CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101104_s0 (1173)

Formula C₁₈H₂₄N₆O

MW 340.43

InChIKey SNIABRNTKGTIIB-BUKGPZPNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 3.5586

PSA 88.33

MR 109.232

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.34289

PM7_Total_Energy_ev -3946.75214

PM7_Electronic_Energy_ev -32651.10352

PM7_Dipole_Debye 3.13428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.363

PM7_LUMO_Energy_ev 0.021

PM7_COSMO_Area_square_ang 360.35

PM7_COSMO_Volue_cubic_ang 408.96

PM7_Electron_Affinity_ev -0.021

PM7_Ionization_Energy_ev 7.363

PM7_Energy_Gap_ev 7.384

PM7_Global_Hardness_ev 3.692

PM7_Global_Softness_ev 0.27085590465872156

PM7_Chemical_Potential_ev -3.671

PM7_Electronigativity_ev 3.671

PM7_Back_Donation_Energy_ev -0.923

PM7_Electrophilicity_ev 1.8250597237269772

OPENEYE_Name (6~{R})-6-(4-methoxyphenyl)-4-(1-piperidyl)-5,6,7,8-tetrahydropteridin-2-amine

SMILES c1cc(ccc1C2CNc3c(c(nc(n3)N)N4CCCCC4)N2)OC

Canonical_SMILES COc1ccc(cc1)[C@@H]1CNc2c(N1)c(nc(n2)N)N1CCCCC1

InChI 1/C18H24N6O/c1-25-13-7-5-12(6-8-13)14-11-20-16-15(21-14)17(23-18(19)22-16)24-9-3-2-4-10-24/h5-8,14,21H,2-4,9-11H2,1H3,(H3,19,20,22,23)/f/h20H,19H2

InChI_3D 1S/C18H24N6O/c1-25-13-7-5-12(6-8-13)14-11-20-16-15(21-14)17(23-18(19)22-16)24-9-3-2-4-10-24/h5-8,14,21H,2-4,9-11H2,1H3,(H3,19,20,22,23)/t14-/m0/s1

AuxInfo 1/1/N:18,11,12,13,1,2,3,4,14,15,16,5,7,17,6,8,9,10,24,22,21,19,20,23,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;;;s11;s11;s12;s13;;s5s16;;s8d10;d9s10;s6s17;s8s16;s9s14s15;s10;s7s18;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s21;s22;s24;s24;/rC:-2.3636,-.4663,0;-2.0639,1.2426,0;-3.3536,-.2927,0;-3.054,1.4163,0;-1.7237,.3023,0;1.7371,0,0;-3.7039,.6495,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6034,-4.2593,0;1.7359,-3.7617,0;3.4709,-3.7619,0;1.736,-2.7565,0;3.471,-2.7567,0;0,1.0057,0;;-5.3309,.0555,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6036,-2.2489,0;4.3394,1.5081,0;-4.6889,.8222,0;-2.1914,-.9357,0;-1.7423,1.6255,0;-3.6735,-.6769,0;-3.2241,1.8864,0;2.9243,-4.6427,0;2.2823,-4.6426,0;1.5658,-4.2319,0;1.2434,-3.6753,0;3.9634,-3.6756,0;3.641,-4.2321,0;1.2438,-2.8442,0;1.5632,-2.2873,0;3.6439,-2.2876,0;3.9633,-2.8446,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;-5.7142,.3766,0;-4.9476,-.2655,0;-5.652,-.3278,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates CHEMBL101104_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101104_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101104_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101104_s0.sdf

Formula	C₁₈H₂₄N₆O
MW	340.43
InChIKey	SNIABRNTKGTIIB-BUKGPZPNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	3.5586
PSA	88.33
MR	109.232
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.34289
PM7_Total_Energy_ev	-3946.75214
PM7_Electronic_Energy_ev	-32651.10352
PM7_Dipole_Debye	3.13428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.363
PM7_LUMO_Energy_ev	0.021
PM7_COSMO_Area_square_ang	360.35
PM7_COSMO_Volue_cubic_ang	408.96
PM7_Electron_Affinity_ev	-0.021
PM7_Ionization_Energy_ev	7.363
PM7_Energy_Gap_ev	7.384
PM7_Global_Hardness_ev	3.692
PM7_Global_Softness_ev	0.27085590465872156
PM7_Chemical_Potential_ev	-3.671
PM7_Electronigativity_ev	3.671
PM7_Back_Donation_Energy_ev	-0.923
PM7_Electrophilicity_ev	1.8250597237269772
OPENEYE_Name	(6~{R})-6-(4-methoxyphenyl)-4-(1-piperidyl)-5,6,7,8-tetrahydropteridin-2-amine
SMILES	c1cc(ccc1C2CNc3c(c(nc(n3)N)N4CCCCC4)N2)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H]1CNc2c(N1)c(nc(n2)N)N1CCCCC1
InChI	1/C18H24N6O/c1-25-13-7-5-12(6-8-13)14-11-20-16-15(21-14)17(23-18(19)22-16)24-9-3-2-4-10-24/h5-8,14,21H,2-4,9-11H2,1H3,(H3,19,20,22,23)/f/h20H,19H2
InChI_3D	1S/C18H24N6O/c1-25-13-7-5-12(6-8-13)14-11-20-16-15(21-14)17(23-18(19)22-16)24-9-3-2-4-10-24/h5-8,14,21H,2-4,9-11H2,1H3,(H3,19,20,22,23)/t14-/m0/s1
AuxInfo	1/1/N:18,11,12,13,1,2,3,4,14,15,16,5,7,17,6,8,9,10,24,22,21,19,20,23,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;;;s11;s11;s12;s13;;s5s16;;s8d10;d9s10;s6s17;s8s16;s9s14s15;s10;s7s18;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s21;s22;s24;s24;/rC:-2.3636,-.4663,0;-2.0639,1.2426,0;-3.3536,-.2927,0;-3.054,1.4163,0;-1.7237,.3023,0;1.7371,0,0;-3.7039,.6495,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6034,-4.2593,0;1.7359,-3.7617,0;3.4709,-3.7619,0;1.736,-2.7565,0;3.471,-2.7567,0;0,1.0057,0;;-5.3309,.0555,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6036,-2.2489,0;4.3394,1.5081,0;-4.6889,.8222,0;-2.1914,-.9357,0;-1.7423,1.6255,0;-3.6735,-.6769,0;-3.2241,1.8864,0;2.9243,-4.6427,0;2.2823,-4.6426,0;1.5658,-4.2319,0;1.2434,-3.6753,0;3.9634,-3.6756,0;3.641,-4.2321,0;1.2438,-2.8442,0;1.5632,-2.2873,0;3.6439,-2.2876,0;3.9633,-2.8446,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;-5.7142,.3766,0;-4.9476,-.2655,0;-5.652,-.3278,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	CHEMBL101104_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101104_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101104_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101104_s0.sdf