CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194285 (107552)

Formula C₁₃H₁₆N₂O₄

MW 264.28

InChIKey JYWNYMJKURVPFH-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 2.0722

PSA 84.5

MR 70.4459

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.52499

PM7_Total_Energy_ev -3366.64138

PM7_Electronic_Energy_ev -21651.22055

PM7_Dipole_Debye 0.6741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 295.17

PM7_COSMO_Volue_cubic_ang 311.26

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -4.887

PM7_Electronigativity_ev 4.887

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 3.1016583116883116

OPENEYE_Name ~{N}-[3-(2-formamido-5-methoxy-phenyl)-3-oxo-propyl]acetamide

SMILES c1cc(cc(c1NC=O)C(=O)CCNC(=O)C)OC

Canonical_SMILES O=CNc1ccc(cc1C(=O)CCNC(=O)C)OC

InChI 1/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)/f/h14-15H

InChI_3D 1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)

AuxInfo 1/1/N:10,11,2,1,12,13,3,7,9,6,4,5,8,15,14,16,18,17,19/F:m/rA:35nCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;s9;;s8;s12;s5s7;s9s13;d7;d8;d9;s6s11;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.866,-1.5,0;2.3818,-.3797,0;3.2427,-3.881,0;3.2413,-4.8809,0;-.866,3.5104,0;2.3803,-1.3797,0;2.3789,-2.3797,0;0,-1,0;2.3774,-3.3797,0;-1.7321,-1,0;3.2485,.119,0;4.1095,-3.3822,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,-2,0;3.7413,-4.8817,0;2.7413,-4.8802,0;3.2405,-5.3809,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.8803,-1.379,0;2.8803,-1.3804,0;2.8789,-2.3804,0;1.8789,-2.379,0;.433,-1.25,0;1.944,-3.6291,0;

Duplicates ChEBI194285

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194285.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194285.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194285.sdf

Formula	C₁₃H₁₆N₂O₄
MW	264.28
InChIKey	JYWNYMJKURVPFH-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	2.0722
PSA	84.5
MR	70.4459
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.52499
PM7_Total_Energy_ev	-3366.64138
PM7_Electronic_Energy_ev	-21651.22055
PM7_Dipole_Debye	0.6741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	295.17
PM7_COSMO_Volue_cubic_ang	311.26
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-4.887
PM7_Electronigativity_ev	4.887
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	3.1016583116883116
OPENEYE_Name	~{N}-[3-(2-formamido-5-methoxy-phenyl)-3-oxo-propyl]acetamide
SMILES	c1cc(cc(c1NC=O)C(=O)CCNC(=O)C)OC
Canonical_SMILES	O=CNc1ccc(cc1C(=O)CCNC(=O)C)OC
InChI	1/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)/f/h14-15H
InChI_3D	1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)
AuxInfo	1/1/N:10,11,2,1,12,13,3,7,9,6,4,5,8,15,14,16,18,17,19/F:m/rA:35nCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;s9;;s8;s12;s5s7;s9s13;d7;d8;d9;s6s11;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.866,-1.5,0;2.3818,-.3797,0;3.2427,-3.881,0;3.2413,-4.8809,0;-.866,3.5104,0;2.3803,-1.3797,0;2.3789,-2.3797,0;0,-1,0;2.3774,-3.3797,0;-1.7321,-1,0;3.2485,.119,0;4.1095,-3.3822,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,-2,0;3.7413,-4.8817,0;2.7413,-4.8802,0;3.2405,-5.3809,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.8803,-1.379,0;2.8803,-1.3804,0;2.8789,-2.3804,0;1.8789,-2.379,0;.433,-1.25,0;1.944,-3.6291,0;
Duplicates	ChEBI194285
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194285.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194285.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194285.sdf