CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105689_t0 (5904)

Formula C₂₁H₂₂N₆O₅

MW 438.44

InChIKey DJCXBGBTOUKRNR-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.43

logP 3.3998

PSA 129.48

MR 125.439

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.17477

PM7_Total_Energy_ev -5465.46259

PM7_Electronic_Energy_ev -45754.38301

PM7_Dipole_Debye 3.94126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -1.4

PM7_COSMO_Area_square_ang 427.88

PM7_COSMO_Volue_cubic_ang 491.26

PM7_Electron_Affinity_ev 1.4

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -5.156

PM7_Electronigativity_ev 5.156

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 3.5389158679446218

OPENEYE_Name 4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-(2-nitrophenyl)piperazine-1-carboxamide

SMILES c1ccc(c(c1)NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)[N+](=O)[O-]

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccccc1[N](=O)O

InChI 1/C21H22N6O5/c1-31-18-11-14-16(12-19(18)32-2)22-13-23-20(14)25-7-9-26(10-8-25)21(28)24-15-5-3-4-6-17(15)27(29)30/h3-6,11-13H,7-10H2,1-2H3,(H,24,28)/f/h24H

InChI_3D 1S/C21H23N6O5/c1-31-18-11-14-16(12-19(18)32-2)22-13-23-20(14)25-7-9-26(10-8-25)21(28)24-15-5-3-4-6-17(15)27(29)30/h3-6,11-13H,7-10H2,1-2H3,(H,24,28)(H,29,30)

AuxInfo 1/1/N:20,21,1,2,3,4,16,17,18,19,5,6,7,8,10,9,11,12,13,14,15,22,23,26,24,25,27,29,28,30,31,32/E:(7,8)(9,10)(29,30)/F:m/E:m/CRV:27.5/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6s8;d3;d4s10;s5;s6d12;s8;;;;s16;s17;;;d7s9;s7d14;s14s16s17;s15s18s19;s10s15;s11;s27;d15;d27;s12s20;s13s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s26;/rC:2.5972,-8.2592,0;3.4603,-8.7643,0;2.5973,-7.2591,0;4.3323,-8.2643,0;.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;4.3413,-7.2592,0;;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;5.2088,-6.7619,0;6.0733,-7.2645,0;1.7374,-5.759,0;5.2118,-5.7619,0;-.8653,-.5013,0;-.8675,1.5031,0;2.1634,-8.5078,0;3.458,-9.2643,0;2.1647,-7.0084,0;4.7638,-8.5169,0;.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;

Duplicates CHEMBL105689_t0;CHEMBL105689_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105689_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105689_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105689_t0.sdf

Formula	C₂₁H₂₂N₆O₅
MW	438.44
InChIKey	DJCXBGBTOUKRNR-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.43
logP	3.3998
PSA	129.48
MR	125.439
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.17477
PM7_Total_Energy_ev	-5465.46259
PM7_Electronic_Energy_ev	-45754.38301
PM7_Dipole_Debye	3.94126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-1.4
PM7_COSMO_Area_square_ang	427.88
PM7_COSMO_Volue_cubic_ang	491.26
PM7_Electron_Affinity_ev	1.4
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-5.156
PM7_Electronigativity_ev	5.156
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	3.5389158679446218
OPENEYE_Name	4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-(2-nitrophenyl)piperazine-1-carboxamide
SMILES	c1ccc(c(c1)NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)[N+](=O)[O-]
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccccc1[N](=O)O
InChI	1/C21H22N6O5/c1-31-18-11-14-16(12-19(18)32-2)22-13-23-20(14)25-7-9-26(10-8-25)21(28)24-15-5-3-4-6-17(15)27(29)30/h3-6,11-13H,7-10H2,1-2H3,(H,24,28)/f/h24H
InChI_3D	1S/C21H23N6O5/c1-31-18-11-14-16(12-19(18)32-2)22-13-23-20(14)25-7-9-26(10-8-25)21(28)24-15-5-3-4-6-17(15)27(29)30/h3-6,11-13H,7-10H2,1-2H3,(H,24,28)(H,29,30)
AuxInfo	1/1/N:20,21,1,2,3,4,16,17,18,19,5,6,7,8,10,9,11,12,13,14,15,22,23,26,24,25,27,29,28,30,31,32/E:(7,8)(9,10)(29,30)/F:m/E:m/CRV:27.5/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6s8;d3;d4s10;s5;s6d12;s8;;;;s16;s17;;;d7s9;s7d14;s14s16s17;s15s18s19;s10s15;s11;s27;d15;d27;s12s20;s13s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s26;/rC:2.5972,-8.2592,0;3.4603,-8.7643,0;2.5973,-7.2591,0;4.3323,-8.2643,0;.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;4.3413,-7.2592,0;;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;5.2088,-6.7619,0;6.0733,-7.2645,0;1.7374,-5.759,0;5.2118,-5.7619,0;-.8653,-.5013,0;-.8675,1.5031,0;2.1634,-8.5078,0;3.458,-9.2643,0;2.1647,-7.0084,0;4.7638,-8.5169,0;.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;
Duplicates	CHEMBL105689_t0;CHEMBL105689_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105689_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105689_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105689_t0.sdf