CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185886 (2527704)

Formula C₁₄H₁₅NO₃

MW 245.28

InChIKey XZZGXNGZRSDENE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.55828

PSA 59.32

MR 66.3825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.68779

PM7_Total_Energy_ev -2993.35408

PM7_Electronic_Energy_ev -19727.73579

PM7_Dipole_Debye 6.1591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -1.132

PM7_COSMO_Area_square_ang 275.6

PM7_COSMO_Volue_cubic_ang 296.76

PM7_Electron_Affinity_ev 1.132

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -5.158

PM7_Electronigativity_ev 5.158

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 3.3041435668156978

OPENEYE_Name 8-ethoxy-3,3-dimethyl-4-oxo-chromane-6-carbonitrile

SMILES C(#N)c1cc2c(c(c1)OCC)OCC(C2=O)(C)C

Canonical_SMILES CCOc1cc(C#N)cc2c1OCC(C2=O)(C)C

InChI 1/C14H15NO3/c1-4-17-11-6-9(7-15)5-10-12(11)18-8-14(2,3)13(10)16/h5-6H,4,8H2,1-3H3

InChI_3D 1S/C14H15NO3/c1-4-17-11-6-9(7-15)5-10-12(11)18-8-14(2,3)13(10)16/h5-6H,4,8H2,1-3H3

AuxInfo 1/0/N:13,11,12,14,2,3,1,9,4,5,7,6,8,10,15,16,18,17/E:(2,3)/rA:33nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;s1d2s3;s2;d5;d3s6;s5;;s8s9;s10;s10;;s13;t1;d8;s6s9;s7s14;s2;s3;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:-.8653,-.5013,0;.868,-.4978,0;0,1.0057,0;;1.736,-.0012,0;1.7374,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.2002,.2965,0;4.0695,-1.6499,0;2.5993,3.5144,0;1.7335,3.0141,0;-1.7306,-1.0025,0;2.5999,-1.5032,0;2.6052,1.5109,0;.8676,2.5138,0;.8677,-.9978,0;-.4338,1.2544,0;3.6497,1.4728,0;3.9696,.9156,0;5.2859,-.1961,0;5.1144,.7891,0;5.6928,.3822,0;4.5399,-1.4804,0;3.5991,-1.8195,0;4.239,-2.1203,0;2.3492,3.9473,0;2.8495,3.0815,0;3.0323,3.7646,0;1.4833,3.447,0;1.9837,2.5812,0;

Duplicates CHEMBL5185886

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185886.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185886.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185886.sdf

Formula	C₁₄H₁₅NO₃
MW	245.28
InChIKey	XZZGXNGZRSDENE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.55828
PSA	59.32
MR	66.3825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.68779
PM7_Total_Energy_ev	-2993.35408
PM7_Electronic_Energy_ev	-19727.73579
PM7_Dipole_Debye	6.1591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-1.132
PM7_COSMO_Area_square_ang	275.6
PM7_COSMO_Volue_cubic_ang	296.76
PM7_Electron_Affinity_ev	1.132
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-5.158
PM7_Electronigativity_ev	5.158
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	3.3041435668156978
OPENEYE_Name	8-ethoxy-3,3-dimethyl-4-oxo-chromane-6-carbonitrile
SMILES	C(#N)c1cc2c(c(c1)OCC)OCC(C2=O)(C)C
Canonical_SMILES	CCOc1cc(C#N)cc2c1OCC(C2=O)(C)C
InChI	1/C14H15NO3/c1-4-17-11-6-9(7-15)5-10-12(11)18-8-14(2,3)13(10)16/h5-6H,4,8H2,1-3H3
InChI_3D	1S/C14H15NO3/c1-4-17-11-6-9(7-15)5-10-12(11)18-8-14(2,3)13(10)16/h5-6H,4,8H2,1-3H3
AuxInfo	1/0/N:13,11,12,14,2,3,1,9,4,5,7,6,8,10,15,16,18,17/E:(2,3)/rA:33nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;s1d2s3;s2;d5;d3s6;s5;;s8s9;s10;s10;;s13;t1;d8;s6s9;s7s14;s2;s3;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:-.8653,-.5013,0;.868,-.4978,0;0,1.0057,0;;1.736,-.0012,0;1.7374,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.2002,.2965,0;4.0695,-1.6499,0;2.5993,3.5144,0;1.7335,3.0141,0;-1.7306,-1.0025,0;2.5999,-1.5032,0;2.6052,1.5109,0;.8676,2.5138,0;.8677,-.9978,0;-.4338,1.2544,0;3.6497,1.4728,0;3.9696,.9156,0;5.2859,-.1961,0;5.1144,.7891,0;5.6928,.3822,0;4.5399,-1.4804,0;3.5991,-1.8195,0;4.239,-2.1203,0;2.3492,3.9473,0;2.8495,3.0815,0;3.0323,3.7646,0;1.4833,3.447,0;1.9837,2.5812,0;
Duplicates	CHEMBL5185886
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185886.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185886.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185886.sdf