CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109415_s0_t1 (10115)

Formula C₁₈H₂₁NO₂

MW 283.37

InChIKey GSLBNNGFUJPJJG-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 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.4206

PSA 49.33

MR 84.9605

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.67967

PM7_Total_Energy_ev -3271.66687

PM7_Electronic_Energy_ev -24444.72259

PM7_Dipole_Debye 5.452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 310.76

PM7_COSMO_Volue_cubic_ang 350.06

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 8.416

PM7_Global_Hardness_ev 4.208

PM7_Global_Softness_ev 0.2376425855513308

PM7_Chemical_Potential_ev -4.581

PM7_Electronigativity_ev 4.581

PM7_Back_Donation_Energy_ev -1.052

PM7_Electrophilicity_ev 2.4935314876425854

OPENEYE_Name (8~{a}~{S})-3-hydroxy-8~{a}-methyl-~{N}-phenyl-5,6,7,8-tetrahydro-1~{H}-naphthalene-2-carboxamide

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

Canonical_SMILES O=C(C1=C(O)C=C2[C@@](C1)(C)CCCC2)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/h2-4,8-9,11,20H,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/h2-4,8-9,11,20H,5-7,10,12H2,1H3,(H,19,21)/t18-/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;;d9s10s15;s8s14s15;s17;s6s10;s9;d10;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s19;s20;/rC:-7.8183,2.4961,0;-6.9551,3.0012,0;-7.8183,1.4961,0;-6.0831,2.5011,0;-6.9463,.996,0;-6.0743,1.496,0;-2.6069,-.5,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-4.3423,1.501,0;-.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;-5.2068,.9985,0;-4.3401,-.5034,0;-4.3452,2.501,0;-8.252,2.7449,0;-6.9573,3.5012,0;-8.2509,1.2455,0;-5.6516,2.7536,0;-6.9463,.496,0;-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;-.6227,.9406,0;-.4372,.2583,0;-1.1195,.0728,0;-5.2054,.4985,0;-4.3394,-1.0034,0;

Duplicates CHEMBL109415_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109415_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109415_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109415_s0_t1.sdf

Formula	C₁₈H₂₁NO₂
MW	283.37
InChIKey	GSLBNNGFUJPJJG-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	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.4206
PSA	49.33
MR	84.9605
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.67967
PM7_Total_Energy_ev	-3271.66687
PM7_Electronic_Energy_ev	-24444.72259
PM7_Dipole_Debye	5.452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	310.76
PM7_COSMO_Volue_cubic_ang	350.06
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	8.416
PM7_Global_Hardness_ev	4.208
PM7_Global_Softness_ev	0.2376425855513308
PM7_Chemical_Potential_ev	-4.581
PM7_Electronigativity_ev	4.581
PM7_Back_Donation_Energy_ev	-1.052
PM7_Electrophilicity_ev	2.4935314876425854
OPENEYE_Name	(8~{a}~{S})-3-hydroxy-8~{a}-methyl-~{N}-phenyl-5,6,7,8-tetrahydro-1~{H}-naphthalene-2-carboxamide
SMILES	c1ccc(cc1)NC(=O)C2=C(C=C3CCCCC3(C2)C)O
Canonical_SMILES	O=C(C1=C(O)C=C2[C@@](C1)(C)CCCC2)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/h2-4,8-9,11,20H,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/h2-4,8-9,11,20H,5-7,10,12H2,1H3,(H,19,21)/t18-/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;;d9s10s15;s8s14s15;s17;s6s10;s9;d10;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s19;s20;/rC:-7.8183,2.4961,0;-6.9551,3.0012,0;-7.8183,1.4961,0;-6.0831,2.5011,0;-6.9463,.996,0;-6.0743,1.496,0;-2.6069,-.5,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-4.3423,1.501,0;-.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;-5.2068,.9985,0;-4.3401,-.5034,0;-4.3452,2.501,0;-8.252,2.7449,0;-6.9573,3.5012,0;-8.2509,1.2455,0;-5.6516,2.7536,0;-6.9463,.496,0;-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;-.6227,.9406,0;-.4372,.2583,0;-1.1195,.0728,0;-5.2054,.4985,0;-4.3394,-1.0034,0;
Duplicates	CHEMBL109415_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109415_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109415_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109415_s0_t1.sdf