CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109415_s0_t0 (10114)

Formula C₁₈H₂₁NO₂

MW 283.37

InChIKey OCTMFMVEZULIGY-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.7938

PSA 46.17

MR 84.0627

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.13334

PM7_Total_Energy_ev -3271.7383

PM7_Electronic_Energy_ev -24517.46423

PM7_Dipole_Debye 5.54882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.687

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 308.86

PM7_COSMO_Volue_cubic_ang 351.07

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 8.687

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 2.5772862159521193

OPENEYE_Name (2~{S},8~{a}~{S})-8~{a}-methyl-3-oxo-~{N}-phenyl-1,2,5,6,7,8-hexahydronaphthalene-2-carboxamide

SMILES c1ccc(cc1)NC(=O)C2C(=O)C=C3CCCCC3(C2)C

Canonical_SMILES O=C([C@H]1C[C@]2(C)CCCCC2=CC1=O)Nc1ccccc1

InChI 1/C18H21NO2/c1-18-10-6-5-7-13(18)11-16(20)15(12-18)17(21)19-14-8-3-2-4-9-14/h2-4,8-9,11,15H,5-7,10,12H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H21NO2/c1-18-10-6-5-7-13(18)11-16(20)15(12-18)17(21)19-14-8-3-2-4-9-14/h2-4,8-9,11,15H,5-7,10,12H2,1H3,(H,19,21)/t15-,18-/m0/s1

AuxInfo 1/1/N:18,1,2,3,12,13,11,4,5,14,7,15,8,6,16,9,10,17,19,20,21/E:(3,4)(8,9)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s8;s11;s12;s13;;s9s10s15;s8s14s15;s17;s6s10;d9;d10;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;/rC:-6.1057,5.6403,0;-5.1197,5.4734,0;-6.7477,4.8737,0;-4.7722,4.5301,0;-6.4003,3.9304,0;-5.4108,3.7539,0;-2.6069,-.5,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-4.0797,2.6456,0;-.871,-.5011,0;;-.0013,1.0057,0;-.8736,1.5102,0;-2.6069,1.5113,0;-3.4748,1.0035,0;-1.739,1.0035,0;-.8711,.5067,0;-5.0651,2.8155,0;-4.3401,-.5034,0;-3.4398,3.4142,0;-6.2785,6.1095,0;-4.8003,5.8581,0;-7.2404,4.9593,0;-4.2793,4.4466,0;-6.7213,3.5471,0;-2.6071,-1,0;-.5498,-.8843,0;-1.1923,-.8842,0;.4924,.087,0;.1707,-.4699,0;.1697,1.4755,0;.4912,.9192,0;-1.1965,1.892,0;-.5528,1.8937,0;-2.929,1.8937,0;-2.2848,1.8937,0;-3.967,.9157,0;-.6227,.9406,0;-.4372,.2583,0;-1.1195,.0728,0;-5.3851,2.4312,0;

Duplicates CHEMBL109415_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109415_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109415_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109415_s0_t0.sdf

Formula	C₁₈H₂₁NO₂
MW	283.37
InChIKey	OCTMFMVEZULIGY-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.7938
PSA	46.17
MR	84.0627
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.13334
PM7_Total_Energy_ev	-3271.7383
PM7_Electronic_Energy_ev	-24517.46423
PM7_Dipole_Debye	5.54882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.687
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	308.86
PM7_COSMO_Volue_cubic_ang	351.07
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	8.687
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	2.5772862159521193
OPENEYE_Name	(2~{S},8~{a}~{S})-8~{a}-methyl-3-oxo-~{N}-phenyl-1,2,5,6,7,8-hexahydronaphthalene-2-carboxamide
SMILES	c1ccc(cc1)NC(=O)C2C(=O)C=C3CCCCC3(C2)C
Canonical_SMILES	O=C([C@H]1C[C@]2(C)CCCCC2=CC1=O)Nc1ccccc1
InChI	1/C18H21NO2/c1-18-10-6-5-7-13(18)11-16(20)15(12-18)17(21)19-14-8-3-2-4-9-14/h2-4,8-9,11,15H,5-7,10,12H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H21NO2/c1-18-10-6-5-7-13(18)11-16(20)15(12-18)17(21)19-14-8-3-2-4-9-14/h2-4,8-9,11,15H,5-7,10,12H2,1H3,(H,19,21)/t15-,18-/m0/s1
AuxInfo	1/1/N:18,1,2,3,12,13,11,4,5,14,7,15,8,6,16,9,10,17,19,20,21/E:(3,4)(8,9)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s8;s11;s12;s13;;s9s10s15;s8s14s15;s17;s6s10;d9;d10;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;/rC:-6.1057,5.6403,0;-5.1197,5.4734,0;-6.7477,4.8737,0;-4.7722,4.5301,0;-6.4003,3.9304,0;-5.4108,3.7539,0;-2.6069,-.5,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-4.0797,2.6456,0;-.871,-.5011,0;;-.0013,1.0057,0;-.8736,1.5102,0;-2.6069,1.5113,0;-3.4748,1.0035,0;-1.739,1.0035,0;-.8711,.5067,0;-5.0651,2.8155,0;-4.3401,-.5034,0;-3.4398,3.4142,0;-6.2785,6.1095,0;-4.8003,5.8581,0;-7.2404,4.9593,0;-4.2793,4.4466,0;-6.7213,3.5471,0;-2.6071,-1,0;-.5498,-.8843,0;-1.1923,-.8842,0;.4924,.087,0;.1707,-.4699,0;.1697,1.4755,0;.4912,.9192,0;-1.1965,1.892,0;-.5528,1.8937,0;-2.929,1.8937,0;-2.2848,1.8937,0;-3.967,.9157,0;-.6227,.9406,0;-.4372,.2583,0;-1.1195,.0728,0;-5.3851,2.4312,0;
Duplicates	CHEMBL109415_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109415_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109415_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109415_s0_t0.sdf