CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197686_t1 (2540587)

Formula C₁₉H₂₃NO₄

MW 329.4

InChIKey NCTIKCDUMYNNJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 3.0331

PSA 75.96

MR 94.0318

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.77814

PM7_Total_Energy_ev -4010.56482

PM7_Electronic_Energy_ev -29632.19294

PM7_Dipole_Debye 7.7075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 367.15

PM7_COSMO_Volue_cubic_ang 413.11

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.459

PM7_Global_Hardness_ev 4.2295

PM7_Global_Softness_ev 0.23643456673365645

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -1.057375

PM7_Electrophilicity_ev 2.7084267939472753

OPENEYE_Name (2~{R},6~{S})-6-[(~{E})-(4-butoxyphenyl)iminomethyl]-2-hydroxy-2,5-dimethyl-cyclohex-4-ene-1,3-dione

SMILES c1cc(ccc1N=CC2C(=CC(=O)C(C2=O)(C)O)C)OCCCC

Canonical_SMILES CCCCOc1ccc(cc1)/N=C/[C@@H]1C(=CC(=O)[C@@](C1=O)(C)O)C

InChI 1/C19H23NO4/c1-4-5-10-24-15-8-6-14(7-9-15)20-12-16-13(2)11-17(21)19(3,23)18(16)22/h6-9,11-12,16,23H,4-5,10H2,1-3H3

InChI_3D 1S/C19H23NO4/c1-4-5-10-24-15-8-6-14(7-9-15)20-12-16-13(2)11-17(21)19(3,23)18(16)22/h6-9,11-12,16,23H,4-5,10H2,1-3H3/b20-12+/t16-,19-/m1/s1

AuxInfo 1/0/N:16,14,15,17,18,1,2,3,4,19,7,12,8,5,6,9,10,11,13,20,21,22,23,24/E:(6,7)(8,9)/rA:47cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;s7;s9;s9;s10s11;s8;s13;;s16;s17;s18;s5w12;d10;d11;s13;s6s19;s1;s2;s3;s4;s7;s9;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.1605,-5.7099,0;-.5185,-4.9432,0;-.866,-4,0;-2.1465,-5.543,0;-1.8556,-3.8235,0;-.866,-2.25,0;-2.494,-4.5998,0;.4667,-5.1144,0;-3.6294,-3.2681,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;0,-1.75,0;-2.7852,-6.3125,0;-2.2013,-2.8852,0;-4.0044,-5.4837,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.9877,-6.1791,0;-.3738,-3.9122,0;-1.299,-2,0;.3811,-5.607,0;.5523,-4.6218,0;.9593,-5.2,0;-3.249,-2.9437,0;-3.9538,-2.8876,0;-4.0099,-3.5925,0;3.7141,4.5774,0;3.2141,5.4434,0;3.8971,5.2604,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;-4.0014,-5.9837,0;

Duplicates CHEMBL5197686_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197686_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197686_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197686_t1.sdf

Formula	C₁₉H₂₃NO₄
MW	329.4
InChIKey	NCTIKCDUMYNNJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	3.0331
PSA	75.96
MR	94.0318
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.77814
PM7_Total_Energy_ev	-4010.56482
PM7_Electronic_Energy_ev	-29632.19294
PM7_Dipole_Debye	7.7075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	367.15
PM7_COSMO_Volue_cubic_ang	413.11
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.459
PM7_Global_Hardness_ev	4.2295
PM7_Global_Softness_ev	0.23643456673365645
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-1.057375
PM7_Electrophilicity_ev	2.7084267939472753
OPENEYE_Name	(2~{R},6~{S})-6-[(~{E})-(4-butoxyphenyl)iminomethyl]-2-hydroxy-2,5-dimethyl-cyclohex-4-ene-1,3-dione
SMILES	c1cc(ccc1N=CC2C(=CC(=O)C(C2=O)(C)O)C)OCCCC
Canonical_SMILES	CCCCOc1ccc(cc1)/N=C/[C@@H]1C(=CC(=O)[C@@](C1=O)(C)O)C
InChI	1/C19H23NO4/c1-4-5-10-24-15-8-6-14(7-9-15)20-12-16-13(2)11-17(21)19(3,23)18(16)22/h6-9,11-12,16,23H,4-5,10H2,1-3H3
InChI_3D	1S/C19H23NO4/c1-4-5-10-24-15-8-6-14(7-9-15)20-12-16-13(2)11-17(21)19(3,23)18(16)22/h6-9,11-12,16,23H,4-5,10H2,1-3H3/b20-12+/t16-,19-/m1/s1
AuxInfo	1/0/N:16,14,15,17,18,1,2,3,4,19,7,12,8,5,6,9,10,11,13,20,21,22,23,24/E:(6,7)(8,9)/rA:47cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;s7;s9;s9;s10s11;s8;s13;;s16;s17;s18;s5w12;d10;d11;s13;s6s19;s1;s2;s3;s4;s7;s9;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.1605,-5.7099,0;-.5185,-4.9432,0;-.866,-4,0;-2.1465,-5.543,0;-1.8556,-3.8235,0;-.866,-2.25,0;-2.494,-4.5998,0;.4667,-5.1144,0;-3.6294,-3.2681,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;0,-1.75,0;-2.7852,-6.3125,0;-2.2013,-2.8852,0;-4.0044,-5.4837,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.9877,-6.1791,0;-.3738,-3.9122,0;-1.299,-2,0;.3811,-5.607,0;.5523,-4.6218,0;.9593,-5.2,0;-3.249,-2.9437,0;-3.9538,-2.8876,0;-4.0099,-3.5925,0;3.7141,4.5774,0;3.2141,5.4434,0;3.8971,5.2604,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;-4.0014,-5.9837,0;
Duplicates	CHEMBL5197686_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197686_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197686_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197686_t1.sdf