CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16125 (12852)

Formula C₂₀H₂₁N₇O₃

MW 407.43

InChIKey KURQKNMKCGYWRJ-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 2.7019

PSA 127

MR 107.984

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.28935

PM7_Total_Energy_ev -4925.58885

PM7_Electronic_Energy_ev -42256.78378

PM7_Dipole_Debye 2.95871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -1.29

PM7_COSMO_Area_square_ang 389.69

PM7_COSMO_Volue_cubic_ang 470.81

PM7_Electron_Affinity_ev 1.29

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 3.420472556194459

OPENEYE_Name 7-(5-methyl-2-furyl)-3-[[6-[[(3~{S})-tetrahydrofuran-3-yl]oxymethyl]-2-pyridyl]methyl]triazolo[4,5-d]pyrimidin-5-amine

SMILES c1cc(nc(c1)COC2CCOC2)Cn3c4c(c(nc(n4)N)c5ccc(o5)C)nn3

Canonical_SMILES Nc1nc(c2ccc(o2)C)c2c(n1)n(nn2)Cc1cccc(n1)CO[C@@H]1COCC1

InChI 1/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/f/h21H2

InChI_3D 1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1

AuxInfo 1/1/N:18,1,3,4,5,2,14,15,19,20,16,11,9,10,17,8,7,6,12,13,27,23,22,24,21,25,26,29,30,28/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;d6;d2s7;s3;d4;d5;s6;;;s14;;s14s16;s11;s9;s10;s6;s7d13;d9s10;d12s13;d21;s12s19s25;s13;s8s11;s15s16;s17s20;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s27;s27;/rC:2.0778,-5.4245,0;-.8107,1.5853,0;1.7689,-4.4734,0;3.0548,-5.6382,0;-.5017,2.5379,0;.868,-.5079,0;;0,1,0;2.4437,-3.7284,0;3.7296,-4.8932,0;.4999,2.5407,0;.868,-1.515,0;-.868,-1.5137,0;8.3945,-5.6991,0;8.6968,-6.6522,0;7.077,-6.6452,0;7.393,-5.6947,0;1.0862,3.3508,0;2.1348,-2.7774,0;4.7065,-5.107,0;1.8258,-.1969,0;-.868,-.5079,0;3.4275,-3.9346,0;0,-2.0116,0;2.4178,-1.0115,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;.8111,1.5856,0;7.887,-7.2395,0;5.6834,-5.3207,0;1.7422,-5.7951,0;-1.286,1.43,0;1.28,-4.3687,0;3.2072,-6.1144,0;-.7962,2.9419,0;8.3448,-5.2015,0;8.8841,-5.5981,0;9.1546,-6.4511,0;8.9456,-7.0859,0;6.8247,-7.0768,0;6.6215,-6.439,0;7.4478,-5.1977,0;.6812,3.644,0;1.3794,3.7558,0;1.4913,3.0576,0;1.6592,-2.9319,0;2.6103,-2.6229,0;4.8134,-4.6185,0;4.5996,-5.5954,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates DB16125

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16125.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16125.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16125.sdf

Formula	C₂₀H₂₁N₇O₃
MW	407.43
InChIKey	KURQKNMKCGYWRJ-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	2.7019
PSA	127
MR	107.984
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.28935
PM7_Total_Energy_ev	-4925.58885
PM7_Electronic_Energy_ev	-42256.78378
PM7_Dipole_Debye	2.95871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-1.29
PM7_COSMO_Area_square_ang	389.69
PM7_COSMO_Volue_cubic_ang	470.81
PM7_Electron_Affinity_ev	1.29
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	3.420472556194459
OPENEYE_Name	7-(5-methyl-2-furyl)-3-[[6-[[(3~{S})-tetrahydrofuran-3-yl]oxymethyl]-2-pyridyl]methyl]triazolo[4,5-d]pyrimidin-5-amine
SMILES	c1cc(nc(c1)COC2CCOC2)Cn3c4c(c(nc(n4)N)c5ccc(o5)C)nn3
Canonical_SMILES	Nc1nc(c2ccc(o2)C)c2c(n1)n(nn2)Cc1cccc(n1)CO[C@@H]1COCC1
InChI	1/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/f/h21H2
InChI_3D	1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1
AuxInfo	1/1/N:18,1,3,4,5,2,14,15,19,20,16,11,9,10,17,8,7,6,12,13,27,23,22,24,21,25,26,29,30,28/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;d6;d2s7;s3;d4;d5;s6;;;s14;;s14s16;s11;s9;s10;s6;s7d13;d9s10;d12s13;d21;s12s19s25;s13;s8s11;s15s16;s17s20;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s27;s27;/rC:2.0778,-5.4245,0;-.8107,1.5853,0;1.7689,-4.4734,0;3.0548,-5.6382,0;-.5017,2.5379,0;.868,-.5079,0;;0,1,0;2.4437,-3.7284,0;3.7296,-4.8932,0;.4999,2.5407,0;.868,-1.515,0;-.868,-1.5137,0;8.3945,-5.6991,0;8.6968,-6.6522,0;7.077,-6.6452,0;7.393,-5.6947,0;1.0862,3.3508,0;2.1348,-2.7774,0;4.7065,-5.107,0;1.8258,-.1969,0;-.868,-.5079,0;3.4275,-3.9346,0;0,-2.0116,0;2.4178,-1.0115,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;.8111,1.5856,0;7.887,-7.2395,0;5.6834,-5.3207,0;1.7422,-5.7951,0;-1.286,1.43,0;1.28,-4.3687,0;3.2072,-6.1144,0;-.7962,2.9419,0;8.3448,-5.2015,0;8.8841,-5.5981,0;9.1546,-6.4511,0;8.9456,-7.0859,0;6.8247,-7.0768,0;6.6215,-6.439,0;7.4478,-5.1977,0;.6812,3.644,0;1.3794,3.7558,0;1.4913,3.0576,0;1.6592,-2.9319,0;2.6103,-2.6229,0;4.8134,-4.6185,0;4.5996,-5.5954,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	DB16125
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16125.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16125.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16125.sdf