CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109953_s0 (10732)

Formula C₁₇H₂₀N₂O₂

MW 284.36

InChIKey NZSFZPNHQAZCMH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.10288

PSA 64.33

MR 83.2298

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.66092

PM7_Total_Energy_ev -3321.182

PM7_Electronic_Energy_ev -25911.63713

PM7_Dipole_Debye 5.50831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 301.57

PM7_COSMO_Volue_cubic_ang 356.33

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 8.91

PM7_Global_Hardness_ev 4.455

PM7_Global_Softness_ev 0.2244668911335578

PM7_Chemical_Potential_ev -5.061

PM7_Electronigativity_ev 5.061

PM7_Back_Donation_Energy_ev -1.11375

PM7_Electrophilicity_ev 2.8747161616161616

OPENEYE_Name (3~{R},4~{S})-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)tetralin-6-carbonitrile

SMILES C(#N)c1ccc2c(c1)C(C(C(C2)(C)C)O)N3C(=O)CCC3

Canonical_SMILES N#Cc1ccc2c(c1)[C@H](N1CCCC1=O)[C@@H](C(C2)(C)C)O

InChI 1/C17H20N2O2/c1-17(2)9-12-6-5-11(10-18)8-13(12)15(16(17)21)19-7-3-4-14(19)20/h5-6,8,15-16,21H,3-4,7,9H2,1-2H3

InChI_3D 1S/C17H20N2O2/c1-17(2)9-12-6-5-11(10-18)8-13(12)15(16(17)21)19-7-3-4-14(19)20/h5-6,8,15-16,21H,3-4,7,9H2,1-2H3/t15-,16-/m0/s1

AuxInfo 1/0/N:16,17,11,10,2,3,12,4,9,1,5,6,7,8,13,14,15,18,19,20,21/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s3;s4d6;;s6;s8;s10;s11;s7;s13;s9s14;s15;s15;t1;s8s12s13;d8;s14;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s21;/rC:3.1562,4.7732,0;1.5241,5.3698,0;.533,5.2,0;1.8273,3.6605,0;2.1713,4.6,0;.1955,4.2528,0;.8416,3.4822,0;-.3065,.9518,0;-.793,4.0838,0;;1.0015,0,0;1.3133,.9518,0;.4993,2.5426,0;-.4899,2.3657,0;-1.1361,3.1363,0;-2.6525,4.0098,0;-1.7786,2.37,0;4.1411,4.9464,0;.5008,1.5426,0;-1.2577,1.2604,0;.1112,.7221,0;1.696,5.8394,0;.2112,5.5828,0;2.1492,3.2779,0;-.7916,4.5838,0;-1.2854,4.1709,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.9917,2.4561,0;-.9228,2.1154,0;-2.4029,4.443,0;-2.9021,3.5765,0;-3.0858,4.2593,0;-2.1617,2.6913,0;-1.3955,2.0488,0;-2.0999,1.9869,0;.6037,.636,0;

Duplicates CHEMBL109953_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109953_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109953_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109953_s0.sdf

Formula	C₁₇H₂₀N₂O₂
MW	284.36
InChIKey	NZSFZPNHQAZCMH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.10288
PSA	64.33
MR	83.2298
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.66092
PM7_Total_Energy_ev	-3321.182
PM7_Electronic_Energy_ev	-25911.63713
PM7_Dipole_Debye	5.50831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	301.57
PM7_COSMO_Volue_cubic_ang	356.33
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	8.91
PM7_Global_Hardness_ev	4.455
PM7_Global_Softness_ev	0.2244668911335578
PM7_Chemical_Potential_ev	-5.061
PM7_Electronigativity_ev	5.061
PM7_Back_Donation_Energy_ev	-1.11375
PM7_Electrophilicity_ev	2.8747161616161616
OPENEYE_Name	(3~{R},4~{S})-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)tetralin-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(C(C(C2)(C)C)O)N3C(=O)CCC3
Canonical_SMILES	N#Cc1ccc2c(c1)[C@H](N1CCCC1=O)[C@@H](C(C2)(C)C)O
InChI	1/C17H20N2O2/c1-17(2)9-12-6-5-11(10-18)8-13(12)15(16(17)21)19-7-3-4-14(19)20/h5-6,8,15-16,21H,3-4,7,9H2,1-2H3
InChI_3D	1S/C17H20N2O2/c1-17(2)9-12-6-5-11(10-18)8-13(12)15(16(17)21)19-7-3-4-14(19)20/h5-6,8,15-16,21H,3-4,7,9H2,1-2H3/t15-,16-/m0/s1
AuxInfo	1/0/N:16,17,11,10,2,3,12,4,9,1,5,6,7,8,13,14,15,18,19,20,21/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s3;s4d6;;s6;s8;s10;s11;s7;s13;s9s14;s15;s15;t1;s8s12s13;d8;s14;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s21;/rC:3.1562,4.7732,0;1.5241,5.3698,0;.533,5.2,0;1.8273,3.6605,0;2.1713,4.6,0;.1955,4.2528,0;.8416,3.4822,0;-.3065,.9518,0;-.793,4.0838,0;;1.0015,0,0;1.3133,.9518,0;.4993,2.5426,0;-.4899,2.3657,0;-1.1361,3.1363,0;-2.6525,4.0098,0;-1.7786,2.37,0;4.1411,4.9464,0;.5008,1.5426,0;-1.2577,1.2604,0;.1112,.7221,0;1.696,5.8394,0;.2112,5.5828,0;2.1492,3.2779,0;-.7916,4.5838,0;-1.2854,4.1709,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.9917,2.4561,0;-.9228,2.1154,0;-2.4029,4.443,0;-2.9021,3.5765,0;-3.0858,4.2593,0;-2.1617,2.6913,0;-1.3955,2.0488,0;-2.0999,1.9869,0;.6037,.636,0;
Duplicates	CHEMBL109953_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109953_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109953_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109953_s0.sdf