CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106594 (6969)

Formula C₁₇H₂₀N₂O₃

MW 300.36

InChIKey NFIIWGSDYMHHET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

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 1.34

logP 2.08168

PSA 73.56

MR 85.0918

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.94663

PM7_Total_Energy_ev -3616.25564

PM7_Electronic_Energy_ev -28670.93414

PM7_Dipole_Debye 7.52476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 303.48

PM7_COSMO_Volue_cubic_ang 365.84

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 8.775

PM7_Global_Hardness_ev 4.3875

PM7_Global_Softness_ev 0.22792022792022792

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -1.096875

PM7_Electrophilicity_ev 2.6613169515669517

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

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(C)O)N3C(=O)CCC3

Canonical_SMILES N#Cc1ccc2c(c1)[C@@H](N1CCCC1=O)[C@](C(O2)(C)C)(C)O

InChI 1/C17H20N2O3/c1-16(2)17(3,21)15(19-8-4-5-14(19)20)12-9-11(10-18)6-7-13(12)22-16/h6-7,9,15,21H,4-5,8H2,1-3H3

InChI_3D 1S/C17H20N2O3/c1-16(2)17(3,21)15(19-8-4-5-14(19)20)12-9-11(10-18)6-7-13(12)22-16/h6-7,9,15,21H,4-5,8H2,1-3H3/t15-,17+/m1/s1

AuxInfo 1/0/N:16,17,15,10,9,2,3,11,4,1,5,6,7,8,12,14,13,18,19,20,22,21/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;s8;s9;s10;s6;s12;s13;s13;s14;s14;t1;s8s11s12;d8;s7s14;s13;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s22;/rC:-2.4039,.3487,0;-2.4635,2.7642,0;-2.1288,3.7126,0;-.8298,2.1766,0;-1.8141,1.9963,0;-.4877,3.1163,0;-1.1369,3.8861,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4981,3.2926,0;.8425,4.2381,0;.1932,5.0079,0;2.3587,3.3642,0;1.0583,5.5095,0;-.4072,6.6516,0;-2.7409,-.5928,0;.5008,1.5426,0;-1.2577,1.2604,0;-.8004,4.8322,0;1.9652,5.5805,0;-2.9553,2.674,0;-2.4518,4.0943,0;-.5072,1.7947,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.9906,3.2061,0;2.6084,3.7974,0;2.109,2.931,0;2.7918,3.1145,0;.8075,5.942,0;1.3091,5.0769,0;1.4909,5.7603,0;.0624,6.8232,0;-.5788,7.1213,0;-.8768,6.4801,0;2.4577,5.4945,0;

Duplicates CHEMBL106594

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106594.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106594.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106594.sdf

Formula	C₁₇H₂₀N₂O₃
MW	300.36
InChIKey	NFIIWGSDYMHHET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
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	1.34
logP	2.08168
PSA	73.56
MR	85.0918
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.94663
PM7_Total_Energy_ev	-3616.25564
PM7_Electronic_Energy_ev	-28670.93414
PM7_Dipole_Debye	7.52476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	303.48
PM7_COSMO_Volue_cubic_ang	365.84
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	8.775
PM7_Global_Hardness_ev	4.3875
PM7_Global_Softness_ev	0.22792022792022792
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-1.096875
PM7_Electrophilicity_ev	2.6613169515669517
OPENEYE_Name	(3~{S},4~{R})-3-hydroxy-2,2,3-trimethyl-4-(2-oxopyrrolidin-1-yl)chromane-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(C)O)N3C(=O)CCC3
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](N1CCCC1=O)[C@](C(O2)(C)C)(C)O
InChI	1/C17H20N2O3/c1-16(2)17(3,21)15(19-8-4-5-14(19)20)12-9-11(10-18)6-7-13(12)22-16/h6-7,9,15,21H,4-5,8H2,1-3H3
InChI_3D	1S/C17H20N2O3/c1-16(2)17(3,21)15(19-8-4-5-14(19)20)12-9-11(10-18)6-7-13(12)22-16/h6-7,9,15,21H,4-5,8H2,1-3H3/t15-,17+/m1/s1
AuxInfo	1/0/N:16,17,15,10,9,2,3,11,4,1,5,6,7,8,12,14,13,18,19,20,22,21/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;s8;s9;s10;s6;s12;s13;s13;s14;s14;t1;s8s11s12;d8;s7s14;s13;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s22;/rC:-2.4039,.3487,0;-2.4635,2.7642,0;-2.1288,3.7126,0;-.8298,2.1766,0;-1.8141,1.9963,0;-.4877,3.1163,0;-1.1369,3.8861,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4981,3.2926,0;.8425,4.2381,0;.1932,5.0079,0;2.3587,3.3642,0;1.0583,5.5095,0;-.4072,6.6516,0;-2.7409,-.5928,0;.5008,1.5426,0;-1.2577,1.2604,0;-.8004,4.8322,0;1.9652,5.5805,0;-2.9553,2.674,0;-2.4518,4.0943,0;-.5072,1.7947,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.9906,3.2061,0;2.6084,3.7974,0;2.109,2.931,0;2.7918,3.1145,0;.8075,5.942,0;1.3091,5.0769,0;1.4909,5.7603,0;.0624,6.8232,0;-.5788,7.1213,0;-.8768,6.4801,0;2.4577,5.4945,0;
Duplicates	CHEMBL106594
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106594.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106594.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106594.sdf