CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02583 (2861)

Formula C₁₇H₂₀N₆O₂

MW 340.38

InChIKey HZTFNSCZLJLPEO-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 33.13904

PM7_Total_Energy_ev -4063.85752

PM7_Electronic_Energy_ev -31988.69949

PM7_Dipole_Debye 5.55228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.853

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 348.19

PM7_COSMO_Volue_cubic_ang 402.35

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 7.853

PM7_Energy_Gap_ev 6.901

PM7_Global_Hardness_ev 3.4505

PM7_Global_Softness_ev 0.2898130705694827

PM7_Chemical_Potential_ev -4.4025

PM7_Electronigativity_ev 4.4025

PM7_Back_Donation_Energy_ev -0.862625

PM7_Electrophilicity_ev 2.808579372554702

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

SMILES c1cc(c(cc1OC)CN(c2cc3c(nc2)nc(nc3N)N)C)OC

Canonical_SMILES COc1ccc(cc1CN(c1cnc2c(c1)c(N)nc(n2)N)C)OC

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

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

AuxInfo 1/1/N:14,15,16,1,2,4,3,5,17,7,8,9,6,10,12,11,13,21,22,18,20,19,23,24,25/F:m/rA:45cCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s3d5;s1d4;s2d7;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:4.3292,-.5034,0;4.3319,.5017,0;-.8736,1.5102,0;2.5942,-.4988,0;;-1.739,1.0035,0;2.5969,.5064,0;-.0013,1.0057,0;3.4604,-.9986,0;3.4658,1.0118,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;.8643,2.5059,0;2.5903,-2.4963,0;4.3358,2.5094,0;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;3.4577,-1.9986,0;3.4685,2.0118,0;4.7612,-.7552,0;4.7663,.7493,0;-.8749,2.0102,0;2.1609,-.7483,0;.433,-.2501,0;1.3643,2.5061,0;.3643,2.5058,0;.8642,3.0059,0;2.8392,-2.93,0;2.3415,-2.0626,0;2.1567,-2.7451,0;4.5847,2.0758,0;4.087,2.9431,0;4.7695,2.7583,0;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 DB02583

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02583.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02583.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02583.sdf

Formula	C₁₇H₂₀N₆O₂
MW	340.38
InChIKey	HZTFNSCZLJLPEO-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	33.13904
PM7_Total_Energy_ev	-4063.85752
PM7_Electronic_Energy_ev	-31988.69949
PM7_Dipole_Debye	5.55228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.853
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	348.19
PM7_COSMO_Volue_cubic_ang	402.35
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	7.853
PM7_Energy_Gap_ev	6.901
PM7_Global_Hardness_ev	3.4505
PM7_Global_Softness_ev	0.2898130705694827
PM7_Chemical_Potential_ev	-4.4025
PM7_Electronigativity_ev	4.4025
PM7_Back_Donation_Energy_ev	-0.862625
PM7_Electrophilicity_ev	2.808579372554702
OPENEYE_Name	~{N}6-[(2,5-dimethoxyphenyl)methyl]-~{N}6-methyl-pyrido[2,3-d]pyrimidine-2,4,6-triamine
SMILES	c1cc(c(cc1OC)CN(c2cc3c(nc2)nc(nc3N)N)C)OC
Canonical_SMILES	COc1ccc(cc1CN(c1cnc2c(c1)c(N)nc(n2)N)C)OC
InChI	1/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)/f/h18-19H2
InChI_3D	1S/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
AuxInfo	1/1/N:14,15,16,1,2,4,3,5,17,7,8,9,6,10,12,11,13,21,22,18,20,19,23,24,25/F:m/rA:45cCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s3d5;s1d4;s2d7;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:4.3292,-.5034,0;4.3319,.5017,0;-.8736,1.5102,0;2.5942,-.4988,0;;-1.739,1.0035,0;2.5969,.5064,0;-.0013,1.0057,0;3.4604,-.9986,0;3.4658,1.0118,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;.8643,2.5059,0;2.5903,-2.4963,0;4.3358,2.5094,0;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;3.4577,-1.9986,0;3.4685,2.0118,0;4.7612,-.7552,0;4.7663,.7493,0;-.8749,2.0102,0;2.1609,-.7483,0;.433,-.2501,0;1.3643,2.5061,0;.3643,2.5058,0;.8642,3.0059,0;2.8392,-2.93,0;2.3415,-2.0626,0;2.1567,-2.7451,0;4.5847,2.0758,0;4.087,2.9431,0;4.7695,2.7583,0;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	DB02583
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02583.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02583.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02583.sdf