CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17199 (13396)

Formula C₁₆H₁₇N₃O₂

MW 283.33

InChIKey KVMLMFRXRZLEGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.6161

PSA 51.39

MR 82.673

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.95803

PM7_Total_Energy_ev -3342.38428

PM7_Electronic_Energy_ev -24032.00432

PM7_Dipole_Debye 3.97889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.254

PM7_LUMO_Energy_ev -0.378

PM7_COSMO_Area_square_ang 311.18

PM7_COSMO_Volue_cubic_ang 339.06

PM7_Electron_Affinity_ev 0.378

PM7_Ionization_Energy_ev 8.254

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -4.316

PM7_Electronigativity_ev 4.316

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 2.3651416962925342

OPENEYE_Name ~{N}-(4-methoxyphenyl)-~{N},2,6-trimethyl-furo[2,3-d]pyrimidin-4-amine

SMILES c1cc(ccc1N(c2c3cc(oc3nc(n2)C)C)C)OC

Canonical_SMILES COc1ccc(cc1)N(c1nc(C)nc2c1cc(o2)C)C

InChI 1/C16H17N3O2/c1-10-9-14-15(17-11(2)18-16(14)21-10)19(3)12-5-7-13(20-4)8-6-12/h5-9H,1-4H3

InChI_3D 1S/C16H17N3O2/c1-10-9-14-15(17-11(2)18-16(14)21-10)19(3)12-5-7-13(20-4)8-6-12/h5-9H,1-4H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,9,12,7,8,6,10,11,17,18,19,21,20/E:(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s6;;s9;s12;;;s10d12;d11s12;s7s10s15;s9s11;s8s16;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:.0036,-2.9974,0;-.8631,-1.4944,0;-.8672,-3.4995,0;-1.7339,-1.9965,0;2.6938,-.3125,0;1.736,-.0012,0;.0012,-1.9973,0;-1.7404,-3.0016,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;4.2858,.5024,0;-.8675,1.5032,0;1.7332,-1.9983,0;-2.6072,-4.5012,0;;.868,1.5138,0;.8675,-1.4978,0;2.6938,1.3169,0;-2.6067,-3.5012,0;.4368,-3.247,0;-.8622,-.9944,0;-.866,-3.9995,0;-2.1661,-1.745,0;2.8483,-.788,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;1.9835,-1.5654,0;1.483,-2.4311,0;2.1661,-2.2485,0;-2.1072,-4.5015,0;-3.1072,-4.5009,0;-2.6075,-5.0012,0;

Duplicates DB17199

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17199.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17199.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17199.sdf

Formula	C₁₆H₁₇N₃O₂
MW	283.33
InChIKey	KVMLMFRXRZLEGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.6161
PSA	51.39
MR	82.673
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.95803
PM7_Total_Energy_ev	-3342.38428
PM7_Electronic_Energy_ev	-24032.00432
PM7_Dipole_Debye	3.97889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.254
PM7_LUMO_Energy_ev	-0.378
PM7_COSMO_Area_square_ang	311.18
PM7_COSMO_Volue_cubic_ang	339.06
PM7_Electron_Affinity_ev	0.378
PM7_Ionization_Energy_ev	8.254
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-4.316
PM7_Electronigativity_ev	4.316
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	2.3651416962925342
OPENEYE_Name	~{N}-(4-methoxyphenyl)-~{N},2,6-trimethyl-furo[2,3-d]pyrimidin-4-amine
SMILES	c1cc(ccc1N(c2c3cc(oc3nc(n2)C)C)C)OC
Canonical_SMILES	COc1ccc(cc1)N(c1nc(C)nc2c1cc(o2)C)C
InChI	1/C16H17N3O2/c1-10-9-14-15(17-11(2)18-16(14)21-10)19(3)12-5-7-13(20-4)8-6-12/h5-9H,1-4H3
InChI_3D	1S/C16H17N3O2/c1-10-9-14-15(17-11(2)18-16(14)21-10)19(3)12-5-7-13(20-4)8-6-12/h5-9H,1-4H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,9,12,7,8,6,10,11,17,18,19,21,20/E:(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s6;;s9;s12;;;s10d12;d11s12;s7s10s15;s9s11;s8s16;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:.0036,-2.9974,0;-.8631,-1.4944,0;-.8672,-3.4995,0;-1.7339,-1.9965,0;2.6938,-.3125,0;1.736,-.0012,0;.0012,-1.9973,0;-1.7404,-3.0016,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;4.2858,.5024,0;-.8675,1.5032,0;1.7332,-1.9983,0;-2.6072,-4.5012,0;;.868,1.5138,0;.8675,-1.4978,0;2.6938,1.3169,0;-2.6067,-3.5012,0;.4368,-3.247,0;-.8622,-.9944,0;-.866,-3.9995,0;-2.1661,-1.745,0;2.8483,-.788,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;1.9835,-1.5654,0;1.483,-2.4311,0;2.1661,-2.2485,0;-2.1072,-4.5015,0;-3.1072,-4.5009,0;-2.6075,-5.0012,0;
Duplicates	DB17199
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17199.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17199.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17199.sdf