CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08770 (8400)

Formula C₁₆H₁₅N₇O₂

MW 337.34

InChIKey PWTBZOIUWZOPFT-VRGMUVNCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.3759

PSA 127.39

MR 91.3061

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.7788

PM7_Total_Energy_ev -4058.36063

PM7_Electronic_Energy_ev -28535.97451

PM7_Dipole_Debye 4.95395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -0.709

PM7_COSMO_Area_square_ang 356.76

PM7_COSMO_Volue_cubic_ang 378.47

PM7_Electron_Affinity_ev 0.709

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -4.8525

PM7_Electronigativity_ev 4.8525

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 2.841408983950766

OPENEYE_Name 4-[2-[[7-amino-2-(2-furyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol

SMILES c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCc4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)CCNc1nc(N)n2c(n1)nc(n2)c1ccco1

InChI 1/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)/f/h18H,17H2

InChI_3D 1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)

AuxInfo 1/1/N:1,6,2,3,4,5,15,16,7,8,9,10,11,14,13,12,22,23,17,20,19,18,21,25,24/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;;;;s8;s15;s11d12;d11;s12d13;s13d14;s12s14s18;s14;s13s16;s7s10;s9;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s22;s22;s23;s25;/rC:5.8282,1.0039,0;.0071,-3.9975,0;-1.7279,-3.9999,0;.0085,-5.0027,0;-1.7265,-5.0051,0;4.8753,1.312,0;5.8271,.004,0;-.8611,-3.5012,0;-.8583,-5.5116,0;4.2858,.5023,0;3.2858,.5022,0;1.736,-.0013,0;;.868,1.5137,0;-.8625,-2.5012,0;-.8639,-1.5012,0;2.6938,-.3126,0;2.6938,1.3168,0;.868,-.4979,0;0,1.0058,0;1.736,1.0058,0;.868,2.5137,0;-.8653,-.5012,0;4.8772,-.3098,0;-.8569,-6.5116,0;6.2327,1.2978,0;.4394,-3.7463,0;-2.1609,-3.7499,0;.4426,-5.2508,0;-2.1599,-5.2545,0;4.7207,1.7875,0;6.2321,-.2892,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;.435,2.7637,0;1.301,2.7637,0;-1.2987,-.2518,0;-.4235,-6.761,0;

Duplicates DB08770

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08770.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08770.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08770.sdf

Formula	C₁₆H₁₅N₇O₂
MW	337.34
InChIKey	PWTBZOIUWZOPFT-VRGMUVNCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.3759
PSA	127.39
MR	91.3061
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.7788
PM7_Total_Energy_ev	-4058.36063
PM7_Electronic_Energy_ev	-28535.97451
PM7_Dipole_Debye	4.95395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-0.709
PM7_COSMO_Area_square_ang	356.76
PM7_COSMO_Volue_cubic_ang	378.47
PM7_Electron_Affinity_ev	0.709
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-4.8525
PM7_Electronigativity_ev	4.8525
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	2.841408983950766
OPENEYE_Name	4-[2-[[7-amino-2-(2-furyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol
SMILES	c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCc4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)CCNc1nc(N)n2c(n1)nc(n2)c1ccco1
InChI	1/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)/f/h18H,17H2
InChI_3D	1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
AuxInfo	1/1/N:1,6,2,3,4,5,15,16,7,8,9,10,11,14,13,12,22,23,17,20,19,18,21,25,24/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;;;;s8;s15;s11d12;d11;s12d13;s13d14;s12s14s18;s14;s13s16;s7s10;s9;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s22;s22;s23;s25;/rC:5.8282,1.0039,0;.0071,-3.9975,0;-1.7279,-3.9999,0;.0085,-5.0027,0;-1.7265,-5.0051,0;4.8753,1.312,0;5.8271,.004,0;-.8611,-3.5012,0;-.8583,-5.5116,0;4.2858,.5023,0;3.2858,.5022,0;1.736,-.0013,0;;.868,1.5137,0;-.8625,-2.5012,0;-.8639,-1.5012,0;2.6938,-.3126,0;2.6938,1.3168,0;.868,-.4979,0;0,1.0058,0;1.736,1.0058,0;.868,2.5137,0;-.8653,-.5012,0;4.8772,-.3098,0;-.8569,-6.5116,0;6.2327,1.2978,0;.4394,-3.7463,0;-2.1609,-3.7499,0;.4426,-5.2508,0;-2.1599,-5.2545,0;4.7207,1.7875,0;6.2321,-.2892,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;.435,2.7637,0;1.301,2.7637,0;-1.2987,-.2518,0;-.4235,-6.761,0;
Duplicates	DB08770
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08770.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08770.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08770.sdf