CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111446_s0_t1 (12474)

Formula C₁₉H₂₃NO₄

MW 329.4

InChIKey UXEIAPSHIKTRGN-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.6404

PSA 71.09

MR 90.9355

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.69208

PM7_Total_Energy_ev -4010.73295

PM7_Electronic_Energy_ev -31276.02177

PM7_Dipole_Debye 6.86754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev -0.281

PM7_COSMO_Area_square_ang 341.47

PM7_COSMO_Volue_cubic_ang 394.65

PM7_Electron_Affinity_ev 0.281

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -4.407

PM7_Electronigativity_ev 4.407

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 2.3535687106156082

OPENEYE_Name (1~{a}~{S},4~{a}~{S},8~{a}~{R})-2-hydroxy-~{N}-(4-methoxyphenyl)-4~{a}-methyl-1~{a},4,5,6,7,8-hexahydronaphtho[1,8~{a}-b]oxirene-3-carboxamide

SMILES c1cc(ccc1NC(=O)C2=C(C3C4(O3)CCCCC4(C2)C)O)OC

Canonical_SMILES COc1ccc(cc1)NC(=O)C1=C(O)[C@H]2[C@@]3([C@@](C1)(C)CCCC3)O2

InChI 1/C19H23NO4/c1-18-9-3-4-10-19(18)16(24-19)15(21)14(11-18)17(22)20-12-5-7-13(23-2)8-6-12/h5-8,16,21H,3-4,9-11H2,1-2H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H23NO4/c1-18-9-3-4-10-19(18)16(24-19)15(21)14(11-18)17(22)20-12-5-7-13(23-2)8-6-12/h5-8,16,21H,3-4,9-11H2,1-2H3,(H,20,22)/t16-,18-,19-/m0/s1

AuxInfo 1/1/N:18,19,9,10,1,2,3,4,11,12,13,5,6,14,7,15,8,16,17,20,21,22,24,23/E:(5,6)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s10;;d7s8s13;s7;s11s13;s12s15s16;s16;;s5s8;s7;d8;s15s17;s6s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s18;s18;s18;s19;s19;s19;s20;s21;/rC:6.9396,-.043,0;6.0613,-1.5393,0;7.8065,-.5519,0;6.9281,-2.0481,0;6.0714,-.5393,0;7.8051,-1.557,0;3.483,.9866,0;4.3394,-.5268,0;;.005,1.0056,0;.8635,-.5044,0;.8737,1.5068,0;2.6013,-.5162,0;3.477,-.0205,0;2.6131,1.498,0;1.7368,-.0104,0;1.7428,.9951,0;1.724,-1.7604,0;9.5371,-1.5696,0;5.209,-.033,0;4.3525,1.4806,0;4.3322,-1.5267,0;1.7423,2.0002,0;8.6675,-2.0633,0;6.9425,.457,0;5.6261,-1.7855,0;8.2406,-.3038,0;6.923,-2.5481,0;-.1734,-.469,0;-.492,.0893,0;-.4877,.9205,0;-.1651,1.4758,0;1.182,-.8898,0;.5397,-.8854,0;.5535,1.8908,0;1.1973,1.888,0;2.9198,-.9017,0;2.2774,-.8971,0;2.8647,1.9301,0;2.224,-1.764,0;1.2241,-1.7567,0;1.7204,-2.2603,0;9.784,-2.0044,0;9.2903,-1.1348,0;9.9719,-1.3227,0;5.2126,.467,0;4.3559,1.9806,0;

Duplicates CHEMBL111446_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111446_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111446_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111446_s0_t1.sdf

Formula	C₁₉H₂₃NO₄
MW	329.4
InChIKey	UXEIAPSHIKTRGN-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.6404
PSA	71.09
MR	90.9355
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.69208
PM7_Total_Energy_ev	-4010.73295
PM7_Electronic_Energy_ev	-31276.02177
PM7_Dipole_Debye	6.86754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	-0.281
PM7_COSMO_Area_square_ang	341.47
PM7_COSMO_Volue_cubic_ang	394.65
PM7_Electron_Affinity_ev	0.281
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-4.407
PM7_Electronigativity_ev	4.407
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	2.3535687106156082
OPENEYE_Name	(1~{a}~{S},4~{a}~{S},8~{a}~{R})-2-hydroxy-~{N}-(4-methoxyphenyl)-4~{a}-methyl-1~{a},4,5,6,7,8-hexahydronaphtho[1,8~{a}-b]oxirene-3-carboxamide
SMILES	c1cc(ccc1NC(=O)C2=C(C3C4(O3)CCCCC4(C2)C)O)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)C1=C(O)[C@H]2[C@@]3([C@@](C1)(C)CCCC3)O2
InChI	1/C19H23NO4/c1-18-9-3-4-10-19(18)16(24-19)15(21)14(11-18)17(22)20-12-5-7-13(23-2)8-6-12/h5-8,16,21H,3-4,9-11H2,1-2H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H23NO4/c1-18-9-3-4-10-19(18)16(24-19)15(21)14(11-18)17(22)20-12-5-7-13(23-2)8-6-12/h5-8,16,21H,3-4,9-11H2,1-2H3,(H,20,22)/t16-,18-,19-/m0/s1
AuxInfo	1/1/N:18,19,9,10,1,2,3,4,11,12,13,5,6,14,7,15,8,16,17,20,21,22,24,23/E:(5,6)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s10;;d7s8s13;s7;s11s13;s12s15s16;s16;;s5s8;s7;d8;s15s17;s6s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s18;s18;s18;s19;s19;s19;s20;s21;/rC:6.9396,-.043,0;6.0613,-1.5393,0;7.8065,-.5519,0;6.9281,-2.0481,0;6.0714,-.5393,0;7.8051,-1.557,0;3.483,.9866,0;4.3394,-.5268,0;;.005,1.0056,0;.8635,-.5044,0;.8737,1.5068,0;2.6013,-.5162,0;3.477,-.0205,0;2.6131,1.498,0;1.7368,-.0104,0;1.7428,.9951,0;1.724,-1.7604,0;9.5371,-1.5696,0;5.209,-.033,0;4.3525,1.4806,0;4.3322,-1.5267,0;1.7423,2.0002,0;8.6675,-2.0633,0;6.9425,.457,0;5.6261,-1.7855,0;8.2406,-.3038,0;6.923,-2.5481,0;-.1734,-.469,0;-.492,.0893,0;-.4877,.9205,0;-.1651,1.4758,0;1.182,-.8898,0;.5397,-.8854,0;.5535,1.8908,0;1.1973,1.888,0;2.9198,-.9017,0;2.2774,-.8971,0;2.8647,1.9301,0;2.224,-1.764,0;1.2241,-1.7567,0;1.7204,-2.2603,0;9.784,-2.0044,0;9.2903,-1.1348,0;9.9719,-1.3227,0;5.2126,.467,0;4.3559,1.9806,0;
Duplicates	CHEMBL111446_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111446_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111446_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111446_s0_t1.sdf