CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106122 (6428)

Formula C₁₈H₁₉N₃O₃

MW 325.37

InChIKey LERPRUIJVDKUAR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 1.99978

PSA 87.28

MR 89.7915

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.04453

PM7_Total_Energy_ev -3910.24381

PM7_Electronic_Energy_ev -31302.82816

PM7_Dipole_Debye 1.93427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.352

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 327.37

PM7_COSMO_Volue_cubic_ang 386.11

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 9.352

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 3.044201930977814

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

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(C)O)Nn3ccccc3=O

Canonical_SMILES N#Cc1ccc2c(c1)[C@@H](Nn1ccccc1=O)[C@](C(O2)(C)C)(C)O

InChI 1/C18H19N3O3/c1-17(2)18(3,23)16(20-21-9-5-4-6-15(21)22)13-10-12(11-19)7-8-14(13)24-17/h4-10,16,20,23H,1-3H3

InChI_3D 1S/C18H19N3O3/c1-17(2)18(3,23)16(20-21-9-5-4-6-15(21)22)13-10-12(11-19)7-8-14(13)24-17/h4-10,16,20,23H,1-3H3/t16-,18+/m1/s1

AuxInfo 1/0/N:17,18,16,8,10,9,2,3,11,4,1,5,6,7,12,13,15,14,19,21,20,22,24,23/E:(1,2)/rA:43cCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;d10;s9;s6;s13;s14;s14;s15;s15;t1;s11s12;s13s20;d12;s7s15;s14;s2;s3;s4;s8;s9;s10;s11;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s24;/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;0,3.0104,0;-1.735,2.0001,0;-2.208,5.7767,0;-.0025,5.1565,0;-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;.1578,4.2111,0;-.6082,3.5683,0;.0962,3.5067,0;-.7151,7.3516,0;-1.7151,7.3511,0;-1.2154,7.8513,0;.4214,6.3996,0;.5962,5.415,0;1.0011,5.9947,0;.433,3.2604,0;.4307,4.907,0;

Duplicates CHEMBL106122

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106122.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106122.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106122.sdf

Formula	C₁₈H₁₉N₃O₃
MW	325.37
InChIKey	LERPRUIJVDKUAR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	1.99978
PSA	87.28
MR	89.7915
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.04453
PM7_Total_Energy_ev	-3910.24381
PM7_Electronic_Energy_ev	-31302.82816
PM7_Dipole_Debye	1.93427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.352
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	327.37
PM7_COSMO_Volue_cubic_ang	386.11
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	9.352
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	3.044201930977814
OPENEYE_Name	(3~{S},4~{R})-3-hydroxy-2,2,3-trimethyl-4-[(2-oxo-1-pyridyl)amino]chromane-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(C)O)Nn3ccccc3=O
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](Nn1ccccc1=O)[C@](C(O2)(C)C)(C)O
InChI	1/C18H19N3O3/c1-17(2)18(3,23)16(20-21-9-5-4-6-15(21)22)13-10-12(11-19)7-8-14(13)24-17/h4-10,16,20,23H,1-3H3
InChI_3D	1S/C18H19N3O3/c1-17(2)18(3,23)16(20-21-9-5-4-6-15(21)22)13-10-12(11-19)7-8-14(13)24-17/h4-10,16,20,23H,1-3H3/t16-,18+/m1/s1
AuxInfo	1/0/N:17,18,16,8,10,9,2,3,11,4,1,5,6,7,12,13,15,14,19,21,20,22,24,23/E:(1,2)/rA:43cCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;d10;s9;s6;s13;s14;s14;s15;s15;t1;s11s12;s13s20;d12;s7s15;s14;s2;s3;s4;s8;s9;s10;s11;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s24;/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;0,3.0104,0;-1.735,2.0001,0;-2.208,5.7767,0;-.0025,5.1565,0;-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;.1578,4.2111,0;-.6082,3.5683,0;.0962,3.5067,0;-.7151,7.3516,0;-1.7151,7.3511,0;-1.2154,7.8513,0;.4214,6.3996,0;.5962,5.415,0;1.0011,5.9947,0;.433,3.2604,0;.4307,4.907,0;
Duplicates	CHEMBL106122
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106122.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106122.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106122.sdf