CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16000 (12716)

Formula C₉H₉NO₄

MW 195.17

InChIKey RLISWLLILOTWGG-XGEAKUCANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 0.9492

PSA 89.62

MR 47.6077

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.21596

PM7_Total_Energy_ev -2594.37805

PM7_Electronic_Energy_ev -13721.50617

PM7_Dipole_Debye 6.13388

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.726

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 212.47

PM7_COSMO_Volue_cubic_ang 217.2

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 9.726

PM7_Energy_Gap_ev 9.122

PM7_Global_Hardness_ev 4.561

PM7_Global_Softness_ev 0.21925016443762332

PM7_Chemical_Potential_ev -5.165

PM7_Electronigativity_ev 5.165

PM7_Back_Donation_Energy_ev -1.14025

PM7_Electrophilicity_ev 2.924492983994738

OPENEYE_Name 2-(2-carbamoylphenoxy)acetic acid

SMILES c1ccc(c(c1)C(=O)N)OCC(=O)O

Canonical_SMILES OC(=O)COc1ccccc1C(=O)N

InChI 1/C9H9NO4/c10-9(13)6-3-1-2-4-7(6)14-5-8(11)12/h1-4H,5H2,(H2,10,13)(H,11,12)/f/h11H,10H2

InChI_3D 1S/C9H9NO4/c10-9(13)6-3-1-2-4-7(6)14-5-8(11)12/h1-4H,5H2,(H2,10,13)(H,11,12)

AuxInfo 1/1/N:1,2,3,4,9,5,6,8,7,10,12,13,11,14/E:(11,12)/F:1,2,3,4,9,5,6,8,7,10,13,12,11,14/rA:23nCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s7;d7;d8;s8;s6s9;s1;s2;s3;s4;s9;s9;s10;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-1.7321,4.0104,0;-.866,3.5104,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;1.3057,3.2514,0;2.1717,3.2489,0;-3.0311,3.7604,0;

Duplicates DB16000

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16000.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16000.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16000.sdf

Formula	C₉H₉NO₄
MW	195.17
InChIKey	RLISWLLILOTWGG-XGEAKUCANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	0.9492
PSA	89.62
MR	47.6077
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.21596
PM7_Total_Energy_ev	-2594.37805
PM7_Electronic_Energy_ev	-13721.50617
PM7_Dipole_Debye	6.13388
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.726
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	212.47
PM7_COSMO_Volue_cubic_ang	217.2
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	9.726
PM7_Energy_Gap_ev	9.122
PM7_Global_Hardness_ev	4.561
PM7_Global_Softness_ev	0.21925016443762332
PM7_Chemical_Potential_ev	-5.165
PM7_Electronigativity_ev	5.165
PM7_Back_Donation_Energy_ev	-1.14025
PM7_Electrophilicity_ev	2.924492983994738
OPENEYE_Name	2-(2-carbamoylphenoxy)acetic acid
SMILES	c1ccc(c(c1)C(=O)N)OCC(=O)O
Canonical_SMILES	OC(=O)COc1ccccc1C(=O)N
InChI	1/C9H9NO4/c10-9(13)6-3-1-2-4-7(6)14-5-8(11)12/h1-4H,5H2,(H2,10,13)(H,11,12)/f/h11H,10H2
InChI_3D	1S/C9H9NO4/c10-9(13)6-3-1-2-4-7(6)14-5-8(11)12/h1-4H,5H2,(H2,10,13)(H,11,12)
AuxInfo	1/1/N:1,2,3,4,9,5,6,8,7,10,12,13,11,14/E:(11,12)/F:1,2,3,4,9,5,6,8,7,10,13,12,11,14/rA:23nCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s7;d7;d8;s8;s6s9;s1;s2;s3;s4;s9;s9;s10;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-1.7321,4.0104,0;-.866,3.5104,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;1.3057,3.2514,0;2.1717,3.2489,0;-3.0311,3.7604,0;
Duplicates	DB16000
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16000.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16000.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16000.sdf