CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105711 (5924)

Formula C₂₂H₂₃N₅O₅

MW 437.45

InChIKey LBXBIZHFHJQNEC-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 2.8057

PSA 98.28

MR 124.261

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.91467

PM7_Total_Energy_ev -5417.64682

PM7_Electronic_Energy_ev -45074.6738

PM7_Dipole_Debye 5.08146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 430.21

PM7_COSMO_Volue_cubic_ang 489.93

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 7.317

PM7_Global_Hardness_ev 3.6585

PM7_Global_Softness_ev 0.2733360666940003

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -0.914625

PM7_Electrophilicity_ev 3.204838902555692

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

SMILES c1cc2c(cc1NC(=O)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC)OCO2

Canonical_SMILES COc1cc2ncnc(c2cc1OC)N1CCN(CC1)C(=O)Nc1ccc2c(c1)OCO2

InChI 1/C22H23N5O5/c1-29-18-10-15-16(11-19(18)30-2)23-12-24-21(15)26-5-7-27(8-6-26)22(28)25-14-3-4-17-20(9-14)32-13-31-17/h3-4,9-12H,5-8,13H2,1-2H3,(H,25,28)/f/h25H

InChI_3D 1S/C22H23N5O5/c1-29-18-10-15-16(11-19(18)30-2)23-12-24-21(15)26-5-7-27(8-6-26)22(28)25-14-3-4-17-20(9-14)32-13-31-17/h3-4,9-12H,5-8,13H2,1-2H3,(H,25,28)

AuxInfo 1/1/N:21,22,1,2,16,17,18,19,5,3,4,6,20,9,7,8,10,12,13,11,14,15,23,24,27,25,26,28,31,32,29,30/E:(5,6)(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s2;s5d10;s3;s4d12;s7;;;;s16;s17;;;;d6s8;s6d14;s14s16s17;s15s18s19;s9s15;d15;s10s20;s11s20;s12s21;s13s22;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:4.3397,-7.2634,0;4.344,-8.269,0;.8679,-.4977,0;.8679,1.5135,0;2.6034,-7.2606,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;3.4694,-8.7655,0;2.598,-8.2606,0;;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;2.2568,-9.8541,0;-.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;3.2584,-9.7502,0;1.8485,-8.9334,0;-.8653,-.5013,0;-.8675,1.5031,0;4.7723,-7.0127,0;4.7767,-8.5197,0;.8677,-.9977,0;.8679,2.0135,0;2.1709,-7.0098,0;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;2.3601,-10.3433,0;1.781,-10.0079,0;-.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 CHEMBL105711

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105711.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105711.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105711.sdf

Formula	C₂₂H₂₃N₅O₅
MW	437.45
InChIKey	LBXBIZHFHJQNEC-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	2.8057
PSA	98.28
MR	124.261
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.91467
PM7_Total_Energy_ev	-5417.64682
PM7_Electronic_Energy_ev	-45074.6738
PM7_Dipole_Debye	5.08146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	430.21
PM7_COSMO_Volue_cubic_ang	489.93
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	7.317
PM7_Global_Hardness_ev	3.6585
PM7_Global_Softness_ev	0.2733360666940003
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-0.914625
PM7_Electrophilicity_ev	3.204838902555692
OPENEYE_Name	~{N}-(1,3-benzodioxol-5-yl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
SMILES	c1cc2c(cc1NC(=O)N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC)OCO2
Canonical_SMILES	COc1cc2ncnc(c2cc1OC)N1CCN(CC1)C(=O)Nc1ccc2c(c1)OCO2
InChI	1/C22H23N5O5/c1-29-18-10-15-16(11-19(18)30-2)23-12-24-21(15)26-5-7-27(8-6-26)22(28)25-14-3-4-17-20(9-14)32-13-31-17/h3-4,9-12H,5-8,13H2,1-2H3,(H,25,28)/f/h25H
InChI_3D	1S/C22H23N5O5/c1-29-18-10-15-16(11-19(18)30-2)23-12-24-21(15)26-5-7-27(8-6-26)22(28)25-14-3-4-17-20(9-14)32-13-31-17/h3-4,9-12H,5-8,13H2,1-2H3,(H,25,28)
AuxInfo	1/1/N:21,22,1,2,16,17,18,19,5,3,4,6,20,9,7,8,10,12,13,11,14,15,23,24,27,25,26,28,31,32,29,30/E:(5,6)(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s2;s5d10;s3;s4d12;s7;;;;s16;s17;;;;d6s8;s6d14;s14s16s17;s15s18s19;s9s15;d15;s10s20;s11s20;s12s21;s13s22;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:4.3397,-7.2634,0;4.344,-8.269,0;.8679,-.4977,0;.8679,1.5135,0;2.6034,-7.2606,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;3.4694,-8.7655,0;2.598,-8.2606,0;;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;2.2568,-9.8541,0;-.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;3.2584,-9.7502,0;1.8485,-8.9334,0;-.8653,-.5013,0;-.8675,1.5031,0;4.7723,-7.0127,0;4.7767,-8.5197,0;.8677,-.9977,0;.8679,2.0135,0;2.1709,-7.0098,0;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;2.3601,-10.3433,0;1.781,-10.0079,0;-.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	CHEMBL105711
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105711.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105711.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105711.sdf