CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183053 (97934)

Formula C₁₃H₁₅N₃O₂

MW 245.28

InChIKey XQSBWVVYASKPKQ-YGPBECBDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 2.248

PSA 70.26

MR 68.8734

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.86597

PM7_Total_Energy_ev -2947.65267

PM7_Electronic_Energy_ev -18886.07565

PM7_Dipole_Debye 4.04069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -0.087

PM7_COSMO_Area_square_ang 281.51

PM7_COSMO_Volue_cubic_ang 295.25

PM7_Electron_Affinity_ev 0.087

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 8.836

PM7_Global_Hardness_ev 4.418

PM7_Global_Softness_ev 0.22634676324128564

PM7_Chemical_Potential_ev -4.505

PM7_Electronigativity_ev 4.505

PM7_Back_Donation_Energy_ev -1.1045

PM7_Electrophilicity_ev 2.2968566093254865

OPENEYE_Name 2-methoxy-6-[(4-methoxyphenyl)methyl]pyrimidin-4-amine

SMILES c1cc(ccc1Cc2cc(nc(n2)OC)N)OC

Canonical_SMILES COc1ccc(cc1)Cc1cc(N)nc(n1)OC

InChI 1/C13H15N3O2/c1-17-11-5-3-9(4-6-11)7-10-8-12(14)16-13(15-10)18-2/h3-6,8H,7H2,1-2H3,(H2,14,15,16)/f/h14H2

InChI_3D 1S/C13H15N3O2/c1-17-11-5-3-9(4-6-11)7-10-8-12(14)16-13(15-10)18-2/h3-6,8H,7H2,1-2H3,(H2,14,15,16)

AuxInfo 1/1/N:11,12,1,2,3,4,13,5,6,8,7,9,10,16,14,15,17,18/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;;;s6s8;s8d10;d9s10;s9;s7s11;s10s12;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s16;s16;/rC:-2.5981,1.4951,0;-1.7349,3.0001,0;-3.4701,1.9952,0;-2.6069,3.5002,0;;-1.7349,2.0001,0;-3.4789,3.0003,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-5.2109,2.9953,0;4.1174,1.3732,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-4.3464,3.4978,0;3.2529,1.8757,0;-2.5959,.9951,0;-1.3023,3.2507,0;-3.9016,1.7426,0;-2.6069,4.0002,0;-.4327,-.2506,0;-4.9597,2.563,0;-5.4622,3.4275,0;-5.6432,2.744,0;4.3687,1.8055,0;3.8662,.9409,0;4.5497,1.122,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;.4344,-1.7476,0;

Duplicates ChEBI183053

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183053.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183053.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183053.sdf

Formula	C₁₃H₁₅N₃O₂
MW	245.28
InChIKey	XQSBWVVYASKPKQ-YGPBECBDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	2.248
PSA	70.26
MR	68.8734
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.86597
PM7_Total_Energy_ev	-2947.65267
PM7_Electronic_Energy_ev	-18886.07565
PM7_Dipole_Debye	4.04069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-0.087
PM7_COSMO_Area_square_ang	281.51
PM7_COSMO_Volue_cubic_ang	295.25
PM7_Electron_Affinity_ev	0.087
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	8.836
PM7_Global_Hardness_ev	4.418
PM7_Global_Softness_ev	0.22634676324128564
PM7_Chemical_Potential_ev	-4.505
PM7_Electronigativity_ev	4.505
PM7_Back_Donation_Energy_ev	-1.1045
PM7_Electrophilicity_ev	2.2968566093254865
OPENEYE_Name	2-methoxy-6-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
SMILES	c1cc(ccc1Cc2cc(nc(n2)OC)N)OC
Canonical_SMILES	COc1ccc(cc1)Cc1cc(N)nc(n1)OC
InChI	1/C13H15N3O2/c1-17-11-5-3-9(4-6-11)7-10-8-12(14)16-13(15-10)18-2/h3-6,8H,7H2,1-2H3,(H2,14,15,16)/f/h14H2
InChI_3D	1S/C13H15N3O2/c1-17-11-5-3-9(4-6-11)7-10-8-12(14)16-13(15-10)18-2/h3-6,8H,7H2,1-2H3,(H2,14,15,16)
AuxInfo	1/1/N:11,12,1,2,3,4,13,5,6,8,7,9,10,16,14,15,17,18/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;;;s6s8;s8d10;d9s10;s9;s7s11;s10s12;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s16;s16;/rC:-2.5981,1.4951,0;-1.7349,3.0001,0;-3.4701,1.9952,0;-2.6069,3.5002,0;;-1.7349,2.0001,0;-3.4789,3.0003,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-5.2109,2.9953,0;4.1174,1.3732,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-4.3464,3.4978,0;3.2529,1.8757,0;-2.5959,.9951,0;-1.3023,3.2507,0;-3.9016,1.7426,0;-2.6069,4.0002,0;-.4327,-.2506,0;-4.9597,2.563,0;-5.4622,3.4275,0;-5.6432,2.744,0;4.3687,1.8055,0;3.8662,.9409,0;4.5497,1.122,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;.4344,-1.7476,0;
Duplicates	ChEBI183053
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183053.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183053.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183053.sdf