CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08524 (8132)

Formula C₁₆H₁₅NO₄

MW 285.3

InChIKey ZHFKBNAHHTUQBH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.7799

PSA 66.84

MR 76.637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.63316

PM7_Total_Energy_ev -3532.72363

PM7_Electronic_Energy_ev -23419.46877

PM7_Dipole_Debye 1.16075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.549

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 313.63

PM7_COSMO_Volue_cubic_ang 338.95

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 9.549

PM7_Energy_Gap_ev 8.636

PM7_Global_Hardness_ev 4.318

PM7_Global_Softness_ev 0.2315886984715146

PM7_Chemical_Potential_ev -5.231

PM7_Electronigativity_ev 5.231

PM7_Back_Donation_Energy_ev -1.0795

PM7_Electrophilicity_ev 3.168522579898101

OPENEYE_Name ~{N}-[2-(3-benzoylphenoxy)ethyl]-~{N}-hydroxy-formamide

SMILES c1ccc(cc1)C(=O)c2cccc(c2)OCCN(C=O)O

Canonical_SMILES O=CN(CCOc1cccc(c1)C(=O)c1ccccc1)O

InChI 1/C16H15NO4/c18-12-17(20)9-10-21-15-8-4-7-14(11-15)16(19)13-5-2-1-3-6-13/h1-8,11-12,20H,9-10H2

InChI_3D 1S/C16H15NO4/c18-12-17(20)9-10-21-15-8-4-7-14(11-15)16(19)13-5-2-1-3-6-13/h1-8,11-12,20H,9-10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,15,16,9,13,10,11,12,14,17,18,19,20,21/E:(2,3)(5,6)/rA:36nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s10s11;;s15;s13s15;d13;d14;s17;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s15;s15;s16;s16;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.601,4.2579,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,3.7616,0;-2.6025,5.2631,0;-.8675,5.2656,0;0,2.0104,0;-.866,4.2604,0;-1.7357,5.772,0;-4.3389,9.2683,0;0,3.7604,0;-3.4707,7.7695,0;-2.6039,7.2708,0;-4.3374,8.2683,0;-3.4736,9.7695,0;.866,4.2604,0;-5.2027,7.767,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0333,4.0066,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,3.2616,0;-3.0366,5.5112,0;-.4341,5.5149,0;-4.7722,9.5176,0;-3.72,7.3361,0;-3.2213,8.2029,0;-2.3546,7.7042,0;-2.8533,6.8374,0;-5.202,7.267,0;

Duplicates DB08524

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08524.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08524.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08524.sdf

Formula	C₁₆H₁₅NO₄
MW	285.3
InChIKey	ZHFKBNAHHTUQBH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.7799
PSA	66.84
MR	76.637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.63316
PM7_Total_Energy_ev	-3532.72363
PM7_Electronic_Energy_ev	-23419.46877
PM7_Dipole_Debye	1.16075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.549
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	313.63
PM7_COSMO_Volue_cubic_ang	338.95
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	9.549
PM7_Energy_Gap_ev	8.636
PM7_Global_Hardness_ev	4.318
PM7_Global_Softness_ev	0.2315886984715146
PM7_Chemical_Potential_ev	-5.231
PM7_Electronigativity_ev	5.231
PM7_Back_Donation_Energy_ev	-1.0795
PM7_Electrophilicity_ev	3.168522579898101
OPENEYE_Name	~{N}-[2-(3-benzoylphenoxy)ethyl]-~{N}-hydroxy-formamide
SMILES	c1ccc(cc1)C(=O)c2cccc(c2)OCCN(C=O)O
Canonical_SMILES	O=CN(CCOc1cccc(c1)C(=O)c1ccccc1)O
InChI	1/C16H15NO4/c18-12-17(20)9-10-21-15-8-4-7-14(11-15)16(19)13-5-2-1-3-6-13/h1-8,11-12,20H,9-10H2
InChI_3D	1S/C16H15NO4/c18-12-17(20)9-10-21-15-8-4-7-14(11-15)16(19)13-5-2-1-3-6-13/h1-8,11-12,20H,9-10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,15,16,9,13,10,11,12,14,17,18,19,20,21/E:(2,3)(5,6)/rA:36nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s10s11;;s15;s13s15;d13;d14;s17;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s15;s15;s16;s16;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.601,4.2579,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,3.7616,0;-2.6025,5.2631,0;-.8675,5.2656,0;0,2.0104,0;-.866,4.2604,0;-1.7357,5.772,0;-4.3389,9.2683,0;0,3.7604,0;-3.4707,7.7695,0;-2.6039,7.2708,0;-4.3374,8.2683,0;-3.4736,9.7695,0;.866,4.2604,0;-5.2027,7.767,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0333,4.0066,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,3.2616,0;-3.0366,5.5112,0;-.4341,5.5149,0;-4.7722,9.5176,0;-3.72,7.3361,0;-3.2213,8.2029,0;-2.3546,7.7042,0;-2.8533,6.8374,0;-5.202,7.267,0;
Duplicates	DB08524
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08524.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08524.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08524.sdf