CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186190 (100738)

Formula C₁₃H₁₆N₄O₃

MW 276.29

InChIKey HWBPOLWLLFXEJY-KHCWMJRFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 2.117

PSA 116.51

MR 75.3008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.68143

PM7_Total_Energy_ev -3442.54691

PM7_Electronic_Energy_ev -23524.9436

PM7_Dipole_Debye 4.40188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -0.13

PM7_COSMO_Area_square_ang 293.3

PM7_COSMO_Volue_cubic_ang 321.13

PM7_Electron_Affinity_ev 0.13

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 8.775

PM7_Global_Hardness_ev 4.3875

PM7_Global_Softness_ev 0.22792022792022792

PM7_Chemical_Potential_ev -4.5175

PM7_Electronigativity_ev 4.5175

PM7_Back_Donation_Energy_ev -1.096875

PM7_Electrophilicity_ev 2.325675925925926

OPENEYE_Name 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenol

SMILES c1c(cc(c(c1O)OC)OC)Cc2cnc(nc2N)N

Canonical_SMILES COc1c(O)cc(cc1OC)Cc1cnc(nc1N)N

InChI 1/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)/f/h14-15H2

InChI_3D 1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)

AuxInfo 1/1/N:11,12,13,1,2,3,4,5,6,7,8,9,10,16,17,14,15,18,19,20/F:m/rA:36nCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;d3;s1;d2;d6s7;s5;;;;s4s5;s3d10;d9s10;s9;s10;s6;s7s11;s8s12;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s16;s16;s17;s17;s18;/rC:-2.596,-.5011,0;-1.7264,-2.0024,0;0,1.0051,0;-1.7307,-1.0024,0;;-3.4658,-1.0049,0;-2.5962,-2.5062,0;-3.4703,-2.01,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7237,-4.0025,0;-5.2024,-2.0124,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.331,-.5035,0;-2.5919,-3.5062,0;-4.3357,-2.5112,0;-2.5959,-.0011,0;-1.2927,-2.2512,0;-.4337,1.2538,0;-1.4756,-3.5684,0;-1.9718,-4.4365,0;-1.2896,-4.2506,0;-4.953,-1.579,0;-5.4518,-2.4458,0;-5.6357,-1.763,0;-.6147,-.9339,0;-1.1159,-.0685,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;-4.3302,-.0035,0;

Duplicates ChEBI186190

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186190.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186190.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186190.sdf

Formula	C₁₃H₁₆N₄O₃
MW	276.29
InChIKey	HWBPOLWLLFXEJY-KHCWMJRFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	2.117
PSA	116.51
MR	75.3008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.68143
PM7_Total_Energy_ev	-3442.54691
PM7_Electronic_Energy_ev	-23524.9436
PM7_Dipole_Debye	4.40188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-0.13
PM7_COSMO_Area_square_ang	293.3
PM7_COSMO_Volue_cubic_ang	321.13
PM7_Electron_Affinity_ev	0.13
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	8.775
PM7_Global_Hardness_ev	4.3875
PM7_Global_Softness_ev	0.22792022792022792
PM7_Chemical_Potential_ev	-4.5175
PM7_Electronigativity_ev	4.5175
PM7_Back_Donation_Energy_ev	-1.096875
PM7_Electrophilicity_ev	2.325675925925926
OPENEYE_Name	5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenol
SMILES	c1c(cc(c(c1O)OC)OC)Cc2cnc(nc2N)N
Canonical_SMILES	COc1c(O)cc(cc1OC)Cc1cnc(nc1N)N
InChI	1/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)/f/h14-15H2
InChI_3D	1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
AuxInfo	1/1/N:11,12,13,1,2,3,4,5,6,7,8,9,10,16,17,14,15,18,19,20/F:m/rA:36nCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;d3;s1;d2;d6s7;s5;;;;s4s5;s3d10;d9s10;s9;s10;s6;s7s11;s8s12;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s16;s16;s17;s17;s18;/rC:-2.596,-.5011,0;-1.7264,-2.0024,0;0,1.0051,0;-1.7307,-1.0024,0;;-3.4658,-1.0049,0;-2.5962,-2.5062,0;-3.4703,-2.01,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7237,-4.0025,0;-5.2024,-2.0124,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.331,-.5035,0;-2.5919,-3.5062,0;-4.3357,-2.5112,0;-2.5959,-.0011,0;-1.2927,-2.2512,0;-.4337,1.2538,0;-1.4756,-3.5684,0;-1.9718,-4.4365,0;-1.2896,-4.2506,0;-4.953,-1.579,0;-5.4518,-2.4458,0;-5.6357,-1.763,0;-.6147,-.9339,0;-1.1159,-.0685,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;-4.3302,-.0035,0;
Duplicates	ChEBI186190
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186190.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186190.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186190.sdf