CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197686_t0 (2540586)

Formula C₁₉H₂₃NO₄

MW 329.4

InChIKey QMVHTECYOBBEQD-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 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.0834

PSA 75.63

MR 93.6545

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.17638

PM7_Total_Energy_ev -4011.11466

PM7_Electronic_Energy_ev -29118.18619

PM7_Dipole_Debye 9.58765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.488

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 374.26

PM7_COSMO_Volue_cubic_ang 407.22

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 8.488

PM7_Energy_Gap_ev 7.51

PM7_Global_Hardness_ev 3.755

PM7_Global_Softness_ev 0.2663115845539281

PM7_Chemical_Potential_ev -4.733

PM7_Electronigativity_ev 4.733

PM7_Back_Donation_Energy_ev -0.93875

PM7_Electrophilicity_ev 2.98286138482024

OPENEYE_Name (2~{R},6~{Z})-6-[(4-butoxyanilino)methylene]-2-hydroxy-2,5-dimethyl-cyclohex-4-ene-1,3-dione

SMILES c1cc(ccc1NC=C2C(=CC(=O)C(C2=O)(C)O)C)OCCCC

Canonical_SMILES CCCCOc1ccc(cc1)N/C=C1/C(=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/h6-9,11-12,20,23H,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/h6-9,11-12,20,23H,4-5,10H2,1-3H3/b16-12-/t19-/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;w9;s10s11;s8;s13;;s16;s17;s18;s5s12;d10;d11;s13;s6s19;s1;s2;s3;s4;s7;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.006,-4.0001,0;.006,-3,0;-.866,-2.5,0;-.8571,-4.5051,0;-1.738,-3,0;-.866,-1.5,0;-1.7291,-4.0051,0;1.5202,-2.1228,0;-2.7151,-3.8382,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;0,-1,0;-.8527,-5.5051,0;-2.6055,-2.5026,0;-2.3195,-5.6525,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4398,-4.2488,0;-1.299,-1.25,0;1.7709,-2.5554,0;1.2696,-1.6901,0;1.9529,-1.8721,0;-2.6316,-3.3453,0;-2.7985,-4.3312,0;-3.2081,-3.7548,0;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;.433,-1.25,0;-1.9963,-6.0339,0;

Duplicates CHEMBL5197686_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197686_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197686_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197686_t0.sdf

Formula	C₁₉H₂₃NO₄
MW	329.4
InChIKey	QMVHTECYOBBEQD-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	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.0834
PSA	75.63
MR	93.6545
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.17638
PM7_Total_Energy_ev	-4011.11466
PM7_Electronic_Energy_ev	-29118.18619
PM7_Dipole_Debye	9.58765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.488
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	374.26
PM7_COSMO_Volue_cubic_ang	407.22
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	8.488
PM7_Energy_Gap_ev	7.51
PM7_Global_Hardness_ev	3.755
PM7_Global_Softness_ev	0.2663115845539281
PM7_Chemical_Potential_ev	-4.733
PM7_Electronigativity_ev	4.733
PM7_Back_Donation_Energy_ev	-0.93875
PM7_Electrophilicity_ev	2.98286138482024
OPENEYE_Name	(2~{R},6~{Z})-6-[(4-butoxyanilino)methylene]-2-hydroxy-2,5-dimethyl-cyclohex-4-ene-1,3-dione
SMILES	c1cc(ccc1NC=C2C(=CC(=O)C(C2=O)(C)O)C)OCCCC
Canonical_SMILES	CCCCOc1ccc(cc1)N/C=C1/C(=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/h6-9,11-12,20,23H,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/h6-9,11-12,20,23H,4-5,10H2,1-3H3/b16-12-/t19-/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;w9;s10s11;s8;s13;;s16;s17;s18;s5s12;d10;d11;s13;s6s19;s1;s2;s3;s4;s7;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.006,-4.0001,0;.006,-3,0;-.866,-2.5,0;-.8571,-4.5051,0;-1.738,-3,0;-.866,-1.5,0;-1.7291,-4.0051,0;1.5202,-2.1228,0;-2.7151,-3.8382,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;0,-1,0;-.8527,-5.5051,0;-2.6055,-2.5026,0;-2.3195,-5.6525,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4398,-4.2488,0;-1.299,-1.25,0;1.7709,-2.5554,0;1.2696,-1.6901,0;1.9529,-1.8721,0;-2.6316,-3.3453,0;-2.7985,-4.3312,0;-3.2081,-3.7548,0;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;.433,-1.25,0;-1.9963,-6.0339,0;
Duplicates	CHEMBL5197686_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197686_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197686_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197686_t0.sdf