SMILES COc1cc2ncnc(c2cc1OC)N1CCN(CC1)C(=O)Nc1ccc(c(c1)Cl)Cl

InChI 1/C21H21Cl2N5O3/c1-30-18-10-14-17(11-19(18)31-2)24-12-25-20(14)27-5-7-28(8-6-27)21(29)26-13-3-4-15(22)16(23)9-13/h3-4,9-12H,5-8H2,1-2H3,(H,26,29)/f/h26H

InChI_3D 1S/C21H21Cl2N5O3/c1-30-18-10-14-17(11-19(18)31-2)24-12-25-20(14)27-5-7-28(8-6-27)21(29)26-13-3-4-15(22)16(23)9-13/h3-4,9-12H,5-8H2,1-2H3,(H,26,29)

AuxInfo 1/1/N:20,21,1,2,16,17,18,19,5,3,4,6,9,7,12,13,8,10,11,14,15,30,31,22,23,26,24,25,27,28,29/E:(5,6)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;;;s16;s17;;;d6s8;s6d14;s14s16s17;s15s18s19;s9s15;d15;s10s20;s11s21;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s26;/rC:4.3346,-7.2605,0;4.3389,-8.2605,0;.8679,-.4977,0;.8679,1.5135,0;2.5995,-7.263,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;;0,1.0056,0;3.4691,-8.7643,0;2.595,-8.2681,0;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;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;3.4734,-9.7643,0;1.7296,-8.7693,0;4.7673,-7.0099,0;4.7726,-8.5093,0;.8677,-.9977,0;.8679,2.0135,0;2.1669,-7.0123,0;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 CHEMBL104964

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104964.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104964.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104964.sdf

Formula	C₂₁H₂₁Cl₂N₅O₃
MW	462.33
InChIKey	QFDXVHYLKILFEL-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	4.3838
PSA	79.82
MR	128.218
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.41497
PM7_Total_Energy_ev	-5212.09116
PM7_Electronic_Energy_ev	-42826.49346
PM7_Dipole_Debye	6.48965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	442.06
PM7_COSMO_Volue_cubic_ang	505.75
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-5.118
PM7_Electronigativity_ev	5.118
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	3.399159615883727
OPENEYE_Name	~{N}-(3,4-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
SMILES	c1cc(c(cc1NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)Cl)Cl
Canonical_SMILES	COc1cc2ncnc(c2cc1OC)N1CCN(CC1)C(=O)Nc1ccc(c(c1)Cl)Cl
InChI	1/C21H21Cl2N5O3/c1-30-18-10-14-17(11-19(18)31-2)24-12-25-20(14)27-5-7-28(8-6-27)21(29)26-13-3-4-15(22)16(23)9-13/h3-4,9-12H,5-8H2,1-2H3,(H,26,29)/f/h26H
InChI_3D	1S/C21H21Cl2N5O3/c1-30-18-10-14-17(11-19(18)31-2)24-12-25-20(14)27-5-7-28(8-6-27)21(29)26-13-3-4-15(22)16(23)9-13/h3-4,9-12H,5-8H2,1-2H3,(H,26,29)
AuxInfo	1/1/N:20,21,1,2,16,17,18,19,5,3,4,6,9,7,12,13,8,10,11,14,15,30,31,22,23,26,24,25,27,28,29/E:(5,6)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;;;s16;s17;;;d6s8;s6d14;s14s16s17;s15s18s19;s9s15;d15;s10s20;s11s21;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s26;/rC:4.3346,-7.2605,0;4.3389,-8.2605,0;.8679,-.4977,0;.8679,1.5135,0;2.5995,-7.263,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;;0,1.0056,0;3.4691,-8.7643,0;2.595,-8.2681,0;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;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;3.4734,-9.7643,0;1.7296,-8.7693,0;4.7673,-7.0099,0;4.7726,-8.5093,0;.8677,-.9977,0;.8679,2.0135,0;2.1669,-7.0123,0;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	CHEMBL104964
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104964.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104964.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104964.sdf