CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02427 (2697)

Formula C₁₈H₂₁N₅O₂

MW 339.4

InChIKey YBJANOUTWRTBDK-AWIDAIFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 3.6102

PSA 99.52

MR 100.025

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.93653

PM7_Total_Energy_ev -4014.52428

PM7_Electronic_Energy_ev -31910.85976

PM7_Dipole_Debye 3.65483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.582

PM7_LUMO_Energy_ev -0.668

PM7_COSMO_Area_square_ang 351.05

PM7_COSMO_Volue_cubic_ang 408.41

PM7_Electron_Affinity_ev 0.668

PM7_Ionization_Energy_ev 7.582

PM7_Energy_Gap_ev 6.914

PM7_Global_Hardness_ev 3.457

PM7_Global_Softness_ev 0.2892681515765114

PM7_Chemical_Potential_ev -4.125

PM7_Electronigativity_ev 4.125

PM7_Back_Donation_Energy_ev -0.86425

PM7_Electrophilicity_ev 2.461039195834539

OPENEYE_Name ~{N}6-[(2,5-dimethoxyphenyl)methyl]-~{N}6-methyl-quinazoline-2,4,6-triamine

SMILES c1cc(cc2c1nc(nc2N)N)N(C)Cc3cc(ccc3OC)OC

Canonical_SMILES COc1ccc(cc1CN(c1ccc2c(c1)c(N)nc(n2)N)C)OC

InChI 1/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)/f/h19-20H2

InChI_3D 1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)

AuxInfo 1/1/N:15,16,17,2,3,1,4,6,5,18,8,10,11,7,9,12,13,14,21,22,19,20,23,24,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s6;s1d7;s2d5;s3d6;s4d8;s7;;;;;s8;s9d14;d13s14;s13;s14;s10s15s18;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;s21;s22;s22;/rC:.8679,1.5135,0;0,1.0056,0;-4.3323,1.504,0;-4.3338,.4988,0;.8679,-.4977,0;-2.5973,1.5014,0;1.7371,0,0;-2.5988,.4962,0;1.7358,1.0056,0;;-3.4641,2.0002,0;-3.4671,-.0102,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8638,-1.5013,0;-2.5958,3.4989,0;-4.3353,-1.5089,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;-.8653,-.5013,0;-3.4626,3.0002,0;-3.4685,-1.0102,0;.8679,2.0135,0;-.4337,1.2543,0;-4.7646,1.7552,0;-4.7679,.2507,0;.8677,-.9977,0;-2.1643,1.7514,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.3465,3.0655,0;-2.8452,3.9323,0;-2.1624,3.7483,0;-4.5847,-1.0755,0;-4.086,-1.9423,0;-4.7687,-1.7583,0;-1.9814,-.4359,0;-1.4827,.4308,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.7725,1.2583,0;4.3392,2.0082,0;

Duplicates DB02427

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02427.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02427.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02427.sdf

Formula	C₁₈H₂₁N₅O₂
MW	339.4
InChIKey	YBJANOUTWRTBDK-AWIDAIFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	3.6102
PSA	99.52
MR	100.025
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.93653
PM7_Total_Energy_ev	-4014.52428
PM7_Electronic_Energy_ev	-31910.85976
PM7_Dipole_Debye	3.65483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.582
PM7_LUMO_Energy_ev	-0.668
PM7_COSMO_Area_square_ang	351.05
PM7_COSMO_Volue_cubic_ang	408.41
PM7_Electron_Affinity_ev	0.668
PM7_Ionization_Energy_ev	7.582
PM7_Energy_Gap_ev	6.914
PM7_Global_Hardness_ev	3.457
PM7_Global_Softness_ev	0.2892681515765114
PM7_Chemical_Potential_ev	-4.125
PM7_Electronigativity_ev	4.125
PM7_Back_Donation_Energy_ev	-0.86425
PM7_Electrophilicity_ev	2.461039195834539
OPENEYE_Name	~{N}6-[(2,5-dimethoxyphenyl)methyl]-~{N}6-methyl-quinazoline-2,4,6-triamine
SMILES	c1cc(cc2c1nc(nc2N)N)N(C)Cc3cc(ccc3OC)OC
Canonical_SMILES	COc1ccc(cc1CN(c1ccc2c(c1)c(N)nc(n2)N)C)OC
InChI	1/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)/f/h19-20H2
InChI_3D	1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
AuxInfo	1/1/N:15,16,17,2,3,1,4,6,5,18,8,10,11,7,9,12,13,14,21,22,19,20,23,24,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s6;s1d7;s2d5;s3d6;s4d8;s7;;;;;s8;s9d14;d13s14;s13;s14;s10s15s18;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;s21;s22;s22;/rC:.8679,1.5135,0;0,1.0056,0;-4.3323,1.504,0;-4.3338,.4988,0;.8679,-.4977,0;-2.5973,1.5014,0;1.7371,0,0;-2.5988,.4962,0;1.7358,1.0056,0;;-3.4641,2.0002,0;-3.4671,-.0102,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8638,-1.5013,0;-2.5958,3.4989,0;-4.3353,-1.5089,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;-.8653,-.5013,0;-3.4626,3.0002,0;-3.4685,-1.0102,0;.8679,2.0135,0;-.4337,1.2543,0;-4.7646,1.7552,0;-4.7679,.2507,0;.8677,-.9977,0;-2.1643,1.7514,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.3465,3.0655,0;-2.8452,3.9323,0;-2.1624,3.7483,0;-4.5847,-1.0755,0;-4.086,-1.9423,0;-4.7687,-1.7583,0;-1.9814,-.4359,0;-1.4827,.4308,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.7725,1.2583,0;4.3392,2.0082,0;
Duplicates	DB02427
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02427.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02427.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02427.sdf