CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13501 (11261)

Formula C₁₆H₁₄N₂O₃

MW 282.3

InChIKey BYFMCKSPFYVMOU-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 2.548

PSA 64.35

MR 78.5528

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.4769

PM7_Total_Energy_ev -3410.4795

PM7_Electronic_Energy_ev -23103.24872

PM7_Dipole_Debye 3.42405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -0.441

PM7_COSMO_Area_square_ang 305.82

PM7_COSMO_Volue_cubic_ang 330.7

PM7_Electron_Affinity_ev 0.441

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -4.4545

PM7_Electronigativity_ev 4.4545

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 2.4719783543042233

OPENEYE_Name 2-(1-benzylindazol-3-yl)oxyacetic acid

SMILES c1ccc(cc1)Cn2c3ccccc3c(n2)OCC(=O)O

Canonical_SMILES OC(=O)COc1nn(c2c1cccc2)Cc1ccccc1

InChI 1/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)/f/h19H

InChI_3D 1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,15,16,11,10,12,14,13,17,18,19,20,21/E:(2,3)(6,7)(19,20)/F:1,3,4,2,5,7,8,6,9,15,16,11,10,12,14,13,17,18,20,19,21/E:(2,3)(6,7)/rA:35nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11;s14;d13;s12s15s17;d14;s14;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s20;/rC:3.9332,5.1309,0;;4.6045,4.3896,0;2.9544,4.9258,0;0,1.0058,0;.868,-.4979,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,1.5137,0;1.736,-.0013,0;3.3119,3.2189,0;1.736,1.0058,0;2.6938,-.3126,0;4.959,-1.6796,0;3.0029,2.2678,0;3.9809,-1.4716,0;3.2858,.5022,0;2.6938,1.3168,0;5.268,-2.6307,0;5.6282,-.9365,0;3.0028,-1.2637,0;4.0877,5.6064,0;-.4327,-.2506,0;5.0934,4.4943,0;2.6204,5.2979,0;-.4337,1.2545,0;.8677,-.9979,0;4.6295,3.063,0;2.1544,3.8673,0;.868,2.0137,0;3.4784,2.1133,0;2.5273,2.4224,0;3.8769,-1.9607,0;4.0849,-.9826,0;6.1173,-1.0405,0;

Duplicates DB13501

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13501.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13501.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13501.sdf

Formula	C₁₆H₁₄N₂O₃
MW	282.3
InChIKey	BYFMCKSPFYVMOU-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	2.548
PSA	64.35
MR	78.5528
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.4769
PM7_Total_Energy_ev	-3410.4795
PM7_Electronic_Energy_ev	-23103.24872
PM7_Dipole_Debye	3.42405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-0.441
PM7_COSMO_Area_square_ang	305.82
PM7_COSMO_Volue_cubic_ang	330.7
PM7_Electron_Affinity_ev	0.441
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-4.4545
PM7_Electronigativity_ev	4.4545
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	2.4719783543042233
OPENEYE_Name	2-(1-benzylindazol-3-yl)oxyacetic acid
SMILES	c1ccc(cc1)Cn2c3ccccc3c(n2)OCC(=O)O
Canonical_SMILES	OC(=O)COc1nn(c2c1cccc2)Cc1ccccc1
InChI	1/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)/f/h19H
InChI_3D	1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,15,16,11,10,12,14,13,17,18,19,20,21/E:(2,3)(6,7)(19,20)/F:1,3,4,2,5,7,8,6,9,15,16,11,10,12,14,13,17,18,20,19,21/E:(2,3)(6,7)/rA:35nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11;s14;d13;s12s15s17;d14;s14;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s20;/rC:3.9332,5.1309,0;;4.6045,4.3896,0;2.9544,4.9258,0;0,1.0058,0;.868,-.4979,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,1.5137,0;1.736,-.0013,0;3.3119,3.2189,0;1.736,1.0058,0;2.6938,-.3126,0;4.959,-1.6796,0;3.0029,2.2678,0;3.9809,-1.4716,0;3.2858,.5022,0;2.6938,1.3168,0;5.268,-2.6307,0;5.6282,-.9365,0;3.0028,-1.2637,0;4.0877,5.6064,0;-.4327,-.2506,0;5.0934,4.4943,0;2.6204,5.2979,0;-.4337,1.2545,0;.8677,-.9979,0;4.6295,3.063,0;2.1544,3.8673,0;.868,2.0137,0;3.4784,2.1133,0;2.5273,2.4224,0;3.8769,-1.9607,0;4.0849,-.9826,0;6.1173,-1.0405,0;
Duplicates	DB13501
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13501.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13501.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13501.sdf