CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111446_s0_t0 (12473)

Formula C₁₉H₂₃NO₄

MW 329.4

InChIKey XUSKJHJPCRYORF-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 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.0136

PSA 67.93

MR 90.0377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.07479

PM7_Total_Energy_ev -4010.93728

PM7_Electronic_Energy_ev -31098.83452

PM7_Dipole_Debye 4.9456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.307

PM7_LUMO_Energy_ev -0.307

PM7_COSMO_Area_square_ang 341.47

PM7_COSMO_Volue_cubic_ang 392.8

PM7_Electron_Affinity_ev 0.307

PM7_Ionization_Energy_ev 8.307

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -4.307

PM7_Electronigativity_ev 4.307

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 2.318781125

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

SMILES c1cc(ccc1NC(=O)C2C(=O)C3C4(O3)CCCCC4(C2)C)OC

Canonical_SMILES COc1ccc(cc1)NC(=O)[C@H]1C[C@]2(C)CCCC[C@@]32[C@H](C1=O)O3

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/h5-8,14,16H,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/h5-8,14,16H,3-4,9-11H2,1-2H3,(H,20,22)/t14-,16-,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;;s7s8s13;s7;s11s13;s12s15s16;s16;;s5s8;d7;d8;s15s17;s6s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;/rC:7.1717,.6066,0;7.4613,-1.1041,0;8.1628,.7744,0;8.4524,-.9363,0;6.826,-.3318,0;8.8082,.0038,0;3.483,.9866,0;5.2024,.2716,0;;.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;10.1425,1.1081,0;5.84,-.4988,0;4.3525,1.4806,0;5.5509,1.209,0;1.7423,2.0002,0;9.7941,.1707,0;6.8523,.9913,0;7.2864,-1.5725,0;8.3356,1.2436,0;8.77,-1.3224,0;-.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;3.6444,-.4916,0;2.8647,1.9301,0;2.224,-1.764,0;1.2241,-1.7567,0;1.7204,-2.2603,0;9.6739,1.2823,0;10.6112,.9339,0;10.3167,1.5768,0;5.6658,-.9674,0;

Duplicates CHEMBL111446_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111446_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111446_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111446_s0_t0.sdf

Formula	C₁₉H₂₃NO₄
MW	329.4
InChIKey	XUSKJHJPCRYORF-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	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.0136
PSA	67.93
MR	90.0377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.07479
PM7_Total_Energy_ev	-4010.93728
PM7_Electronic_Energy_ev	-31098.83452
PM7_Dipole_Debye	4.9456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.307
PM7_LUMO_Energy_ev	-0.307
PM7_COSMO_Area_square_ang	341.47
PM7_COSMO_Volue_cubic_ang	392.8
PM7_Electron_Affinity_ev	0.307
PM7_Ionization_Energy_ev	8.307
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-4.307
PM7_Electronigativity_ev	4.307
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	2.318781125
OPENEYE_Name	(1~{a}~{R},3~{S},4~{a}~{S},8~{a}~{R})-~{N}-(4-methoxyphenyl)-4~{a}-methyl-2-oxo-3,4,5,6,7,8-hexahydro-1~{a}~{H}-naphtho[1,8~{a}-b]oxirene-3-carboxamide
SMILES	c1cc(ccc1NC(=O)C2C(=O)C3C4(O3)CCCCC4(C2)C)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)[C@H]1C[C@]2(C)CCCC[C@@]32[C@H](C1=O)O3
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/h5-8,14,16H,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/h5-8,14,16H,3-4,9-11H2,1-2H3,(H,20,22)/t14-,16-,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;;s7s8s13;s7;s11s13;s12s15s16;s16;;s5s8;d7;d8;s15s17;s6s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;/rC:7.1717,.6066,0;7.4613,-1.1041,0;8.1628,.7744,0;8.4524,-.9363,0;6.826,-.3318,0;8.8082,.0038,0;3.483,.9866,0;5.2024,.2716,0;;.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;10.1425,1.1081,0;5.84,-.4988,0;4.3525,1.4806,0;5.5509,1.209,0;1.7423,2.0002,0;9.7941,.1707,0;6.8523,.9913,0;7.2864,-1.5725,0;8.3356,1.2436,0;8.77,-1.3224,0;-.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;3.6444,-.4916,0;2.8647,1.9301,0;2.224,-1.764,0;1.2241,-1.7567,0;1.7204,-2.2603,0;9.6739,1.2823,0;10.6112,.9339,0;10.3167,1.5768,0;5.6658,-.9674,0;
Duplicates	CHEMBL111446_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111446_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111446_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111446_s0_t0.sdf