CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01157 (1355)

Formula C₁₉H₂₃N₅O₃

MW 369.42

InChIKey NOYPYLRCIDNJJB-WAVZXACUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.9759

PSA 117.54

MR 106.582

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.13553

PM7_Total_Energy_ev -4459.62997

PM7_Electronic_Energy_ev -35324.94597

PM7_Dipole_Debye 4.69886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.001

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 389.81

PM7_COSMO_Volue_cubic_ang 434.46

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 8.001

PM7_Energy_Gap_ev 7.071

PM7_Global_Hardness_ev 3.5355

PM7_Global_Softness_ev 0.282845424975251

PM7_Chemical_Potential_ev -4.4655

PM7_Electronigativity_ev 4.4655

PM7_Back_Donation_Energy_ev -0.883875

PM7_Electrophilicity_ev 2.8200665040305473

OPENEYE_Name 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine

SMILES c1cc2c(c(c1CNc3cc(c(c(c3)OC)OC)OC)C)c(nc(n2)N)N

Canonical_SMILES COc1cc(NCc2ccc3c(c2C)c(N)nc(n3)N)cc(c1OC)OC

InChI 1/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/f/h20-21H2

InChI_3D 1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)

AuxInfo 1/1/N:15,16,17,18,1,2,3,4,19,7,6,9,8,10,11,5,12,13,14,22,23,24,20,21,25,26,27/E:(2,3)(7,8)(14,15)(25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s5d6;s2d5;d3s4;s3;d4;d10s11;s5;;s7;;;;s6;s8d14;d13s14;s13;s14;s9s19;s10s16;s11s17;s12s18;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s22;s23;s23;s24;/rC:0,1.0056,0;.8679,1.5135,0;-2.5959,-2.5013,0;-.8609,-2.4988,0;1.7371,0,0;;.8679,-.4977,0;1.7358,1.0056,0;-1.7291,-2.0025,0;-2.5944,-3.5065,0;-.8594,-3.504,0;-1.7262,-4.0129,0;2.6038,-.4989,0;3.4735,1.0079,0;.8676,-1.4977,0;-4.3265,-3.5039,0;.0132,-5.0001,0;-2.59,-5.5142,0;-.8653,-.5013,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;4.3394,1.5082,0;-1.7306,-1.0025,0;-3.4612,-4.0052,0;.0088,-4.0001,0;-1.7247,-5.0129,0;-.4337,1.2543,0;.8679,2.0135,0;-3.0289,-2.2513,0;-.4286,-2.2475,0;.3676,-1.4975,0;.8674,-1.9977,0;1.3676,-1.4979,0;-4.0758,-3.0713,0;-4.5771,-3.9366,0;-4.7591,-3.2533,0;-.4868,-5.0023,0;.5132,-4.9979,0;.0154,-5.5001,0;-2.8406,-5.0816,0;-3.0227,-5.7648,0;-2.3394,-5.9468,0;-1.1159,-.0686,0;-.6147,-.9339,0;3.0367,-2.4989,0;2.1706,-2.4989,0;4.7725,1.2583,0;4.3392,2.0082,0;-2.164,-.7532,0;

Duplicates DB01157

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01157.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01157.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01157.sdf

Formula	C₁₉H₂₃N₅O₃
MW	369.42
InChIKey	NOYPYLRCIDNJJB-WAVZXACUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.9759
PSA	117.54
MR	106.582
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.13553
PM7_Total_Energy_ev	-4459.62997
PM7_Electronic_Energy_ev	-35324.94597
PM7_Dipole_Debye	4.69886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.001
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	389.81
PM7_COSMO_Volue_cubic_ang	434.46
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	8.001
PM7_Energy_Gap_ev	7.071
PM7_Global_Hardness_ev	3.5355
PM7_Global_Softness_ev	0.282845424975251
PM7_Chemical_Potential_ev	-4.4655
PM7_Electronigativity_ev	4.4655
PM7_Back_Donation_Energy_ev	-0.883875
PM7_Electrophilicity_ev	2.8200665040305473
OPENEYE_Name	5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
SMILES	c1cc2c(c(c1CNc3cc(c(c(c3)OC)OC)OC)C)c(nc(n2)N)N
Canonical_SMILES	COc1cc(NCc2ccc3c(c2C)c(N)nc(n3)N)cc(c1OC)OC
InChI	1/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/f/h20-21H2
InChI_3D	1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
AuxInfo	1/1/N:15,16,17,18,1,2,3,4,19,7,6,9,8,10,11,5,12,13,14,22,23,24,20,21,25,26,27/E:(2,3)(7,8)(14,15)(25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s5d6;s2d5;d3s4;s3;d4;d10s11;s5;;s7;;;;s6;s8d14;d13s14;s13;s14;s9s19;s10s16;s11s17;s12s18;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s22;s23;s23;s24;/rC:0,1.0056,0;.8679,1.5135,0;-2.5959,-2.5013,0;-.8609,-2.4988,0;1.7371,0,0;;.8679,-.4977,0;1.7358,1.0056,0;-1.7291,-2.0025,0;-2.5944,-3.5065,0;-.8594,-3.504,0;-1.7262,-4.0129,0;2.6038,-.4989,0;3.4735,1.0079,0;.8676,-1.4977,0;-4.3265,-3.5039,0;.0132,-5.0001,0;-2.59,-5.5142,0;-.8653,-.5013,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;4.3394,1.5082,0;-1.7306,-1.0025,0;-3.4612,-4.0052,0;.0088,-4.0001,0;-1.7247,-5.0129,0;-.4337,1.2543,0;.8679,2.0135,0;-3.0289,-2.2513,0;-.4286,-2.2475,0;.3676,-1.4975,0;.8674,-1.9977,0;1.3676,-1.4979,0;-4.0758,-3.0713,0;-4.5771,-3.9366,0;-4.7591,-3.2533,0;-.4868,-5.0023,0;.5132,-4.9979,0;.0154,-5.5001,0;-2.8406,-5.0816,0;-3.0227,-5.7648,0;-2.3394,-5.9468,0;-1.1159,-.0686,0;-.6147,-.9339,0;3.0367,-2.4989,0;2.1706,-2.4989,0;4.7725,1.2583,0;4.3392,2.0082,0;-2.164,-.7532,0;
Duplicates	DB01157
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01157.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01157.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01157.sdf