CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08955_s0 (8577)

Formula C₁₃H₁₉NO₂

MW 221.3

InChIKey BYPIURIATSUHDW-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.8849

PSA 49.33

MR 64.1402

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.42472

PM7_Total_Energy_ev -2629.50866

PM7_Electronic_Energy_ev -17002.14946

PM7_Dipole_Debye 4.02031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.403

PM7_LUMO_Energy_ev -0.076

PM7_COSMO_Area_square_ang 268.88

PM7_COSMO_Volue_cubic_ang 296.28

PM7_Electron_Affinity_ev 0.076

PM7_Ionization_Energy_ev 9.403

PM7_Energy_Gap_ev 9.327

PM7_Global_Hardness_ev 4.6635

PM7_Global_Softness_ev 0.21443122118580465

PM7_Chemical_Potential_ev -4.7395

PM7_Electronigativity_ev 4.7395

PM7_Back_Donation_Energy_ev -1.165875

PM7_Electrophilicity_ev 2.4083692773667846

OPENEYE_Name (2~{S})-2-(4-isobutylphenyl)propanehydroxamic acid

SMILES c1cc(ccc1CC(C)C)C(C(=O)NO)C

Canonical_SMILES ONC(=O)[C@H](c1ccc(cc1)CC(C)C)C

InChI 1/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15)/t10-/m0/s1

AuxInfo 1/1/N:9,10,8,1,2,3,4,11,13,12,5,6,7,14,15,16/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s6s7s8;s9s10s11;s7;d7;s14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,4.7604,0;-1,3.7604,0;1,-2,0;-1,-2,0;0,-1,0;0,3.7604,0;0,-2,0;.866,5.2604,0;-.866,5.2604,0;.866,6.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;.5,3.7604,0;0,-2.5,0;1.299,5.0104,0;1.299,6.5104,0;

Duplicates DB08955_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08955_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08955_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08955_s0.sdf

Formula	C₁₃H₁₉NO₂
MW	221.3
InChIKey	BYPIURIATSUHDW-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.8849
PSA	49.33
MR	64.1402
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.42472
PM7_Total_Energy_ev	-2629.50866
PM7_Electronic_Energy_ev	-17002.14946
PM7_Dipole_Debye	4.02031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.403
PM7_LUMO_Energy_ev	-0.076
PM7_COSMO_Area_square_ang	268.88
PM7_COSMO_Volue_cubic_ang	296.28
PM7_Electron_Affinity_ev	0.076
PM7_Ionization_Energy_ev	9.403
PM7_Energy_Gap_ev	9.327
PM7_Global_Hardness_ev	4.6635
PM7_Global_Softness_ev	0.21443122118580465
PM7_Chemical_Potential_ev	-4.7395
PM7_Electronigativity_ev	4.7395
PM7_Back_Donation_Energy_ev	-1.165875
PM7_Electrophilicity_ev	2.4083692773667846
OPENEYE_Name	(2~{S})-2-(4-isobutylphenyl)propanehydroxamic acid
SMILES	c1cc(ccc1CC(C)C)C(C(=O)NO)C
Canonical_SMILES	ONC(=O)[C@H](c1ccc(cc1)CC(C)C)C
InChI	1/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
AuxInfo	1/1/N:9,10,8,1,2,3,4,11,13,12,5,6,7,14,15,16/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s6s7s8;s9s10s11;s7;d7;s14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,4.7604,0;-1,3.7604,0;1,-2,0;-1,-2,0;0,-1,0;0,3.7604,0;0,-2,0;.866,5.2604,0;-.866,5.2604,0;.866,6.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;.5,3.7604,0;0,-2.5,0;1.299,5.0104,0;1.299,6.5104,0;
Duplicates	DB08955_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08955_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08955_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08955_s0.sdf