CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101274 (1357)

Formula C₁₄H₁₈N₂O₃

MW 262.31

InChIKey MYZDELZLTZGBIL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

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 0.37

logP 1.2149

PSA 62.66

MR 73.3268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.93071

PM7_Total_Energy_ev -3220.96119

PM7_Electronic_Energy_ev -23578.35073

PM7_Dipole_Debye 6.51286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev -0.204

PM7_COSMO_Area_square_ang 271.8

PM7_COSMO_Volue_cubic_ang 316.35

PM7_Electron_Affinity_ev 0.204

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 2.4923056650246305

OPENEYE_Name 1-[(3~{S},4~{R})-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]pyrrolidin-2-one

SMILES c1cc2c(nc1)OC(C(C2N3C(=O)CCC3)O)(C)C

Canonical_SMILES O=C1CCCN1[C@@H]1c2cccnc2OC([C@H]1O)(C)C

InChI 1/C14H18N2O3/c1-14(2)12(18)11(16-8-4-6-10(16)17)9-5-3-7-15-13(9)19-14/h3,5,7,11-12,18H,4,6,8H2,1-2H3

InChI_3D 1S/C14H18N2O3/c1-14(2)12(18)11(16-8-4-6-10(16)17)9-5-3-7-15-13(9)19-14/h3,5,7,11-12,18H,4,6,8H2,1-2H3/t11-,12+/m1/s1

AuxInfo 1/0/N:13,14,1,8,2,7,3,9,4,6,10,11,5,12,15,16,17,19,18/E:(1,2)/rA:37cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;s6;s7;s8;s4;s10;s11;s12;s12;d3s5;s6s9s10;d6;s5s12;s11;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s19;/rC:;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;3.4873,-2.8111,0;4.3328,-3.3449,0;5.1013,-2.7028,0;4.7303,-1.7725,0;2.6038,-.4989,0;3.4748,.0023,0;3.4735,1.0079,0;4.0721,2.6524,0;4.4584,.8349,0;.8679,1.5135,0;3.728,-1.8401,0;2.5595,-3.1842,0;2.6012,1.5123,0;5.1981,.3068,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;4.6914,-3.6933,0;4.0235,-3.7378,0;5.5436,-2.4696,0;5.3797,-3.1181,0;4.645,-1.2798,0;5.2114,-1.6365,0;2.2826,-.882,0;3.6456,-.4676,0;4.5419,2.4813,0;3.6022,2.8234,0;4.2431,3.1222,0;4.5449,1.3273,0;4.3719,.3424,0;4.9509,.7484,0;5.5196,-.0761,0;

Duplicates CHEMBL101274

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101274.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101274.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101274.sdf

Formula	C₁₄H₁₈N₂O₃
MW	262.31
InChIKey	MYZDELZLTZGBIL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
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	0.37
logP	1.2149
PSA	62.66
MR	73.3268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.93071
PM7_Total_Energy_ev	-3220.96119
PM7_Electronic_Energy_ev	-23578.35073
PM7_Dipole_Debye	6.51286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	-0.204
PM7_COSMO_Area_square_ang	271.8
PM7_COSMO_Volue_cubic_ang	316.35
PM7_Electron_Affinity_ev	0.204
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	2.4923056650246305
OPENEYE_Name	1-[(3~{S},4~{R})-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]pyrrolidin-2-one
SMILES	c1cc2c(nc1)OC(C(C2N3C(=O)CCC3)O)(C)C
Canonical_SMILES	O=C1CCCN1[C@@H]1c2cccnc2OC([C@H]1O)(C)C
InChI	1/C14H18N2O3/c1-14(2)12(18)11(16-8-4-6-10(16)17)9-5-3-7-15-13(9)19-14/h3,5,7,11-12,18H,4,6,8H2,1-2H3
InChI_3D	1S/C14H18N2O3/c1-14(2)12(18)11(16-8-4-6-10(16)17)9-5-3-7-15-13(9)19-14/h3,5,7,11-12,18H,4,6,8H2,1-2H3/t11-,12+/m1/s1
AuxInfo	1/0/N:13,14,1,8,2,7,3,9,4,6,10,11,5,12,15,16,17,19,18/E:(1,2)/rA:37cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;s6;s7;s8;s4;s10;s11;s12;s12;d3s5;s6s9s10;d6;s5s12;s11;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s19;/rC:;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;3.4873,-2.8111,0;4.3328,-3.3449,0;5.1013,-2.7028,0;4.7303,-1.7725,0;2.6038,-.4989,0;3.4748,.0023,0;3.4735,1.0079,0;4.0721,2.6524,0;4.4584,.8349,0;.8679,1.5135,0;3.728,-1.8401,0;2.5595,-3.1842,0;2.6012,1.5123,0;5.1981,.3068,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;4.6914,-3.6933,0;4.0235,-3.7378,0;5.5436,-2.4696,0;5.3797,-3.1181,0;4.645,-1.2798,0;5.2114,-1.6365,0;2.2826,-.882,0;3.6456,-.4676,0;4.5419,2.4813,0;3.6022,2.8234,0;4.2431,3.1222,0;4.5449,1.3273,0;4.3719,.3424,0;4.9509,.7484,0;5.5196,-.0761,0;
Duplicates	CHEMBL101274
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101274.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101274.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101274.sdf