CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109492_s0_t1 (10196)

Formula C₁₈H₂₁NO₃

MW 299.37

InChIKey LAELIPXJKAQWOS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

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 3.2

logP 3.6318

PSA 61.86

MR 84.4435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.33503

PM7_Total_Energy_ev -3565.87685

PM7_Electronic_Energy_ev -27396.03176

PM7_Dipole_Debye 5.4059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -0.357

PM7_COSMO_Area_square_ang 312.25

PM7_COSMO_Volue_cubic_ang 362.67

PM7_Electron_Affinity_ev 0.357

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 2.5342339884393064

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

SMILES c1ccc(cc1)NC(=O)C2=C(C3C4(O3)CCCCC4(C2)C)O

Canonical_SMILES O=C(C1=C(O)[C@H]2[C@@]3([C@@](C1)(C)CCCC3)O2)Nc1ccccc1

InChI 1/C18H21NO3/c1-17-9-5-6-10-18(17)15(22-18)14(20)13(11-17)16(21)19-12-7-3-2-4-8-12/h2-4,7-8,15,20H,5-6,9-11H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H21NO3/c1-17-9-5-6-10-18(17)15(22-18)14(20)13(11-17)16(21)19-12-7-3-2-4-8-12/h2-4,7-8,15,20H,5-6,9-11H2,1H3,(H,19,21)/t15-,17-,18-/m0/s1

AuxInfo 1/1/N:18,1,2,3,9,10,4,5,11,12,13,6,14,7,15,8,16,17,19,20,21,22/E:(3,4)(7,8)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;;d7s8s13;s7;s11s13;s12s15s16;s16;s6s8;s7;d8;s15s17;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s18;s18;s18;s19;s20;/rC:7.8051,-1.557,0;6.9369,-2.0533,0;7.8153,-.5571,0;6.0701,-1.5444,0;6.9484,-.0482,0;6.0714,-.5393,0;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;5.209,-.033,0;4.3525,1.4806,0;4.3322,-1.5267,0;1.7423,2.0002,0;8.2363,-1.8102,0;6.934,-2.5533,0;8.2504,-.3108,0;5.636,-1.7926,0;6.9535,.4518,0;-.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;5.2126,.467,0;4.3559,1.9806,0;

Duplicates CHEMBL109492_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109492_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109492_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109492_s0_t1.sdf

Formula	C₁₈H₂₁NO₃
MW	299.37
InChIKey	LAELIPXJKAQWOS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
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	3.2
logP	3.6318
PSA	61.86
MR	84.4435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.33503
PM7_Total_Energy_ev	-3565.87685
PM7_Electronic_Energy_ev	-27396.03176
PM7_Dipole_Debye	5.4059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-0.357
PM7_COSMO_Area_square_ang	312.25
PM7_COSMO_Volue_cubic_ang	362.67
PM7_Electron_Affinity_ev	0.357
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	2.5342339884393064
OPENEYE_Name	(1~{a}~{S},4~{a}~{S},8~{a}~{R})-2-hydroxy-4~{a}-methyl-~{N}-phenyl-1~{a},4,5,6,7,8-hexahydronaphtho[1,8~{a}-b]oxirene-3-carboxamide
SMILES	c1ccc(cc1)NC(=O)C2=C(C3C4(O3)CCCCC4(C2)C)O
Canonical_SMILES	O=C(C1=C(O)[C@H]2[C@@]3([C@@](C1)(C)CCCC3)O2)Nc1ccccc1
InChI	1/C18H21NO3/c1-17-9-5-6-10-18(17)15(22-18)14(20)13(11-17)16(21)19-12-7-3-2-4-8-12/h2-4,7-8,15,20H,5-6,9-11H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H21NO3/c1-17-9-5-6-10-18(17)15(22-18)14(20)13(11-17)16(21)19-12-7-3-2-4-8-12/h2-4,7-8,15,20H,5-6,9-11H2,1H3,(H,19,21)/t15-,17-,18-/m0/s1
AuxInfo	1/1/N:18,1,2,3,9,10,4,5,11,12,13,6,14,7,15,8,16,17,19,20,21,22/E:(3,4)(7,8)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;;d7s8s13;s7;s11s13;s12s15s16;s16;s6s8;s7;d8;s15s17;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s18;s18;s18;s19;s20;/rC:7.8051,-1.557,0;6.9369,-2.0533,0;7.8153,-.5571,0;6.0701,-1.5444,0;6.9484,-.0482,0;6.0714,-.5393,0;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;5.209,-.033,0;4.3525,1.4806,0;4.3322,-1.5267,0;1.7423,2.0002,0;8.2363,-1.8102,0;6.934,-2.5533,0;8.2504,-.3108,0;5.636,-1.7926,0;6.9535,.4518,0;-.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;5.2126,.467,0;4.3559,1.9806,0;
Duplicates	CHEMBL109492_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109492_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109492_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109492_s0_t1.sdf