CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103204 (3312)

Formula C₁₄H₁₈N₂O₃

MW 262.31

InChIKey ZVMJLFIGCUEPHQ-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 -0.01

logP 1.2149

PSA 62.66

MR 73.3268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.10354

PM7_Total_Energy_ev -3220.9702

PM7_Electronic_Energy_ev -23567.11658

PM7_Dipole_Debye 6.95347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -0.255

PM7_COSMO_Area_square_ang 269.12

PM7_COSMO_Volue_cubic_ang 314.93

PM7_Electron_Affinity_ev 0.255

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 2.5137201865423053

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

SMILES c1cncc2c1C(C(C(O2)(C)C)O)N3C(=O)CCC3

Canonical_SMILES O=C1CCCN1[C@@H]1c2ccncc2OC([C@H]1O)(C)C

InChI 1/C14H18N2O3/c1-14(2)13(18)12(16-7-3-4-11(16)17)9-5-6-15-8-10(9)19-14/h5-6,8,12-13,18H,3-4,7H2,1-2H3

InChI_3D 1S/C14H18N2O3/c1-14(2)13(18)12(16-7-3-4-11(16)17)9-5-6-15-8-10(9)19-14/h5-6,8,12-13,18H,3-4,7H2,1-2H3/t12-,13+/m1/s1

AuxInfo 1/0/N:13,14,8,7,1,2,9,3,4,5,6,10,11,12,15,16,17,19,18/E:(1,2)/rA:37cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;s6;s7;s8;s4;s10;s11;s12;s12;s2d3;s6s9s10;d6;s5s12;s11;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s19;/rC:-2.6069,-.5,0;-3.4748,-.0023,0;-2.6069,1.5112,0;-1.7377,-.0023,0;-1.739,1.0033,0;.0125,-2.8134,0;.858,-3.3472,0;1.6265,-2.7051,0;1.2555,-1.7748,0;-.871,-.5012,0;;-.0013,1.0056,0;.5973,2.6501,0;.9836,.8326,0;-3.4748,1.0033,0;.2532,-1.8424,0;-.9153,-3.1865,0;-.8736,1.51,0;1.7233,.3045,0;-2.6071,-1,0;-3.9074,-.2529,0;-2.6069,2.0112,0;1.2166,-3.6956,0;.5487,-3.7401,0;2.0688,-2.4719,0;1.9049,-3.1204,0;1.1702,-1.2821,0;1.7366,-1.6388,0;-1.1922,-.8843,0;.1708,-.4699,0;.1274,2.8211,0;1.0671,2.479,0;.7683,3.1199,0;.8971,.3401,0;1.0701,1.325,0;1.4761,.7461,0;2.0448,-.0784,0;

Duplicates CHEMBL103204

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103204.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103204.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103204.sdf

Formula	C₁₄H₁₈N₂O₃
MW	262.31
InChIKey	ZVMJLFIGCUEPHQ-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	-0.01
logP	1.2149
PSA	62.66
MR	73.3268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.10354
PM7_Total_Energy_ev	-3220.9702
PM7_Electronic_Energy_ev	-23567.11658
PM7_Dipole_Debye	6.95347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-0.255
PM7_COSMO_Area_square_ang	269.12
PM7_COSMO_Volue_cubic_ang	314.93
PM7_Electron_Affinity_ev	0.255
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	2.5137201865423053
OPENEYE_Name	1-[(3~{S},4~{R})-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-c]pyridin-4-yl]pyrrolidin-2-one
SMILES	c1cncc2c1C(C(C(O2)(C)C)O)N3C(=O)CCC3
Canonical_SMILES	O=C1CCCN1[C@@H]1c2ccncc2OC([C@H]1O)(C)C
InChI	1/C14H18N2O3/c1-14(2)13(18)12(16-7-3-4-11(16)17)9-5-6-15-8-10(9)19-14/h5-6,8,12-13,18H,3-4,7H2,1-2H3
InChI_3D	1S/C14H18N2O3/c1-14(2)13(18)12(16-7-3-4-11(16)17)9-5-6-15-8-10(9)19-14/h5-6,8,12-13,18H,3-4,7H2,1-2H3/t12-,13+/m1/s1
AuxInfo	1/0/N:13,14,8,7,1,2,9,3,4,5,6,10,11,12,15,16,17,19,18/E:(1,2)/rA:37cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;s6;s7;s8;s4;s10;s11;s12;s12;s2d3;s6s9s10;d6;s5s12;s11;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s19;/rC:-2.6069,-.5,0;-3.4748,-.0023,0;-2.6069,1.5112,0;-1.7377,-.0023,0;-1.739,1.0033,0;.0125,-2.8134,0;.858,-3.3472,0;1.6265,-2.7051,0;1.2555,-1.7748,0;-.871,-.5012,0;;-.0013,1.0056,0;.5973,2.6501,0;.9836,.8326,0;-3.4748,1.0033,0;.2532,-1.8424,0;-.9153,-3.1865,0;-.8736,1.51,0;1.7233,.3045,0;-2.6071,-1,0;-3.9074,-.2529,0;-2.6069,2.0112,0;1.2166,-3.6956,0;.5487,-3.7401,0;2.0688,-2.4719,0;1.9049,-3.1204,0;1.1702,-1.2821,0;1.7366,-1.6388,0;-1.1922,-.8843,0;.1708,-.4699,0;.1274,2.8211,0;1.0671,2.479,0;.7683,3.1199,0;.8971,.3401,0;1.0701,1.325,0;1.4761,.7461,0;2.0448,-.0784,0;
Duplicates	CHEMBL103204
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103204.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103204.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103204.sdf