CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102210 (2372)

Formula C₂₁H₂₃N₅O₄

MW 409.44

InChIKey CLXLWYNBXZPQPQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 2.7826

PSA 100.05

MR 120.221

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.37356

PM7_Total_Energy_ev -5000.47169

PM7_Electronic_Energy_ev -40964.96366

PM7_Dipole_Debye 6.0267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -1.179

PM7_COSMO_Area_square_ang 414.55

PM7_COSMO_Volue_cubic_ang 471.59

PM7_Electron_Affinity_ev 1.179

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 7.384

PM7_Global_Hardness_ev 3.692

PM7_Global_Softness_ev 0.27085590465872156

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -0.923

PM7_Electrophilicity_ev 3.213250406283857

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

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

Canonical_SMILES COc1cc2ncnc(c2cc1OC)N1CCN(CC1)C(=O)Nc1ccc(cc1)O

InChI 1/C21H23N5O4/c1-29-18-11-16-17(12-19(18)30-2)22-13-23-20(16)25-7-9-26(10-8-25)21(28)24-14-3-5-15(27)6-4-14/h3-6,11-13,27H,7-10H2,1-2H3,(H,24,28)/f/h24H

InChI_3D 1S/C21H23N5O4/c1-29-18-11-16-17(12-19(18)30-2)22-13-23-20(16)25-7-9-26(10-8-25)21(28)24-14-3-5-15(27)6-4-14/h3-6,11-13,27H,7-10H2,1-2H3,(H,24,28)

AuxInfo 1/1/N:20,21,1,2,3,4,16,17,18,19,5,6,7,10,11,8,9,12,13,14,15,22,23,26,24,25,28,27,29,30/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s3d4;s5;s6d12;s8;;;;s16;s17;;;d7s9;s7d14;s14s16s17;s15s18s19;s10s15;d15;s11;s12s20;s13s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s26;s28;/rC:4.3368,-7.2567,0;2.6018,-7.2566,0;4.3367,-8.2619,0;2.6017,-8.2618,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;3.4692,-8.7696,0;;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;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;3.4691,-9.7696,0;-.8653,-.5013,0;-.8675,1.5031,0;4.7695,-7.0061,0;2.1692,-7.0059,0;4.7705,-8.5107,0;2.168,-8.5105,0;.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;3.9021,-10.0196,0;

Duplicates CHEMBL102210

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102210.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102210.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102210.sdf

Formula	C₂₁H₂₃N₅O₄
MW	409.44
InChIKey	CLXLWYNBXZPQPQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	2.7826
PSA	100.05
MR	120.221
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.37356
PM7_Total_Energy_ev	-5000.47169
PM7_Electronic_Energy_ev	-40964.96366
PM7_Dipole_Debye	6.0267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-1.179
PM7_COSMO_Area_square_ang	414.55
PM7_COSMO_Volue_cubic_ang	471.59
PM7_Electron_Affinity_ev	1.179
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	7.384
PM7_Global_Hardness_ev	3.692
PM7_Global_Softness_ev	0.27085590465872156
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-0.923
PM7_Electrophilicity_ev	3.213250406283857
OPENEYE_Name	4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-(4-hydroxyphenyl)piperazine-1-carboxamide
SMILES	c1cc(ccc1NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)O
Canonical_SMILES	COc1cc2ncnc(c2cc1OC)N1CCN(CC1)C(=O)Nc1ccc(cc1)O
InChI	1/C21H23N5O4/c1-29-18-11-16-17(12-19(18)30-2)22-13-23-20(16)25-7-9-26(10-8-25)21(28)24-14-3-5-15(27)6-4-14/h3-6,11-13,27H,7-10H2,1-2H3,(H,24,28)/f/h24H
InChI_3D	1S/C21H23N5O4/c1-29-18-11-16-17(12-19(18)30-2)22-13-23-20(16)25-7-9-26(10-8-25)21(28)24-14-3-5-15(27)6-4-14/h3-6,11-13,27H,7-10H2,1-2H3,(H,24,28)
AuxInfo	1/1/N:20,21,1,2,3,4,16,17,18,19,5,6,7,10,11,8,9,12,13,14,15,22,23,26,24,25,28,27,29,30/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s3d4;s5;s6d12;s8;;;;s16;s17;;;d7s9;s7d14;s14s16s17;s15s18s19;s10s15;d15;s11;s12s20;s13s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s26;s28;/rC:4.3368,-7.2567,0;2.6018,-7.2566,0;4.3367,-8.2619,0;2.6017,-8.2618,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;3.4692,-8.7696,0;;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;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;3.4691,-9.7696,0;-.8653,-.5013,0;-.8675,1.5031,0;4.7695,-7.0061,0;2.1692,-7.0059,0;4.7705,-8.5107,0;2.168,-8.5105,0;.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;3.9021,-10.0196,0;
Duplicates	CHEMBL102210
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102210.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102210.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102210.sdf