CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14985_t1 (12166)

Formula C₁₇H₁₅N₄O₄

MW 339.33

InChIKey FJYRBJKWDXVHHO-PENPVUCSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.0131

PSA 116.56

MR 89.6477

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.3726

PM7_Total_Energy_ev -4216.00156

PM7_Electronic_Energy_ev -30008.65749

PM7_Dipole_Debye 34.68019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.871

PM7_LUMO_Energy_ev 1.087

PM7_COSMO_Area_square_ang 351.13

PM7_COSMO_Volue_cubic_ang 389.12

PM7_Electron_Affinity_ev -1.087

PM7_Ionization_Energy_ev 4.871

PM7_Energy_Gap_ev 5.958

PM7_Global_Hardness_ev 2.979

PM7_Global_Softness_ev 0.3356831151393085

PM7_Chemical_Potential_ev -1.892

PM7_Electronigativity_ev 1.892

PM7_Back_Donation_Energy_ev -0.74475

PM7_Electrophilicity_ev 0.6008163813360188

OPENEYE_Name 2-[[7-oxo-5-(2-phenylethyl)-3~{H}-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetate

SMILES c1ccc(cc1)CCc2cc(=O)c(c3n2[nH]cn3)C(=O)NCC(=O)[O-]

Canonical_SMILES OC(=O)CNC(=O)c1c(=O)cc(n2c1nc[nH]2)CCc1ccccc1

InChI 1/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10H,6-7,9H2,(H,18,25)(H,19,20)(H,23,24)/p-1/fC17H15N4O4/h18,20H/q-1

InChI_3D 1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10H,6-7,9H2,(H,18,25)(H,19,20)(H,23,24)

AuxInfo 1/1/N:1,2,3,4,5,15,16,9,17,6,7,12,11,14,10,8,13,21,18,19,20,24,23,25,22/E:(2,3)(4,5)(23,24)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNOOOO-HHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8;s9s10;d9;s10;;s7;s12s15;s14;d6s8;s6;s8s12s19;s13s17;d13;d14;d11;s14;s1;s2;s3;s4;s5;s6;s9;s15;s15;s16;s16;s17;s17;s19;s21;/rC:.868,5.5183,0;1.7355,5.0208,0;.0005,5.0208,0;1.7355,4.0156,0;.0005,4.0156,0;3.2858,-.5036,0;.868,3.5079,0;1.736,-1.0071,0;;.868,-1.5037,0;0,-1.0058,0;.868,.5079,0;.8674,-2.5037,0;1.7321,-5.0042,0;.868,2.5079,0;.868,1.5079,0;1.7326,-4.0042,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;1.7332,-3.0042,0;.0011,-3.0032,0;.8657,-5.5037,0;-.8653,-1.507,0;2.5978,-5.5047,0;.868,6.0183,0;2.1682,5.2714,0;-.4321,5.2714,0;2.1692,3.7669,0;-.4332,3.7669,0;3.7858,-.5036,0;-.4337,.2487,0;1.368,2.5079,0;.368,2.5079,0;.368,1.5079,0;1.368,1.5079,0;1.2326,-4.0039,0;2.2326,-4.0045,0;2.8483,.7865,0;2.1663,-2.7544,0;

Duplicates DB14985_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14985_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14985_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14985_t1.sdf

Formula	C₁₇H₁₅N₄O₄
MW	339.33
InChIKey	FJYRBJKWDXVHHO-PENPVUCSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.0131
PSA	116.56
MR	89.6477
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.3726
PM7_Total_Energy_ev	-4216.00156
PM7_Electronic_Energy_ev	-30008.65749
PM7_Dipole_Debye	34.68019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.871
PM7_LUMO_Energy_ev	1.087
PM7_COSMO_Area_square_ang	351.13
PM7_COSMO_Volue_cubic_ang	389.12
PM7_Electron_Affinity_ev	-1.087
PM7_Ionization_Energy_ev	4.871
PM7_Energy_Gap_ev	5.958
PM7_Global_Hardness_ev	2.979
PM7_Global_Softness_ev	0.3356831151393085
PM7_Chemical_Potential_ev	-1.892
PM7_Electronigativity_ev	1.892
PM7_Back_Donation_Energy_ev	-0.74475
PM7_Electrophilicity_ev	0.6008163813360188
OPENEYE_Name	2-[[7-oxo-5-(2-phenylethyl)-3~{H}-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetate
SMILES	c1ccc(cc1)CCc2cc(=O)c(c3n2[nH]cn3)C(=O)NCC(=O)[O-]
Canonical_SMILES	OC(=O)CNC(=O)c1c(=O)cc(n2c1nc[nH]2)CCc1ccccc1
InChI	1/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10H,6-7,9H2,(H,18,25)(H,19,20)(H,23,24)/p-1/fC17H15N4O4/h18,20H/q-1
InChI_3D	1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10H,6-7,9H2,(H,18,25)(H,19,20)(H,23,24)
AuxInfo	1/1/N:1,2,3,4,5,15,16,9,17,6,7,12,11,14,10,8,13,21,18,19,20,24,23,25,22/E:(2,3)(4,5)(23,24)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNOOOO-HHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8;s9s10;d9;s10;;s7;s12s15;s14;d6s8;s6;s8s12s19;s13s17;d13;d14;d11;s14;s1;s2;s3;s4;s5;s6;s9;s15;s15;s16;s16;s17;s17;s19;s21;/rC:.868,5.5183,0;1.7355,5.0208,0;.0005,5.0208,0;1.7355,4.0156,0;.0005,4.0156,0;3.2858,-.5036,0;.868,3.5079,0;1.736,-1.0071,0;;.868,-1.5037,0;0,-1.0058,0;.868,.5079,0;.8674,-2.5037,0;1.7321,-5.0042,0;.868,2.5079,0;.868,1.5079,0;1.7326,-4.0042,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;1.7332,-3.0042,0;.0011,-3.0032,0;.8657,-5.5037,0;-.8653,-1.507,0;2.5978,-5.5047,0;.868,6.0183,0;2.1682,5.2714,0;-.4321,5.2714,0;2.1692,3.7669,0;-.4332,3.7669,0;3.7858,-.5036,0;-.4337,.2487,0;1.368,2.5079,0;.368,2.5079,0;.368,1.5079,0;1.368,1.5079,0;1.2326,-4.0039,0;2.2326,-4.0045,0;2.8483,.7865,0;2.1663,-2.7544,0;
Duplicates	DB14985_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14985_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14985_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14985_t1.sdf