CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03987 (4277)

Formula C₁₇H₂₀N₆O₂

MW 340.38

InChIKey XWCCXDBXMCTZPW-SHHGZXMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 3.0052

PSA 112.41

MR 97.8198

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.78306

PM7_Total_Energy_ev -4063.95373

PM7_Electronic_Energy_ev -31971.82489

PM7_Dipole_Debye 4.84874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.875

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 348.44

PM7_COSMO_Volue_cubic_ang 400.23

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 7.875

PM7_Energy_Gap_ev 6.967

PM7_Global_Hardness_ev 3.4835

PM7_Global_Softness_ev 0.2870676044208411

PM7_Chemical_Potential_ev -4.3915

PM7_Electronigativity_ev 4.3915

PM7_Back_Donation_Energy_ev -0.870875

PM7_Electrophilicity_ev 2.768088452705612

OPENEYE_Name ~{N}6-[(3,5-dimethoxyphenyl)methyl]-~{N}6-methyl-pyrido[2,3-d]pyrimidine-2,4,6-triamine

SMILES c1c2c(ncc1N(C)Cc3cc(cc(c3)OC)OC)nc(nc2N)N

Canonical_SMILES COc1cc(cc(c1)OC)CN(c1cnc2c(c1)c(N)nc(n2)N)C

InChI 1/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)/f/h18-19H2

InChI_3D 1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)

AuxInfo 1/1/N:14,15,16,2,3,1,4,5,17,7,8,9,10,6,12,11,13,21,22,18,20,19,23,24,25/E:(2,3)(4,5)(12,13)(24,25)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2s3;s1d5;s2d4;d3s4;s6;s6;;;;;s7;s5d11;s11d13;d12s13;s12;s13;s8s14s17;s9s15;s10s16;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;s21;s22;s22;/rC:-.8736,1.5102,0;3.4636,1.0054,0;2.5986,-.4988,0;4.3336,-.4958,0;;-1.739,1.0035,0;2.5969,.5064,0;-.0013,1.0057,0;4.3319,.5094,0;3.467,-1.005,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;.8643,2.5059,0;6.0639,.5149,0;2.6036,-2.5065,0;1.7308,1.0062,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-4.3401,-.5034,0;.8646,1.5059,0;5.1963,1.0121,0;3.4687,-2.005,0;-.8749,2.0102,0;3.4627,1.5054,0;2.1653,-.7483,0;4.7678,-.7438,0;.433,-.2501,0;1.3643,2.5061,0;.3643,2.5058,0;.8642,3.0059,0;5.8153,.0811,0;6.3126,.9487,0;6.4978,.2663,0;2.3528,-2.0739,0;2.8543,-2.9391,0;2.171,-2.7572,0;1.4809,.5731,0;1.9806,1.4392,0;-3.0399,2.7613,0;-2.1739,2.7613,0;-4.3394,-1.0034,0;-4.7735,-.254,0;

Duplicates DB03987

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03987.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03987.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03987.sdf

Formula	C₁₇H₂₀N₆O₂
MW	340.38
InChIKey	XWCCXDBXMCTZPW-SHHGZXMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	3.0052
PSA	112.41
MR	97.8198
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.78306
PM7_Total_Energy_ev	-4063.95373
PM7_Electronic_Energy_ev	-31971.82489
PM7_Dipole_Debye	4.84874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.875
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	348.44
PM7_COSMO_Volue_cubic_ang	400.23
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	7.875
PM7_Energy_Gap_ev	6.967
PM7_Global_Hardness_ev	3.4835
PM7_Global_Softness_ev	0.2870676044208411
PM7_Chemical_Potential_ev	-4.3915
PM7_Electronigativity_ev	4.3915
PM7_Back_Donation_Energy_ev	-0.870875
PM7_Electrophilicity_ev	2.768088452705612
OPENEYE_Name	~{N}6-[(3,5-dimethoxyphenyl)methyl]-~{N}6-methyl-pyrido[2,3-d]pyrimidine-2,4,6-triamine
SMILES	c1c2c(ncc1N(C)Cc3cc(cc(c3)OC)OC)nc(nc2N)N
Canonical_SMILES	COc1cc(cc(c1)OC)CN(c1cnc2c(c1)c(N)nc(n2)N)C
InChI	1/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)/f/h18-19H2
InChI_3D	1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
AuxInfo	1/1/N:14,15,16,2,3,1,4,5,17,7,8,9,10,6,12,11,13,21,22,18,20,19,23,24,25/E:(2,3)(4,5)(12,13)(24,25)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2s3;s1d5;s2d4;d3s4;s6;s6;;;;;s7;s5d11;s11d13;d12s13;s12;s13;s8s14s17;s9s15;s10s16;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;s21;s22;s22;/rC:-.8736,1.5102,0;3.4636,1.0054,0;2.5986,-.4988,0;4.3336,-.4958,0;;-1.739,1.0035,0;2.5969,.5064,0;-.0013,1.0057,0;4.3319,.5094,0;3.467,-1.005,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;.8643,2.5059,0;6.0639,.5149,0;2.6036,-2.5065,0;1.7308,1.0062,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-4.3401,-.5034,0;.8646,1.5059,0;5.1963,1.0121,0;3.4687,-2.005,0;-.8749,2.0102,0;3.4627,1.5054,0;2.1653,-.7483,0;4.7678,-.7438,0;.433,-.2501,0;1.3643,2.5061,0;.3643,2.5058,0;.8642,3.0059,0;5.8153,.0811,0;6.3126,.9487,0;6.4978,.2663,0;2.3528,-2.0739,0;2.8543,-2.9391,0;2.171,-2.7572,0;1.4809,.5731,0;1.9806,1.4392,0;-3.0399,2.7613,0;-2.1739,2.7613,0;-4.3394,-1.0034,0;-4.7735,-.254,0;
Duplicates	DB03987
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03987.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03987.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03987.sdf