CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102864_s0 (2975)

Formula C₁₄H₁₉NO₃

MW 249.31

InChIKey JFMRFLNMJYWJSV-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 2.095

PSA 58.56

MR 68.9885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.23714

PM7_Total_Energy_ev -3049.20195

PM7_Electronic_Energy_ev -21549.41777

PM7_Dipole_Debye 4.88658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -0.208

PM7_COSMO_Area_square_ang 273.92

PM7_COSMO_Volue_cubic_ang 304.8

PM7_Electron_Affinity_ev 0.208

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 8.77

PM7_Global_Hardness_ev 4.385

PM7_Global_Softness_ev 0.22805017103762829

PM7_Chemical_Potential_ev -4.593

PM7_Electronigativity_ev 4.593

PM7_Back_Donation_Energy_ev -1.09625

PM7_Electrophilicity_ev 2.405433181299886

OPENEYE_Name ~{N}-[(3~{S},4~{R})-3-hydroxy-2,2,6-trimethyl-chroman-4-yl]acetamide

SMILES c1cc2c(cc1C)C(C(C(O2)(C)C)O)NC(=O)C

Canonical_SMILES CC(=O)N[C@@H]1c2cc(C)ccc2OC([C@H]1O)(C)C

InChI 1/C14H19NO3/c1-8-5-6-11-10(7-8)12(15-9(2)16)13(17)14(3,4)18-11/h5-7,12-13,17H,1-4H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H19NO3/c1-8-5-6-11-10(7-8)12(15-9(2)16)13(17)14(3,4)18-11/h5-7,12-13,17H,1-4H3,(H,15,16)/t12-,13+/m1/s1

AuxInfo 1/1/N:11,12,13,14,1,2,3,5,7,4,6,8,9,10,15,16,18,17/E:(3,4)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4;s8;s9;s5;s7;s10;s10;s7s8;d7;s6s10;s9;s1;s2;s3;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s18;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.7374,1.0057,0;2.8979,-2.2099,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;3.5383,-2.978,0;3.8219,1.9422,0;5.2002,.6961,0;3.2429,-1.2713,0;1.9126,-2.3804,0;2.6052,1.5109,0;4.4613,.1679,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;2.2803,-.8855,0;3.6456,-.474,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;3.1542,-3.2981,0;3.8584,-3.362,0;3.9223,-2.6578,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;3.7356,-1.186,0;4.7818,-.2159,0;

Duplicates CHEMBL102864_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102864_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102864_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102864_s0.sdf

Formula	C₁₄H₁₉NO₃
MW	249.31
InChIKey	JFMRFLNMJYWJSV-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	2.095
PSA	58.56
MR	68.9885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.23714
PM7_Total_Energy_ev	-3049.20195
PM7_Electronic_Energy_ev	-21549.41777
PM7_Dipole_Debye	4.88658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-0.208
PM7_COSMO_Area_square_ang	273.92
PM7_COSMO_Volue_cubic_ang	304.8
PM7_Electron_Affinity_ev	0.208
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	8.77
PM7_Global_Hardness_ev	4.385
PM7_Global_Softness_ev	0.22805017103762829
PM7_Chemical_Potential_ev	-4.593
PM7_Electronigativity_ev	4.593
PM7_Back_Donation_Energy_ev	-1.09625
PM7_Electrophilicity_ev	2.405433181299886
OPENEYE_Name	~{N}-[(3~{S},4~{R})-3-hydroxy-2,2,6-trimethyl-chroman-4-yl]acetamide
SMILES	c1cc2c(cc1C)C(C(C(O2)(C)C)O)NC(=O)C
Canonical_SMILES	CC(=O)N[C@@H]1c2cc(C)ccc2OC([C@H]1O)(C)C
InChI	1/C14H19NO3/c1-8-5-6-11-10(7-8)12(15-9(2)16)13(17)14(3,4)18-11/h5-7,12-13,17H,1-4H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H19NO3/c1-8-5-6-11-10(7-8)12(15-9(2)16)13(17)14(3,4)18-11/h5-7,12-13,17H,1-4H3,(H,15,16)/t12-,13+/m1/s1
AuxInfo	1/1/N:11,12,13,14,1,2,3,5,7,4,6,8,9,10,15,16,18,17/E:(3,4)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4;s8;s9;s5;s7;s10;s10;s7s8;d7;s6s10;s9;s1;s2;s3;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s18;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.7374,1.0057,0;2.8979,-2.2099,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;3.5383,-2.978,0;3.8219,1.9422,0;5.2002,.6961,0;3.2429,-1.2713,0;1.9126,-2.3804,0;2.6052,1.5109,0;4.4613,.1679,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;2.2803,-.8855,0;3.6456,-.474,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;3.1542,-3.2981,0;3.8584,-3.362,0;3.9223,-2.6578,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;3.7356,-1.186,0;4.7818,-.2159,0;
Duplicates	CHEMBL102864_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102864_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102864_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102864_s0.sdf