CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106276_s0 (6596)

Formula C₁₆H₁₇NO₃

MW 271.32

InChIKey JIXXFNOCKFNFDO-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.5482

PSA 58.56

MR 77.7037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.50203

PM7_Total_Energy_ev -3267.17444

PM7_Electronic_Energy_ev -22949.70975

PM7_Dipole_Debye 3.96632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.246

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 292.89

PM7_COSMO_Volue_cubic_ang 320.11

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 8.246

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -4.499

PM7_Electronigativity_ev 4.499

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 2.700960902054977

OPENEYE_Name ~{N}-[(2~{S})-4-hydroxy-9-methoxy-2,3-dihydro-1~{H}-phenalen-2-yl]acetamide

SMILES c1cc(c2c3c1ccc(c3CC(C2)NC(=O)C)OC)O

Canonical_SMILES COc1ccc2c3c1C[C@@H](NC(=O)C)Cc3c(cc2)O

InChI 1/C16H17NO3/c1-9(18)17-11-7-12-14(19)5-3-10-4-6-15(20-2)13(8-11)16(10)12/h3-6,11,19H,7-8H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H17NO3/c1-9(18)17-11-7-12-14(19)5-3-10-4-6-15(20-2)13(8-11)16(10)12/h3-6,11,19H,7-8H2,1-2H3,(H,17,18)/t11-/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,4,12,13,11,5,14,7,8,9,10,6,17,18,19,20/F:m/rA:37cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;d5;s6;s6;s3d7;s4d8;;s7;s8;s12s13;s11;;s11s14;d11;s9;s10s16;s1;s2;s3;s4;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s19;/rC:.8707,-.4993,0;2.6039,-.5053,0;;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;0,1.0089,0;3.4848,1.0014,0;1.0008,5.3084,0;.8761,2.5245,0;2.6262,2.5061,0;1.7576,3.0193,0;.3669,6.0817,0;5.2169,1.0027,0;.6481,4.3726,0;1.9876,5.4708,0;-.8675,1.5063,0;4.3505,1.502,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9121,-.2598,0;.383,2.4414,0;.7097,2.996,0;2.8024,2.974,0;3.1175,2.4134,0;2.0831,3.3988,0;.7535,6.3987,0;-.0198,5.7647,0;.0499,6.4684,0;4.9672,.5695,0;5.4665,1.4359,0;5.65,.753,0;.1547,4.2914,0;-1.2998,1.2551,0;

Duplicates CHEMBL106276_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106276_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106276_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106276_s0.sdf

Formula	C₁₆H₁₇NO₃
MW	271.32
InChIKey	JIXXFNOCKFNFDO-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.5482
PSA	58.56
MR	77.7037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.50203
PM7_Total_Energy_ev	-3267.17444
PM7_Electronic_Energy_ev	-22949.70975
PM7_Dipole_Debye	3.96632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.246
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	292.89
PM7_COSMO_Volue_cubic_ang	320.11
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	8.246
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-4.499
PM7_Electronigativity_ev	4.499
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	2.700960902054977
OPENEYE_Name	~{N}-[(2~{S})-4-hydroxy-9-methoxy-2,3-dihydro-1~{H}-phenalen-2-yl]acetamide
SMILES	c1cc(c2c3c1ccc(c3CC(C2)NC(=O)C)OC)O
Canonical_SMILES	COc1ccc2c3c1C[C@@H](NC(=O)C)Cc3c(cc2)O
InChI	1/C16H17NO3/c1-9(18)17-11-7-12-14(19)5-3-10-4-6-15(20-2)13(8-11)16(10)12/h3-6,11,19H,7-8H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H17NO3/c1-9(18)17-11-7-12-14(19)5-3-10-4-6-15(20-2)13(8-11)16(10)12/h3-6,11,19H,7-8H2,1-2H3,(H,17,18)/t11-/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,4,12,13,11,5,14,7,8,9,10,6,17,18,19,20/F:m/rA:37cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;d5;s6;s6;s3d7;s4d8;;s7;s8;s12s13;s11;;s11s14;d11;s9;s10s16;s1;s2;s3;s4;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s19;/rC:.8707,-.4993,0;2.6039,-.5053,0;;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;0,1.0089,0;3.4848,1.0014,0;1.0008,5.3084,0;.8761,2.5245,0;2.6262,2.5061,0;1.7576,3.0193,0;.3669,6.0817,0;5.2169,1.0027,0;.6481,4.3726,0;1.9876,5.4708,0;-.8675,1.5063,0;4.3505,1.502,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9121,-.2598,0;.383,2.4414,0;.7097,2.996,0;2.8024,2.974,0;3.1175,2.4134,0;2.0831,3.3988,0;.7535,6.3987,0;-.0198,5.7647,0;.0499,6.4684,0;4.9672,.5695,0;5.4665,1.4359,0;5.65,.753,0;.1547,4.2914,0;-1.2998,1.2551,0;
Duplicates	CHEMBL106276_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106276_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106276_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106276_s0.sdf