CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104862 (5060)

Formula C₂₁H₂₁Cl₂N₅O₃

MW 462.33

InChIKey MXVZCCAUCHDFAJ-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 -29.13867

PM7_Total_Energy_ev -5212.16108

PM7_Electronic_Energy_ev -42941.37554

PM7_Dipole_Debye 6.29984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 443.35

PM7_COSMO_Volue_cubic_ang 505.13

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -5.11

PM7_Electronigativity_ev 5.11

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 3.387662169174883

OPENEYE_Name ~{N}-(3,5-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

SMILES c1c2c(cc(c1OC)OC)ncnc2N3CCN(CC3)C(=O)Nc4cc(cc(c4)Cl)Cl

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1cc(Cl)cc(c1)Cl

InChI 1/C21H21Cl2N5O3/c1-30-18-10-16-17(11-19(18)31-2)24-12-25-20(16)27-3-5-28(6-4-27)21(29)26-15-8-13(22)7-14(23)9-15/h7-12H,3-6H2,1-2H3,(H,26,29)/f/h26H

InChI_3D 1S/C21H21Cl2N5O3/c1-30-18-10-16-17(11-19(18)31-2)24-12-25-20(16)27-3-5-28(6-4-27)21(29)26-15-8-13(22)7-14(23)9-15/h7-12H,3-6H2,1-2H3,(H,26,29)

AuxInfo 1/1/N:20,21,16,17,18,19,5,3,4,1,2,6,12,13,9,7,8,10,11,14,15,30,31,22,23,26,24,25,27,28,29/E:(3,4)(5,6)(8,9)(13,14)(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2s7;d3s4;s1;s2d10;s3d5;d4s5;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:.8679,-.4977,0;.8679,1.5135,0;2.604,-7.2604,0;4.3391,-7.2631,0;3.4693,-8.7643,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;;0,1.0056,0;2.5996,-8.2604,0;4.3435,-8.2682,0;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;1.732,-8.7578,0;5.2088,-8.7696,0;.8677,-.9977,0;.8679,2.0135,0;2.1714,-7.0097,0;4.7718,-7.0125,0;3.4671,-9.2643,0;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 CHEMBL104862

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104862.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104862.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104862.sdf

Formula	C₂₁H₂₁Cl₂N₅O₃
MW	462.33
InChIKey	MXVZCCAUCHDFAJ-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	-29.13867
PM7_Total_Energy_ev	-5212.16108
PM7_Electronic_Energy_ev	-42941.37554
PM7_Dipole_Debye	6.29984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	443.35
PM7_COSMO_Volue_cubic_ang	505.13
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-5.11
PM7_Electronigativity_ev	5.11
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	3.387662169174883
OPENEYE_Name	~{N}-(3,5-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
SMILES	c1c2c(cc(c1OC)OC)ncnc2N3CCN(CC3)C(=O)Nc4cc(cc(c4)Cl)Cl
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1cc(Cl)cc(c1)Cl
InChI	1/C21H21Cl2N5O3/c1-30-18-10-16-17(11-19(18)31-2)24-12-25-20(16)27-3-5-28(6-4-27)21(29)26-15-8-13(22)7-14(23)9-15/h7-12H,3-6H2,1-2H3,(H,26,29)/f/h26H
InChI_3D	1S/C21H21Cl2N5O3/c1-30-18-10-16-17(11-19(18)31-2)24-12-25-20(16)27-3-5-28(6-4-27)21(29)26-15-8-13(22)7-14(23)9-15/h7-12H,3-6H2,1-2H3,(H,26,29)
AuxInfo	1/1/N:20,21,16,17,18,19,5,3,4,1,2,6,12,13,9,7,8,10,11,14,15,30,31,22,23,26,24,25,27,28,29/E:(3,4)(5,6)(8,9)(13,14)(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2s7;d3s4;s1;s2d10;s3d5;d4s5;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:.8679,-.4977,0;.8679,1.5135,0;2.604,-7.2604,0;4.3391,-7.2631,0;3.4693,-8.7643,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;;0,1.0056,0;2.5996,-8.2604,0;4.3435,-8.2682,0;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;1.732,-8.7578,0;5.2088,-8.7696,0;.8677,-.9977,0;.8679,2.0135,0;2.1714,-7.0097,0;4.7718,-7.0125,0;3.4671,-9.2643,0;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	CHEMBL104862
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104862.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104862.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104862.sdf