CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00530 (561)

Formula C₂₂H₂₃N₃O₄

MW 393.44

InChIKey AAKJLRGGTJKAMG-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.4781

PSA 74.73

MR 111.399

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.82552

PM7_Total_Energy_ev -4748.53256

PM7_Electronic_Energy_ev -38381.63024

PM7_Dipole_Debye 6.9831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 431.69

PM7_COSMO_Volue_cubic_ang 480.79

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 7.325

PM7_Global_Hardness_ev 3.6625

PM7_Global_Softness_ev 0.27303754266211605

PM7_Chemical_Potential_ev -4.7745

PM7_Electronigativity_ev 4.7745

PM7_Back_Donation_Energy_ev -0.915625

PM7_Electrophilicity_ev 3.1120614675767917

OPENEYE_Name ~{N}-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

SMILES C#Cc1cccc(c1)Nc2c3cc(c(cc3ncn2)OCCOC)OCCOC

Canonical_SMILES COCCOc1cc2c(ncnc2cc1OCCOC)Nc1cccc(c1)C#C

InChI 1/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)/f/h25H

InChI_3D 1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)

AuxInfo 1/1/N:1,17,18,2,3,4,5,21,22,19,20,6,7,8,9,10,13,11,12,14,15,16,23,24,25,28,29,26,27/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;;s2s4d6;d7;d8s11;d5s6;s7;s8d14;s11;;;;;s19;s20;d9s12;s9d16;s13s16;s14s19;s15s20;s17s21;s18s22;s1;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:4.3488,-5.5068,0;4.3474,-4.5068,0;5.2137,-2.0043,0;5.2107,-3.0043,0;4.3432,-1.5016,0;3.4756,-3.0041,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;4.3461,-3.5068,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;2.6038,-.4989,0;-.8594,-4.5013,0;-.8792,5.503,0;-.8638,-1.5013,0;-.8704,2.5031,0;-.8624,-2.5013,0;-.8734,3.503,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8675,1.5031,0;-.8609,-3.5013,0;-.8763,4.503,0;4.3495,-6.0068,0;5.6471,-1.7549,0;5.6437,-3.2543,0;4.3447,-1.0016,0;3.0433,-3.2553,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-.3594,-4.5005,0;-1.3594,-4.502,0;-.8587,-5.0013,0;-.3792,5.5045,0;-1.3792,5.5016,0;-.8807,6.003,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.3734,3.5045,0;-1.3734,3.5016,0;2.1707,-1.7489,0;

Duplicates DB00530

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00530.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00530.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00530.sdf

Formula	C₂₂H₂₃N₃O₄
MW	393.44
InChIKey	AAKJLRGGTJKAMG-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.4781
PSA	74.73
MR	111.399
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.82552
PM7_Total_Energy_ev	-4748.53256
PM7_Electronic_Energy_ev	-38381.63024
PM7_Dipole_Debye	6.9831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	431.69
PM7_COSMO_Volue_cubic_ang	480.79
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	7.325
PM7_Global_Hardness_ev	3.6625
PM7_Global_Softness_ev	0.27303754266211605
PM7_Chemical_Potential_ev	-4.7745
PM7_Electronigativity_ev	4.7745
PM7_Back_Donation_Energy_ev	-0.915625
PM7_Electrophilicity_ev	3.1120614675767917
OPENEYE_Name	~{N}-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
SMILES	C#Cc1cccc(c1)Nc2c3cc(c(cc3ncn2)OCCOC)OCCOC
Canonical_SMILES	COCCOc1cc2c(ncnc2cc1OCCOC)Nc1cccc(c1)C#C
InChI	1/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)/f/h25H
InChI_3D	1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
AuxInfo	1/1/N:1,17,18,2,3,4,5,21,22,19,20,6,7,8,9,10,13,11,12,14,15,16,23,24,25,28,29,26,27/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;;s2s4d6;d7;d8s11;d5s6;s7;s8d14;s11;;;;;s19;s20;d9s12;s9d16;s13s16;s14s19;s15s20;s17s21;s18s22;s1;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:4.3488,-5.5068,0;4.3474,-4.5068,0;5.2137,-2.0043,0;5.2107,-3.0043,0;4.3432,-1.5016,0;3.4756,-3.0041,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;4.3461,-3.5068,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;2.6038,-.4989,0;-.8594,-4.5013,0;-.8792,5.503,0;-.8638,-1.5013,0;-.8704,2.5031,0;-.8624,-2.5013,0;-.8734,3.503,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8675,1.5031,0;-.8609,-3.5013,0;-.8763,4.503,0;4.3495,-6.0068,0;5.6471,-1.7549,0;5.6437,-3.2543,0;4.3447,-1.0016,0;3.0433,-3.2553,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-.3594,-4.5005,0;-1.3594,-4.502,0;-.8587,-5.0013,0;-.3792,5.5045,0;-1.3792,5.5016,0;-.8807,6.003,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.3734,3.5045,0;-1.3734,3.5016,0;2.1707,-1.7489,0;
Duplicates	DB00530
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00530.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00530.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00530.sdf