CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00590_s0 (647)

Formula C₂₃H₂₅N₅O₅

MW 451.48

InChIKey RUZYUOTYCVRMRZ-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.3019

PSA 112.27

MR 128.584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.71892

PM7_Total_Energy_ev -5567.75984

PM7_Electronic_Energy_ev -47072.33965

PM7_Dipole_Debye 5.39968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.309

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 449.66

PM7_COSMO_Volue_cubic_ang 508.54

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.309

PM7_Energy_Gap_ev 7.401

PM7_Global_Hardness_ev 3.7005

PM7_Global_Softness_ev 0.2702337521956492

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -0.925125

PM7_Electrophilicity_ev 2.8696490001351167

OPENEYE_Name [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

SMILES c1ccc2c(c1)OCC(O2)C(=O)N3CCN(CC3)c4nc5cc(c(cc5c(n4)N)OC)OC

Canonical_SMILES COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)[C@H]1COc2c(O1)cccc2

InChI 1/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/f/h24H2

InChI_3D 1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/t20-/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,4,18,19,16,17,5,6,20,7,8,9,10,11,12,21,13,15,14,28,24,25,27,26,29,32,33,30,31/E:(7,8)(9,10)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6s7;d3;d4s9;s5;s6d11;s7;;;;;s16;s17;;s15s20;;;s8d14;d13s14;s14s16s17;s15s18s19;s13;d15;s9s20;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s28;s28;/rC:12.0702,1.8965,0;11.7269,.9512,0;11.4279,2.6701,0;10.7412,.7796,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;10.4387,2.4891,0;10.0942,1.5442,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9458,3.0141,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;8.8062,3.0844,0;8.4616,2.1396,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;2.6037,-1.4989,0;6.9455,4.0141,0;9.7983,3.2608,0;9.1092,1.3712,0;-.8653,-.5013,0;-.8675,1.5031,0;12.5628,1.9822,0;12.048,.5679,0;11.5986,3.14,0;10.5707,.3096,0;.8677,-.9977,0;.8679,2.0135,0;3.8441,2.4203,0;4.1647,2.9778,0;5.5253,.6228,0;4.8822,.6235,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0388,0;8.8058,3.5844,0;8.3138,3.1712,0;8.1407,1.7561,0;-.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;3.0367,-1.7489,0;2.1707,-1.7489,0;

Duplicates DB00590_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00590_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00590_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00590_s0.sdf

Formula	C₂₃H₂₅N₅O₅
MW	451.48
InChIKey	RUZYUOTYCVRMRZ-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.3019
PSA	112.27
MR	128.584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.71892
PM7_Total_Energy_ev	-5567.75984
PM7_Electronic_Energy_ev	-47072.33965
PM7_Dipole_Debye	5.39968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.309
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	449.66
PM7_COSMO_Volue_cubic_ang	508.54
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.309
PM7_Energy_Gap_ev	7.401
PM7_Global_Hardness_ev	3.7005
PM7_Global_Softness_ev	0.2702337521956492
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-0.925125
PM7_Electrophilicity_ev	2.8696490001351167
OPENEYE_Name	[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILES	c1ccc2c(c1)OCC(O2)C(=O)N3CCN(CC3)c4nc5cc(c(cc5c(n4)N)OC)OC
Canonical_SMILES	COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)[C@H]1COc2c(O1)cccc2
InChI	1/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/f/h24H2
InChI_3D	1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/t20-/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,4,18,19,16,17,5,6,20,7,8,9,10,11,12,21,13,15,14,28,24,25,27,26,29,32,33,30,31/E:(7,8)(9,10)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6s7;d3;d4s9;s5;s6d11;s7;;;;;s16;s17;;s15s20;;;s8d14;d13s14;s14s16s17;s15s18s19;s13;d15;s9s20;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s28;s28;/rC:12.0702,1.8965,0;11.7269,.9512,0;11.4279,2.6701,0;10.7412,.7796,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;10.4387,2.4891,0;10.0942,1.5442,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9458,3.0141,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;8.8062,3.0844,0;8.4616,2.1396,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;2.6037,-1.4989,0;6.9455,4.0141,0;9.7983,3.2608,0;9.1092,1.3712,0;-.8653,-.5013,0;-.8675,1.5031,0;12.5628,1.9822,0;12.048,.5679,0;11.5986,3.14,0;10.5707,.3096,0;.8677,-.9977,0;.8679,2.0135,0;3.8441,2.4203,0;4.1647,2.9778,0;5.5253,.6228,0;4.8822,.6235,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0388,0;8.8058,3.5844,0;8.3138,3.1712,0;8.1407,1.7561,0;-.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;3.0367,-1.7489,0;2.1707,-1.7489,0;
Duplicates	DB00590_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00590_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00590_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00590_s0.sdf