CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100716_s0 (758)

Formula C₁₉H₂₈N₆O

MW 356.47

InChIKey QRWBKJRYFMHWON-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

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 2.73

logP 4.1297

PSA 88.33

MR 113.218

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.13508

PM7_Total_Energy_ev -4123.73791

PM7_Electronic_Energy_ev -35707.41591

PM7_Dipole_Debye 3.25726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.291

PM7_LUMO_Energy_ev 0.037

PM7_COSMO_Area_square_ang 384.53

PM7_COSMO_Volue_cubic_ang 452.9

PM7_Electron_Affinity_ev -0.037

PM7_Ionization_Energy_ev 7.291

PM7_Energy_Gap_ev 7.328

PM7_Global_Hardness_ev 3.664

PM7_Global_Softness_ev 0.27292576419213976

PM7_Chemical_Potential_ev -3.627

PM7_Electronigativity_ev 3.627

PM7_Back_Donation_Energy_ev -0.916

PM7_Electrophilicity_ev 1.7951868176855894

OPENEYE_Name (6~{R})-6-(4-methoxyphenyl)-~{N}4,~{N}4-dipropyl-5,6,7,8-tetrahydropteridine-2,4-diamine

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

Canonical_SMILES CCCN(c1nc(N)nc2c1N[C@@H](CN2)c1ccc(cc1)OC)CCC

InChI 1/C19H28N6O/c1-4-10-25(11-5-2)18-16-17(23-19(20)24-18)21-12-15(22-16)13-6-8-14(26-3)9-7-13/h6-9,15,22H,4-5,10-12H2,1-3H3,(H3,20,21,23,24)/f/h21H,20H2

InChI_3D 1S/C19H28N6O/c1-4-10-25(11-5-2)18-16-17(23-19(20)24-18)21-12-15(22-16)13-6-8-14(26-3)9-7-13/h6-9,15,22H,4-5,10-12H2,1-3H3,(H3,20,21,23,24)/t15-/m0/s1

AuxInfo 1/1/N:13,14,15,16,17,1,2,3,4,18,19,11,5,7,12,6,8,9,10,24,23,22,20,21,25,26/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;;;s5s11;;;;s13;s14;s16;s17;s8d10;d9s10;s6s12;s8s11;s10;s9s18s19;s7s15;s1;s2;s3;s4;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;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;0,1.0057,0;;5.2016,-2.9992,0;.0054,-2.9986,0;-5.3309,.0555,0;4.3356,-2.4991,0;.8715,-2.4987,0;3.4696,-1.999,0;1.7376,-1.9988,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;4.3394,1.5081,0;2.6037,-1.4989,0;-4.6889,.8222,0;-2.1914,-.9357,0;-1.7423,1.6255,0;-3.6735,-.6769,0;-3.2241,1.8864,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;5.4516,-2.5662,0;4.9515,-3.4322,0;5.6346,-3.2493,0;-.2445,-2.5655,0;.2554,-3.4316,0;-.4276,-3.2485,0;-5.7142,.3766,0;-4.9476,-.2655,0;-5.652,-.3278,0;4.0856,-2.9321,0;4.5857,-2.0661,0;1.1215,-2.9317,0;.6216,-2.0657,0;3.2196,-2.432,0;3.7197,-1.566,0;1.9875,-2.4318,0;1.4876,-1.5658,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates CHEMBL100716_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100716_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100716_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100716_s0.sdf

Formula	C₁₉H₂₈N₆O
MW	356.47
InChIKey	QRWBKJRYFMHWON-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
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	2.73
logP	4.1297
PSA	88.33
MR	113.218
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.13508
PM7_Total_Energy_ev	-4123.73791
PM7_Electronic_Energy_ev	-35707.41591
PM7_Dipole_Debye	3.25726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.291
PM7_LUMO_Energy_ev	0.037
PM7_COSMO_Area_square_ang	384.53
PM7_COSMO_Volue_cubic_ang	452.9
PM7_Electron_Affinity_ev	-0.037
PM7_Ionization_Energy_ev	7.291
PM7_Energy_Gap_ev	7.328
PM7_Global_Hardness_ev	3.664
PM7_Global_Softness_ev	0.27292576419213976
PM7_Chemical_Potential_ev	-3.627
PM7_Electronigativity_ev	3.627
PM7_Back_Donation_Energy_ev	-0.916
PM7_Electrophilicity_ev	1.7951868176855894
OPENEYE_Name	(6~{R})-6-(4-methoxyphenyl)-~{N}4,~{N}4-dipropyl-5,6,7,8-tetrahydropteridine-2,4-diamine
SMILES	c1cc(ccc1C2CNc3c(c(nc(n3)N)N(CCC)CCC)N2)OC
Canonical_SMILES	CCCN(c1nc(N)nc2c1N[C@@H](CN2)c1ccc(cc1)OC)CCC
InChI	1/C19H28N6O/c1-4-10-25(11-5-2)18-16-17(23-19(20)24-18)21-12-15(22-16)13-6-8-14(26-3)9-7-13/h6-9,15,22H,4-5,10-12H2,1-3H3,(H3,20,21,23,24)/f/h21H,20H2
InChI_3D	1S/C19H28N6O/c1-4-10-25(11-5-2)18-16-17(23-19(20)24-18)21-12-15(22-16)13-6-8-14(26-3)9-7-13/h6-9,15,22H,4-5,10-12H2,1-3H3,(H3,20,21,23,24)/t15-/m0/s1
AuxInfo	1/1/N:13,14,15,16,17,1,2,3,4,18,19,11,5,7,12,6,8,9,10,24,23,22,20,21,25,26/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;;;s5s11;;;;s13;s14;s16;s17;s8d10;d9s10;s6s12;s8s11;s10;s9s18s19;s7s15;s1;s2;s3;s4;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;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;0,1.0057,0;;5.2016,-2.9992,0;.0054,-2.9986,0;-5.3309,.0555,0;4.3356,-2.4991,0;.8715,-2.4987,0;3.4696,-1.999,0;1.7376,-1.9988,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;4.3394,1.5081,0;2.6037,-1.4989,0;-4.6889,.8222,0;-2.1914,-.9357,0;-1.7423,1.6255,0;-3.6735,-.6769,0;-3.2241,1.8864,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;5.4516,-2.5662,0;4.9515,-3.4322,0;5.6346,-3.2493,0;-.2445,-2.5655,0;.2554,-3.4316,0;-.4276,-3.2485,0;-5.7142,.3766,0;-4.9476,-.2655,0;-5.652,-.3278,0;4.0856,-2.9321,0;4.5857,-2.0661,0;1.1215,-2.9317,0;.6216,-2.0657,0;3.2196,-2.432,0;3.7197,-1.566,0;1.9875,-2.4318,0;1.4876,-1.5658,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	CHEMBL100716_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100716_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100716_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100716_s0.sdf