CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13346 (11085)

Formula C₁₂H₁₇NO₃

MW 223.27

InChIKey MXJWRABVEGLYDG-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.3043

PSA 58.56

MR 60.8592

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.09847

PM7_Total_Energy_ev -2774.47589

PM7_Electronic_Energy_ev -16509.27808

PM7_Dipole_Debye 4.15111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -0.198

PM7_COSMO_Area_square_ang 273.09

PM7_COSMO_Volue_cubic_ang 283.14

PM7_Electron_Affinity_ev 0.198

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 8.991

PM7_Global_Hardness_ev 4.4955

PM7_Global_Softness_ev 0.22244466688911133

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -1.123875

PM7_Electrophilicity_ev 2.4501103603603602

OPENEYE_Name 2-(4-butoxyphenyl)ethanehydroxamic acid

SMILES c1cc(ccc1CC(=O)NO)OCCCC

Canonical_SMILES CCCCOc1ccc(cc1)CC(=O)NO

InChI 1/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)

AuxInfo 1/1/N:8,10,11,1,2,3,4,12,9,5,6,7,13,14,15,16/E:(4,5)(6,7)/F:m/E:m/rA:33nCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7;s8;s10;s11;s7;d7;s13;s6s12;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;3.4641,5.0104,0;0,-1,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;.866,-2.5,0;-.866,-2.5,0;.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,4.5774,0;3.2141,5.4434,0;3.8971,5.2604,0;.5,-1,0;-.5,-1,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;1.299,-2.25,0;1.299,-3.75,0;

Duplicates DB13346

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13346.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13346.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13346.sdf

Formula	C₁₂H₁₇NO₃
MW	223.27
InChIKey	MXJWRABVEGLYDG-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.3043
PSA	58.56
MR	60.8592
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.09847
PM7_Total_Energy_ev	-2774.47589
PM7_Electronic_Energy_ev	-16509.27808
PM7_Dipole_Debye	4.15111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-0.198
PM7_COSMO_Area_square_ang	273.09
PM7_COSMO_Volue_cubic_ang	283.14
PM7_Electron_Affinity_ev	0.198
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	8.991
PM7_Global_Hardness_ev	4.4955
PM7_Global_Softness_ev	0.22244466688911133
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-1.123875
PM7_Electrophilicity_ev	2.4501103603603602
OPENEYE_Name	2-(4-butoxyphenyl)ethanehydroxamic acid
SMILES	c1cc(ccc1CC(=O)NO)OCCCC
Canonical_SMILES	CCCCOc1ccc(cc1)CC(=O)NO
InChI	1/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
AuxInfo	1/1/N:8,10,11,1,2,3,4,12,9,5,6,7,13,14,15,16/E:(4,5)(6,7)/F:m/E:m/rA:33nCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7;s8;s10;s11;s7;d7;s13;s6s12;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;3.4641,5.0104,0;0,-1,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;.866,-2.5,0;-.866,-2.5,0;.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,4.5774,0;3.2141,5.4434,0;3.8971,5.2604,0;.5,-1,0;-.5,-1,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;1.299,-2.25,0;1.299,-3.75,0;
Duplicates	DB13346
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13346.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13346.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13346.sdf