CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07350_t1 (6782)

Formula C₁₆H₁₆N₂O₃

MW 284.31

InChIKey MHUFFULVKXHEEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.6761

PSA 68.5

MR 79.8935

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.63595

PM7_Total_Energy_ev -3436.46403

PM7_Electronic_Energy_ev -22390.78333

PM7_Dipole_Debye 3.25846

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -2.028

PM7_COSMO_Area_square_ang 325.66

PM7_COSMO_Volue_cubic_ang 349.92

PM7_Electron_Affinity_ev 2.028

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 7.284

PM7_Global_Hardness_ev 3.642

PM7_Global_Softness_ev 0.2745744096650192

PM7_Chemical_Potential_ev -5.67

PM7_Electronigativity_ev 5.67

PM7_Back_Donation_Energy_ev -0.9105

PM7_Electrophilicity_ev 4.413632619439868

OPENEYE_Name 3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]-~{N}-oxo-propanamide

SMILES c1ccc(cc1)CC(=O)c2cc(n(c2)C)CCC(=O)N=O

Canonical_SMILES O=NC(=O)CCc1cc(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/h2-6,10-11H,7-9H2,1H3

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/h2-6,10-11H,7-9H2,1H3

AuxInfo 1/0/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)/rA:37nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s6d7;d4s5;d6;s10;s11;s8;s12;;s9s13;s7s10s15;s14;d13;d14;d18;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s15;s15;s15;s16;s16;/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;-2.2089,1.5691,0;1.5883,-.8097,0;-3.1601,1.8777,0;.4993,2.5426,0;2.583,-.7064,0;.5008,1.5426,0;-3.9029,1.2082,0;1.1805,-1.7228,0;-3.3684,2.8557,0;-4.8541,1.5169,0;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;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;2.6346,-1.2037,0;2.5313,-.2091,0;

Duplicates DB07350_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07350_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07350_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07350_t1.sdf

Formula	C₁₆H₁₆N₂O₃
MW	284.31
InChIKey	MHUFFULVKXHEEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.6761
PSA	68.5
MR	79.8935
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.63595
PM7_Total_Energy_ev	-3436.46403
PM7_Electronic_Energy_ev	-22390.78333
PM7_Dipole_Debye	3.25846
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-2.028
PM7_COSMO_Area_square_ang	325.66
PM7_COSMO_Volue_cubic_ang	349.92
PM7_Electron_Affinity_ev	2.028
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	7.284
PM7_Global_Hardness_ev	3.642
PM7_Global_Softness_ev	0.2745744096650192
PM7_Chemical_Potential_ev	-5.67
PM7_Electronigativity_ev	5.67
PM7_Back_Donation_Energy_ev	-0.9105
PM7_Electrophilicity_ev	4.413632619439868
OPENEYE_Name	3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]-~{N}-oxo-propanamide
SMILES	c1ccc(cc1)CC(=O)c2cc(n(c2)C)CCC(=O)N=O
Canonical_SMILES	O=NC(=O)CCc1cc(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/h2-6,10-11H,7-9H2,1H3
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/h2-6,10-11H,7-9H2,1H3
AuxInfo	1/0/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)/rA:37nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s6d7;d4s5;d6;s10;s11;s8;s12;;s9s13;s7s10s15;s14;d13;d14;d18;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s15;s15;s15;s16;s16;/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;-2.2089,1.5691,0;1.5883,-.8097,0;-3.1601,1.8777,0;.4993,2.5426,0;2.583,-.7064,0;.5008,1.5426,0;-3.9029,1.2082,0;1.1805,-1.7228,0;-3.3684,2.8557,0;-4.8541,1.5169,0;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;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;2.6346,-1.2037,0;2.5313,-.2091,0;
Duplicates	DB07350_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07350_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07350_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07350_t1.sdf