CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190040 (104136)

Formula C₁₄H₁₅NO₄

MW 261.28

InChIKey IGYRPDIWSYGHMY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.3419

PSA 66.84

MR 72.3368

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.21645

PM7_Total_Energy_ev -3288.78216

PM7_Electronic_Energy_ev -21410.983

PM7_Dipole_Debye 4.83186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.808

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 287.94

PM7_COSMO_Volue_cubic_ang 312.15

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 9.808

PM7_Energy_Gap_ev 8.977

PM7_Global_Hardness_ev 4.4885

PM7_Global_Softness_ev 0.22279157847833353

PM7_Chemical_Potential_ev -5.3195

PM7_Electronigativity_ev 5.3195

PM7_Back_Donation_Energy_ev -1.122125

PM7_Electrophilicity_ev 3.1521755876127884

OPENEYE_Name ethyl 1-benzyl-4-hydroxy-5-oxo-2~{H}-pyrrole-3-carboxylate

SMILES c1ccc(cc1)CN2C(=O)C(=C(C2)C(=O)OCC)O

Canonical_SMILES CCOC(=O)C1=C(O)C(=O)N(C1)Cc1ccccc1

InChI 1/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,16H,2,8-9H2,1H3

InChI_3D 1S/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,16H,2,8-9H2,1H3

AuxInfo 1/0/N:12,14,1,2,3,4,5,13,11,6,8,7,9,10,15,18,16,17,19/E:(4,5)(6,7)/rA:34nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s8;;s6;s12;s9s11s13;d9;d10;s7;s10s14;s1;s2;s3;s4;s5;s11;s11;s12;s12;s12;s13;s13;s14;s14;s18;/rC:.4947,5.553,0;1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;.4977,3.5426,0;;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;1.3133,.9518,0;3.7566,-2.3258,0;.4993,2.5426,0;3.1698,-1.5161,0;.5008,1.5426,0;-1.2577,1.2604,0;1.1805,-1.7228,0;-.5888,-.8082,0;2.583,-.7064,0;.4939,6.053,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;1.5638,1.3845,0;1.7697,.7476,0;3.3517,-2.6193,0;4.1614,-2.0324,0;4.05,-2.7307,0;.9993,2.5434,0;-.0007,2.5418,0;2.7649,-1.8095,0;3.5746,-1.2227,0;-.3861,-1.2653,0;

Duplicates ChEBI190040

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190040.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190040.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190040.sdf

Formula	C₁₄H₁₅NO₄
MW	261.28
InChIKey	IGYRPDIWSYGHMY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.3419
PSA	66.84
MR	72.3368
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.21645
PM7_Total_Energy_ev	-3288.78216
PM7_Electronic_Energy_ev	-21410.983
PM7_Dipole_Debye	4.83186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.808
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	287.94
PM7_COSMO_Volue_cubic_ang	312.15
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	9.808
PM7_Energy_Gap_ev	8.977
PM7_Global_Hardness_ev	4.4885
PM7_Global_Softness_ev	0.22279157847833353
PM7_Chemical_Potential_ev	-5.3195
PM7_Electronigativity_ev	5.3195
PM7_Back_Donation_Energy_ev	-1.122125
PM7_Electrophilicity_ev	3.1521755876127884
OPENEYE_Name	ethyl 1-benzyl-4-hydroxy-5-oxo-2~{H}-pyrrole-3-carboxylate
SMILES	c1ccc(cc1)CN2C(=O)C(=C(C2)C(=O)OCC)O
Canonical_SMILES	CCOC(=O)C1=C(O)C(=O)N(C1)Cc1ccccc1
InChI	1/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,16H,2,8-9H2,1H3
InChI_3D	1S/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,16H,2,8-9H2,1H3
AuxInfo	1/0/N:12,14,1,2,3,4,5,13,11,6,8,7,9,10,15,18,16,17,19/E:(4,5)(6,7)/rA:34nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s8;;s6;s12;s9s11s13;d9;d10;s7;s10s14;s1;s2;s3;s4;s5;s11;s11;s12;s12;s12;s13;s13;s14;s14;s18;/rC:.4947,5.553,0;1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;.4977,3.5426,0;;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;1.3133,.9518,0;3.7566,-2.3258,0;.4993,2.5426,0;3.1698,-1.5161,0;.5008,1.5426,0;-1.2577,1.2604,0;1.1805,-1.7228,0;-.5888,-.8082,0;2.583,-.7064,0;.4939,6.053,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;1.5638,1.3845,0;1.7697,.7476,0;3.3517,-2.6193,0;4.1614,-2.0324,0;4.05,-2.7307,0;.9993,2.5434,0;-.0007,2.5418,0;2.7649,-1.8095,0;3.5746,-1.2227,0;-.3861,-1.2653,0;
Duplicates	ChEBI190040
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190040.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190040.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190040.sdf