CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108000 (8565)

Formula C₁₆H₁₈N₂O₃

MW 286.33

InChIKey UDLLSTGYNPOHKO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.82448

PSA 73.56

MR 80.9638

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.32909

PM7_Total_Energy_ev -3466.45067

PM7_Electronic_Energy_ev -25986.31438

PM7_Dipole_Debye 4.90734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.176

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 298.63

PM7_COSMO_Volue_cubic_ang 344.15

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 9.176

PM7_Energy_Gap_ev 8.642

PM7_Global_Hardness_ev 4.321

PM7_Global_Softness_ev 0.23142791020597084

PM7_Chemical_Potential_ev -4.855

PM7_Electronigativity_ev 4.855

PM7_Back_Donation_Energy_ev -1.08025

PM7_Electrophilicity_ev 2.727496528581347

OPENEYE_Name (3~{S})-3-hydroxy-2,2-dimethyl-5-(2-oxopyrrolidin-1-yl)chromane-6-carbonitrile

SMILES C(#N)c1ccc2c(c1N3C(=O)CCC3)CC(C(O2)(C)C)O

Canonical_SMILES N#Cc1ccc2c(c1N1CCCC1=O)C[C@@H](C(O2)(C)C)O

InChI 1/C16H18N2O3/c1-16(2)13(19)8-11-12(21-16)6-5-10(9-17)15(11)18-7-3-4-14(18)20/h5-6,13,19H,3-4,7-8H2,1-2H3

InChI_3D 1S/C16H18N2O3/c1-16(2)13(19)8-11-12(21-16)6-5-10(9-17)15(11)18-7-3-4-14(18)20/h5-6,13,19H,3-4,7-8H2,1-2H3/t13-/m0/s1

AuxInfo 1/0/N:15,16,11,10,2,3,12,9,1,4,5,7,13,8,6,14,17,18,21,19,20/E:(1,2)/rA:39cCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;s1s2;;d4s5;s3d5;;s5;s8;s10;s11;s9;s13;s14;s14;t1;s6s8s12;d8;s7s14;s13;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s21;/rC:-1.234,2.5356,0;-.3718,4.0443,0;.4951,4.5542,0;-.3697,3.0386,0;1.3663,3.041,0;.4993,2.5426,0;1.3656,4.0479,0;-.3065,.9518,0;2.2339,2.5408,0;;1.0015,0,0;1.3133,.9518,0;3.1064,3.0421,0;3.1056,4.0491,0;3.7052,5.6932,0;4.829,3.7454,0;-2.0983,2.0326,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2324,4.5549,0;3.7031,1.397,0;-.8061,4.2921,0;.4939,5.0542,0;2.5548,2.1574,0;1.9124,2.1578,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;3.5988,3.1289,0;3.2354,5.8645,0;4.1749,5.5219,0;3.8765,6.163,0;4.9158,4.2378,0;4.7422,3.253,0;5.3214,3.6586,0;4.1954,1.3097,0;

Duplicates CHEMBL108000

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108000.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108000.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108000.sdf

Formula	C₁₆H₁₈N₂O₃
MW	286.33
InChIKey	UDLLSTGYNPOHKO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.82448
PSA	73.56
MR	80.9638
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.32909
PM7_Total_Energy_ev	-3466.45067
PM7_Electronic_Energy_ev	-25986.31438
PM7_Dipole_Debye	4.90734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.176
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	298.63
PM7_COSMO_Volue_cubic_ang	344.15
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	9.176
PM7_Energy_Gap_ev	8.642
PM7_Global_Hardness_ev	4.321
PM7_Global_Softness_ev	0.23142791020597084
PM7_Chemical_Potential_ev	-4.855
PM7_Electronigativity_ev	4.855
PM7_Back_Donation_Energy_ev	-1.08025
PM7_Electrophilicity_ev	2.727496528581347
OPENEYE_Name	(3~{S})-3-hydroxy-2,2-dimethyl-5-(2-oxopyrrolidin-1-yl)chromane-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1N3C(=O)CCC3)CC(C(O2)(C)C)O
Canonical_SMILES	N#Cc1ccc2c(c1N1CCCC1=O)C[C@@H](C(O2)(C)C)O
InChI	1/C16H18N2O3/c1-16(2)13(19)8-11-12(21-16)6-5-10(9-17)15(11)18-7-3-4-14(18)20/h5-6,13,19H,3-4,7-8H2,1-2H3
InChI_3D	1S/C16H18N2O3/c1-16(2)13(19)8-11-12(21-16)6-5-10(9-17)15(11)18-7-3-4-14(18)20/h5-6,13,19H,3-4,7-8H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:15,16,11,10,2,3,12,9,1,4,5,7,13,8,6,14,17,18,21,19,20/E:(1,2)/rA:39cCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;s1s2;;d4s5;s3d5;;s5;s8;s10;s11;s9;s13;s14;s14;t1;s6s8s12;d8;s7s14;s13;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s21;/rC:-1.234,2.5356,0;-.3718,4.0443,0;.4951,4.5542,0;-.3697,3.0386,0;1.3663,3.041,0;.4993,2.5426,0;1.3656,4.0479,0;-.3065,.9518,0;2.2339,2.5408,0;;1.0015,0,0;1.3133,.9518,0;3.1064,3.0421,0;3.1056,4.0491,0;3.7052,5.6932,0;4.829,3.7454,0;-2.0983,2.0326,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2324,4.5549,0;3.7031,1.397,0;-.8061,4.2921,0;.4939,5.0542,0;2.5548,2.1574,0;1.9124,2.1578,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;3.5988,3.1289,0;3.2354,5.8645,0;4.1749,5.5219,0;3.8765,6.163,0;4.9158,4.2378,0;4.7422,3.253,0;5.3214,3.6586,0;4.1954,1.3097,0;
Duplicates	CHEMBL108000
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108000.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108000.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108000.sdf