CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07350_t0 (6781)

Formula C₁₆H₁₆N₂O₃

MW 284.31

InChIKey UFQOXIMRSMFQRI-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.36

PSA 71.33

MR 79.0047

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.14724

PM7_Total_Energy_ev -3437.19486

PM7_Electronic_Energy_ev -22337.34776

PM7_Dipole_Debye 0.99162

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.276

PM7_LUMO_Energy_ev -0.928

PM7_COSMO_Area_square_ang 324.68

PM7_COSMO_Volue_cubic_ang 343.23

PM7_Electron_Affinity_ev 0.928

PM7_Ionization_Energy_ev 9.276

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -5.102

PM7_Electronigativity_ev 5.102

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 3.118160517489219

OPENEYE_Name (~{E})-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enehydroxamic acid

SMILES c1ccc(cc1)CC(=O)c2cc(n(c2)C)C=CC(=O)NO

Canonical_SMILES ONC(=O)/C=C/c1cc(cn1C)C(=O)Cc1ccccc1

InChI 1/C16H16N2O3/c1-18-11-13(10-14(18)7-8-16(20)17-21)15(19)9-12-5-3-2-4-6-12/h2-8,10-11,21H,9H2,1H3,(H,17,20)/f/h17H

InChI_3D 1S/C16H16N2O3/c1-18-11-13(10-14(18)7-8-16(20)17-21)15(19)9-12-5-3-2-4-6-12/h2-8,10-11,21H,9H2,1H3,(H,17,20)/b8-7+

AuxInfo 1/1/N:15,1,2,3,4,5,11,12,16,6,7,9,8,10,13,14,18,17,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s6d7;d4s5;d6;s10;w11;s8;s12;;s9s13;s7s10s15;s14;d13;d14;s18;s1;s2;s3;s4;s5;s6;s7;s11;s12;s15;s15;s15;s16;s16;s18;s21;/rC:5.5772,-.3953,0;5.172,-1.3096,0;4.9928,.4161,0;4.1722,-1.4135,0;3.9929,.3122,0;;1.3133,.9518,0;1.0015,0,0;3.5776,-.6031,0;-.3065,.9518,0;-1.2577,1.2604,0;-2.0006,.591,0;1.5883,-.8097,0;-2.9517,.8996,0;.4993,2.5426,0;2.583,-.7064,0;.5008,1.5426,0;-3.6946,.2302,0;1.1805,-1.7228,0;-3.1601,1.8777,0;-4.6458,.5388,0;6.0746,-.3437,0;5.466,-1.714,0;5.1973,.8723,0;3.9697,-1.8706,0;3.7007,.718,0;-.2944,-.4041,0;1.789,1.1056,0;-1.3618,1.7495,0;-1.8964,.102,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;2.6346,-1.2037,0;2.5313,-.2091,0;-3.5904,-.2589,0;-5.0172,.2041,0;

Duplicates DB07350_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07350_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07350_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07350_t0.sdf

Formula	C₁₆H₁₆N₂O₃
MW	284.31
InChIKey	UFQOXIMRSMFQRI-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.36
PSA	71.33
MR	79.0047
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.14724
PM7_Total_Energy_ev	-3437.19486
PM7_Electronic_Energy_ev	-22337.34776
PM7_Dipole_Debye	0.99162
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.276
PM7_LUMO_Energy_ev	-0.928
PM7_COSMO_Area_square_ang	324.68
PM7_COSMO_Volue_cubic_ang	343.23
PM7_Electron_Affinity_ev	0.928
PM7_Ionization_Energy_ev	9.276
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-5.102
PM7_Electronigativity_ev	5.102
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	3.118160517489219
OPENEYE_Name	(~{E})-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enehydroxamic acid
SMILES	c1ccc(cc1)CC(=O)c2cc(n(c2)C)C=CC(=O)NO
Canonical_SMILES	ONC(=O)/C=C/c1cc(cn1C)C(=O)Cc1ccccc1
InChI	1/C16H16N2O3/c1-18-11-13(10-14(18)7-8-16(20)17-21)15(19)9-12-5-3-2-4-6-12/h2-8,10-11,21H,9H2,1H3,(H,17,20)/f/h17H
InChI_3D	1S/C16H16N2O3/c1-18-11-13(10-14(18)7-8-16(20)17-21)15(19)9-12-5-3-2-4-6-12/h2-8,10-11,21H,9H2,1H3,(H,17,20)/b8-7+
AuxInfo	1/1/N:15,1,2,3,4,5,11,12,16,6,7,9,8,10,13,14,18,17,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s6d7;d4s5;d6;s10;w11;s8;s12;;s9s13;s7s10s15;s14;d13;d14;s18;s1;s2;s3;s4;s5;s6;s7;s11;s12;s15;s15;s15;s16;s16;s18;s21;/rC:5.5772,-.3953,0;5.172,-1.3096,0;4.9928,.4161,0;4.1722,-1.4135,0;3.9929,.3122,0;;1.3133,.9518,0;1.0015,0,0;3.5776,-.6031,0;-.3065,.9518,0;-1.2577,1.2604,0;-2.0006,.591,0;1.5883,-.8097,0;-2.9517,.8996,0;.4993,2.5426,0;2.583,-.7064,0;.5008,1.5426,0;-3.6946,.2302,0;1.1805,-1.7228,0;-3.1601,1.8777,0;-4.6458,.5388,0;6.0746,-.3437,0;5.466,-1.714,0;5.1973,.8723,0;3.9697,-1.8706,0;3.7007,.718,0;-.2944,-.4041,0;1.789,1.1056,0;-1.3618,1.7495,0;-1.8964,.102,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;2.6346,-1.2037,0;2.5313,-.2091,0;-3.5904,-.2589,0;-5.0172,.2041,0;
Duplicates	DB07350_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07350_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07350_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07350_t0.sdf