CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14985_t0 (12165)

Formula C₁₇H₁₆N₄O₄

MW 340.34

InChIKey NALAUGMPMIVAOW-LRQUTDIWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 1.4254

PSA 116.82

MR 88.845

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.85102

PM7_Total_Energy_ev -4228.82394

PM7_Electronic_Energy_ev -30396.51591

PM7_Dipole_Debye 6.79314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.752

PM7_LUMO_Energy_ev -1.285

PM7_COSMO_Area_square_ang 349.71

PM7_COSMO_Volue_cubic_ang 389.11

PM7_Electron_Affinity_ev 1.285

PM7_Ionization_Energy_ev 9.752

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -5.5185

PM7_Electronigativity_ev 5.5185

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 3.596768896893823

OPENEYE_Name 2-[[7-hydroxy-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid

SMILES c1ccc(cc1)CCc2cc(c(c3n2ncn3)C(=O)NCC(=O)O)O

Canonical_SMILES OC(=O)CNC(=O)c1c(O)cc(n2c1ncn2)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/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)/f/h18,23H

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/h1-5,8,10,22H,6-7,9H2,(H,18,25)(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:1,2,3,4,5,15,16,9,17,6,7,12,11,14,10,8,13,21,18,19,20,24,25,23,22/E:(2,3)(4,5)/rA:41nCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;s8;s9d10;d9;s10;;s7;s12s15;s14;s6d8;d6;s8s12s19;s13s17;d13;d14;s11;s14;s1;s2;s3;s4;s5;s6;s9;s15;s15;s16;s16;s17;s17;s21;s24;s25;/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;2.1663,-2.7544,0;-.8646,-2.007,0;2.5975,-6.0047,0;

Duplicates DB14985_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14985_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14985_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14985_t0.sdf

Formula	C₁₇H₁₆N₄O₄
MW	340.34
InChIKey	NALAUGMPMIVAOW-LRQUTDIWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	1.4254
PSA	116.82
MR	88.845
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.85102
PM7_Total_Energy_ev	-4228.82394
PM7_Electronic_Energy_ev	-30396.51591
PM7_Dipole_Debye	6.79314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.752
PM7_LUMO_Energy_ev	-1.285
PM7_COSMO_Area_square_ang	349.71
PM7_COSMO_Volue_cubic_ang	389.11
PM7_Electron_Affinity_ev	1.285
PM7_Ionization_Energy_ev	9.752
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-5.5185
PM7_Electronigativity_ev	5.5185
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	3.596768896893823
OPENEYE_Name	2-[[7-hydroxy-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid
SMILES	c1ccc(cc1)CCc2cc(c(c3n2ncn3)C(=O)NCC(=O)O)O
Canonical_SMILES	OC(=O)CNC(=O)c1c(O)cc(n2c1ncn2)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/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)/f/h18,23H
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/h1-5,8,10,22H,6-7,9H2,(H,18,25)(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:1,2,3,4,5,15,16,9,17,6,7,12,11,14,10,8,13,21,18,19,20,24,25,23,22/E:(2,3)(4,5)/rA:41nCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;s8;s9d10;d9;s10;;s7;s12s15;s14;s6d8;d6;s8s12s19;s13s17;d13;d14;s11;s14;s1;s2;s3;s4;s5;s6;s9;s15;s15;s16;s16;s17;s17;s21;s24;s25;/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;2.1663,-2.7544,0;-.8646,-2.007,0;2.5975,-6.0047,0;
Duplicates	DB14985_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14985_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14985_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14985_t0.sdf