CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08145 (7710)

Formula C₁₅H₁₅N₅O₂

MW 297.32

InChIKey LRPHIAJXODIASX-KARVIEMNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 3.0358

PSA 109.17

MR 84.5618

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.23721

PM7_Total_Energy_ev -3564.97701

PM7_Electronic_Energy_ev -25891.82965

PM7_Dipole_Debye 5.37136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 308.61

PM7_COSMO_Volue_cubic_ang 339.71

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 2.8490416351249053

OPENEYE_Name 6-(2,6-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

SMILES c1cc(c(c(c1)OC)c2cc3cnc(nc3nc2N)N)OC

Canonical_SMILES COc1cccc(c1c1cc2cnc(nc2nc1N)N)OC

InChI 1/C15H15N5O2/c1-21-10-4-3-5-11(22-2)12(10)9-6-8-7-18-15(17)20-14(8)19-13(9)16/h3-7H,1-2H3,(H4,16,17,18,19,20)/f/h16-17H2

InChI_3D 1S/C15H15N5O2/c1-21-10-4-3-5-11(22-2)12(10)9-6-8-7-18-15(17)20-14(8)19-13(9)16/h3-7H,1-2H3,(H4,16,17,18,19,20)

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,7,9,10,8,12,11,13,19,20,16,17,18,21,22/E:(1,2)(4,5)(10,11)(21,22)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s4;s7;s2d8;d3s8;s6;d7;;;;d5s13;d11s12;s11d13;s12;s13;s9s14;s10s15;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s19;s19;s20;s20;/rC:3.2458,2.8919,0;2.3767,3.3866,0;3.249,1.8867,0;-.8736,1.5102,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.0013,1.0057,0;1.514,1.8811,0;1.5108,2.8863,0;2.3831,1.3762,0;-1.7377,-.0022,0;;-3.4748,-.0022,0;-.0081,4.7586,0;3.254,-.121,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,-.5,0;1.5154,-.8752,0;-4.3401,-.5034,0;-.0063,3.7586,0;2.3864,.3762,0;3.6776,3.1439,0;2.3751,3.8866,0;3.6835,1.6394,0;-.8749,2.0102,0;-2.6069,2.0113,0;.4919,4.7595,0;-.5081,4.7577,0;-.009,5.2586,0;3.5026,.3128,0;3.0054,-.5548,0;3.6878,-.3696,0;1.9485,-.6252,0;1.5154,-1.3752,0;-4.3394,-1.0034,0;-4.7735,-.254,0;

Duplicates DB08145

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08145.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08145.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08145.sdf

Formula	C₁₅H₁₅N₅O₂
MW	297.32
InChIKey	LRPHIAJXODIASX-KARVIEMNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	3.0358
PSA	109.17
MR	84.5618
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.23721
PM7_Total_Energy_ev	-3564.97701
PM7_Electronic_Energy_ev	-25891.82965
PM7_Dipole_Debye	5.37136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	308.61
PM7_COSMO_Volue_cubic_ang	339.71
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	2.8490416351249053
OPENEYE_Name	6-(2,6-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
SMILES	c1cc(c(c(c1)OC)c2cc3cnc(nc3nc2N)N)OC
Canonical_SMILES	COc1cccc(c1c1cc2cnc(nc2nc1N)N)OC
InChI	1/C15H15N5O2/c1-21-10-4-3-5-11(22-2)12(10)9-6-8-7-18-15(17)20-14(8)19-13(9)16/h3-7H,1-2H3,(H4,16,17,18,19,20)/f/h16-17H2
InChI_3D	1S/C15H15N5O2/c1-21-10-4-3-5-11(22-2)12(10)9-6-8-7-18-15(17)20-14(8)19-13(9)16/h3-7H,1-2H3,(H4,16,17,18,19,20)
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,7,9,10,8,12,11,13,19,20,16,17,18,21,22/E:(1,2)(4,5)(10,11)(21,22)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s4;s7;s2d8;d3s8;s6;d7;;;;d5s13;d11s12;s11d13;s12;s13;s9s14;s10s15;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s19;s19;s20;s20;/rC:3.2458,2.8919,0;2.3767,3.3866,0;3.249,1.8867,0;-.8736,1.5102,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.0013,1.0057,0;1.514,1.8811,0;1.5108,2.8863,0;2.3831,1.3762,0;-1.7377,-.0022,0;;-3.4748,-.0022,0;-.0081,4.7586,0;3.254,-.121,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,-.5,0;1.5154,-.8752,0;-4.3401,-.5034,0;-.0063,3.7586,0;2.3864,.3762,0;3.6776,3.1439,0;2.3751,3.8866,0;3.6835,1.6394,0;-.8749,2.0102,0;-2.6069,2.0113,0;.4919,4.7595,0;-.5081,4.7577,0;-.009,5.2586,0;3.5026,.3128,0;3.0054,-.5548,0;3.6878,-.3696,0;1.9485,-.6252,0;1.5154,-1.3752,0;-4.3394,-1.0034,0;-4.7735,-.254,0;
Duplicates	DB08145
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08145.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08145.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08145.sdf