CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105038 (5245)

Formula C₁₈H₁₈N₂O₄

MW 326.35

InChIKey PMJNYIBFTBBGIL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 1.81188

PSA 84.48

MR 87.1918

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.94879

PM7_Total_Energy_ev -4005.13501

PM7_Electronic_Energy_ev -31772.22393

PM7_Dipole_Debye 8.47722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.207

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 321.32

PM7_COSMO_Volue_cubic_ang 387.67

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 9.207

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -4.9065

PM7_Electronigativity_ev 4.9065

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 2.7989468957098014

OPENEYE_Name (3~{S},4~{R})-3-hydroxy-2,2,3-trimethyl-4-[(2-oxo-1-pyridyl)oxy]chromane-6-carbonitrile

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(C)O)On3ccccc3=O

Canonical_SMILES N#Cc1ccc2c(c1)[C@@H](On1ccccc1=O)[C@](C(O2)(C)C)(C)O

InChI 1/C18H18N2O4/c1-17(2)18(3,22)16(24-20-9-5-4-6-15(20)21)13-10-12(11-19)7-8-14(13)23-17/h4-10,16,22H,1-3H3

InChI_3D 1S/C18H18N2O4/c1-17(2)18(3,22)16(24-20-9-5-4-6-15(20)21)13-10-12(11-19)7-8-14(13)23-17/h4-10,16,22H,1-3H3/t16-,18+/m1/s1

AuxInfo 1/0/N:17,18,16,8,10,9,2,3,11,4,1,5,6,7,12,13,15,14,19,20,21,23,22,24/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;d10;s9;s6;s13;s14;s14;s15;s15;t1;s11s12;d12;s7s15;s14;s13s20;s2;s3;s4;s8;s9;s10;s11;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;/rC:-4.7712,2.6908,0;-4.4789,4.4037,0;-3.8395,5.1801,0;-3.1455,3.292,0;-4.1319,3.4598,0;-2.5021,4.0576,0;-2.8482,5.0031,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.5155,3.8854,0;-.868,4.6557,0;-1.2143,5.6013,0;-.2252,3.8897,0;-1.2151,7.3513,0;.5088,5.9073,0;-5.4104,1.9217,0;0,2.0104,0;-1.735,2.0001,0;-2.208,5.7767,0;-.0025,5.1565,0;0,3.0104,0;-4.9719,4.4875,0;-4.0122,5.6493,0;-2.9732,2.8226,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-1.6861,3.4154,0;-.6082,3.5683,0;.1578,4.2111,0;.0962,3.5067,0;-1.7151,7.3511,0;-.7151,7.3516,0;-1.2154,7.8513,0;.4214,6.3996,0;.5962,5.415,0;1.0011,5.9947,0;.4307,4.907,0;

Duplicates CHEMBL105038

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105038.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105038.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105038.sdf

Formula	C₁₈H₁₈N₂O₄
MW	326.35
InChIKey	PMJNYIBFTBBGIL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	1.81188
PSA	84.48
MR	87.1918
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.94879
PM7_Total_Energy_ev	-4005.13501
PM7_Electronic_Energy_ev	-31772.22393
PM7_Dipole_Debye	8.47722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.207
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	321.32
PM7_COSMO_Volue_cubic_ang	387.67
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	9.207
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-4.9065
PM7_Electronigativity_ev	4.9065
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	2.7989468957098014
OPENEYE_Name	(3~{S},4~{R})-3-hydroxy-2,2,3-trimethyl-4-[(2-oxo-1-pyridyl)oxy]chromane-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(C)O)On3ccccc3=O
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](On1ccccc1=O)[C@](C(O2)(C)C)(C)O
InChI	1/C18H18N2O4/c1-17(2)18(3,22)16(24-20-9-5-4-6-15(20)21)13-10-12(11-19)7-8-14(13)23-17/h4-10,16,22H,1-3H3
InChI_3D	1S/C18H18N2O4/c1-17(2)18(3,22)16(24-20-9-5-4-6-15(20)21)13-10-12(11-19)7-8-14(13)23-17/h4-10,16,22H,1-3H3/t16-,18+/m1/s1
AuxInfo	1/0/N:17,18,16,8,10,9,2,3,11,4,1,5,6,7,12,13,15,14,19,20,21,23,22,24/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;d10;s9;s6;s13;s14;s14;s15;s15;t1;s11s12;d12;s7s15;s14;s13s20;s2;s3;s4;s8;s9;s10;s11;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;/rC:-4.7712,2.6908,0;-4.4789,4.4037,0;-3.8395,5.1801,0;-3.1455,3.292,0;-4.1319,3.4598,0;-2.5021,4.0576,0;-2.8482,5.0031,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.5155,3.8854,0;-.868,4.6557,0;-1.2143,5.6013,0;-.2252,3.8897,0;-1.2151,7.3513,0;.5088,5.9073,0;-5.4104,1.9217,0;0,2.0104,0;-1.735,2.0001,0;-2.208,5.7767,0;-.0025,5.1565,0;0,3.0104,0;-4.9719,4.4875,0;-4.0122,5.6493,0;-2.9732,2.8226,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-1.6861,3.4154,0;-.6082,3.5683,0;.1578,4.2111,0;.0962,3.5067,0;-1.7151,7.3511,0;-.7151,7.3516,0;-1.2154,7.8513,0;.4214,6.3996,0;.5962,5.415,0;1.0011,5.9947,0;.4307,4.907,0;
Duplicates	CHEMBL105038
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105038.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105038.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105038.sdf