CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09206 (8859)

Formula C₂₀H₂₉N₅O₆

MW 435.48

InChIKey YNZXWQJZEDLQEG-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.52

logP 1.8514

PSA 132.5

MR 121.78

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.62399

PM7_Total_Energy_ev -5549.5568

PM7_Electronic_Energy_ev -47359.0313

PM7_Dipole_Debye 4.94435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.083

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 446.93

PM7_COSMO_Volue_cubic_ang 513.97

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.083

PM7_Energy_Gap_ev 7.244

PM7_Global_Hardness_ev 3.622

PM7_Global_Softness_ev 0.27609055770292656

PM7_Chemical_Potential_ev -4.461

PM7_Electronigativity_ev 4.461

PM7_Back_Donation_Energy_ev -0.9055

PM7_Electrophilicity_ev 2.747172970734401

OPENEYE_Name (2-hydroxy-2-methyl-propyl) 4-(4-amino-6,7,8-trimethoxy-quinazolin-2-yl)piperazine-1-carboxylate

SMILES c1c2c(c(c(c1OC)OC)OC)nc(nc2N)N3CCN(CC3)C(=O)OCC(C)(C)O

Canonical_SMILES COc1c(OC)c(OC)cc2c1nc(nc2N)N1CCN(CC1)C(=O)OCC(O)(C)C

InChI 1/C20H29N5O6/c1-20(2,27)11-31-19(26)25-8-6-24(7-9-25)18-22-14-12(17(21)23-18)10-13(28-3)15(29-4)16(14)30-5/h10,27H,6-9,11H2,1-5H3,(H2,21,22,23)/f/h21H2

InChI_3D 1S/C20H29N5O6/c1-20(2,27)11-31-19(26)25-8-6-24(7-9-25)18-22-14-12(17(21)23-18)10-13(28-3)15(29-4)16(14)30-5/h10,27H,6-9,11H2,1-5H3,(H2,21,22,23)

AuxInfo 1/1/N:14,15,16,18,17,10,11,12,13,1,19,2,4,3,6,5,7,8,9,20,25,21,22,23,24,26,27,28,30,29,31/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;;;;;s10;s11;;;;;;;s14s15s19;s3d8;d7s8;s8s10s11;s9s12s13;s7;d9;s20;s4s16;s5s17;s6s18;s9s19;s1;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s25;s25;s27;/rC:.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;.8679,1.5135,0;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9458,3.0141,0;5.2042,1.006,0;4.3363,2.5082,0;6.0744,1.5089,0;5.2066,3.011,0;10.044,2.649,0;10.4096,4.0152,0;-.8638,-1.5013,0;1.7339,3.0135,0;-1.732,1.0005,0;8.6779,3.0146,0;9.5437,3.5149,0;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;9.0435,4.3808,0;-.8653,-.5013,0;.8679,2.5135,0;-.8675,1.5031,0;7.812,2.5144,0;.8677,-.9977,0;4.8822,.6235,0;5.5253,.6228,0;4.1647,2.9778,0;3.8441,2.4203,0;6.2447,1.0388,0;6.5672,1.594,0;5.5264,3.3953,0;4.8843,3.3933,0;9.6111,2.3989,0;10.4769,2.8992,0;10.2941,2.2161,0;10.6597,3.5822,0;10.1595,4.4481,0;10.8425,4.2653,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;1.9839,2.5805,0;1.4839,3.4465,0;2.1669,3.2635,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;8.4277,3.4476,0;8.928,2.5817,0;3.0367,-1.7489,0;2.1707,-1.7489,0;9.2933,4.8139,0;

Duplicates DB09206

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09206.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09206.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09206.sdf

Formula	C₂₀H₂₉N₅O₆
MW	435.48
InChIKey	YNZXWQJZEDLQEG-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.52
logP	1.8514
PSA	132.5
MR	121.78
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.62399
PM7_Total_Energy_ev	-5549.5568
PM7_Electronic_Energy_ev	-47359.0313
PM7_Dipole_Debye	4.94435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.083
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	446.93
PM7_COSMO_Volue_cubic_ang	513.97
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.083
PM7_Energy_Gap_ev	7.244
PM7_Global_Hardness_ev	3.622
PM7_Global_Softness_ev	0.27609055770292656
PM7_Chemical_Potential_ev	-4.461
PM7_Electronigativity_ev	4.461
PM7_Back_Donation_Energy_ev	-0.9055
PM7_Electrophilicity_ev	2.747172970734401
OPENEYE_Name	(2-hydroxy-2-methyl-propyl) 4-(4-amino-6,7,8-trimethoxy-quinazolin-2-yl)piperazine-1-carboxylate
SMILES	c1c2c(c(c(c1OC)OC)OC)nc(nc2N)N3CCN(CC3)C(=O)OCC(C)(C)O
Canonical_SMILES	COc1c(OC)c(OC)cc2c1nc(nc2N)N1CCN(CC1)C(=O)OCC(O)(C)C
InChI	1/C20H29N5O6/c1-20(2,27)11-31-19(26)25-8-6-24(7-9-25)18-22-14-12(17(21)23-18)10-13(28-3)15(29-4)16(14)30-5/h10,27H,6-9,11H2,1-5H3,(H2,21,22,23)/f/h21H2
InChI_3D	1S/C20H29N5O6/c1-20(2,27)11-31-19(26)25-8-6-24(7-9-25)18-22-14-12(17(21)23-18)10-13(28-3)15(29-4)16(14)30-5/h10,27H,6-9,11H2,1-5H3,(H2,21,22,23)
AuxInfo	1/1/N:14,15,16,18,17,10,11,12,13,1,19,2,4,3,6,5,7,8,9,20,25,21,22,23,24,26,27,28,30,29,31/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;;;;;s10;s11;;;;;;;s14s15s19;s3d8;d7s8;s8s10s11;s9s12s13;s7;d9;s20;s4s16;s5s17;s6s18;s9s19;s1;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s25;s25;s27;/rC:.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;.8679,1.5135,0;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9458,3.0141,0;5.2042,1.006,0;4.3363,2.5082,0;6.0744,1.5089,0;5.2066,3.011,0;10.044,2.649,0;10.4096,4.0152,0;-.8638,-1.5013,0;1.7339,3.0135,0;-1.732,1.0005,0;8.6779,3.0146,0;9.5437,3.5149,0;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;9.0435,4.3808,0;-.8653,-.5013,0;.8679,2.5135,0;-.8675,1.5031,0;7.812,2.5144,0;.8677,-.9977,0;4.8822,.6235,0;5.5253,.6228,0;4.1647,2.9778,0;3.8441,2.4203,0;6.2447,1.0388,0;6.5672,1.594,0;5.5264,3.3953,0;4.8843,3.3933,0;9.6111,2.3989,0;10.4769,2.8992,0;10.2941,2.2161,0;10.6597,3.5822,0;10.1595,4.4481,0;10.8425,4.2653,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;1.9839,2.5805,0;1.4839,3.4465,0;2.1669,3.2635,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;8.4277,3.4476,0;8.928,2.5817,0;3.0367,-1.7489,0;2.1707,-1.7489,0;9.2933,4.8139,0;
Duplicates	DB09206
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09206.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09206.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09206.sdf