CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105799 (6036)

Formula C₁₈H₁₆N₂O₃

MW 308.34

InChIKey LDSLXRQOARGKPC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 2.38098

PSA 67.55

MR 83.702

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.22171

PM7_Total_Energy_ev -3683.02968

PM7_Electronic_Energy_ev -28430.19722

PM7_Dipole_Debye 8.59369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 309.91

PM7_COSMO_Volue_cubic_ang 368.86

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 2.9565054748799624

OPENEYE_Name (1~{a}~{R},7~{b}~{S})-1~{a},2,2-trimethyl-7~{b}-(2-oxo-1-pyridyl)oxireno[2,3-c]chromene-6-carbonitrile

SMILES C(#N)c1ccc2c(c1)C3(C(O3)(C(O2)(C)C)C)n4ccccc4=O

Canonical_SMILES N#Cc1ccc2c(c1)[C@@]1(O[C@@]1(C(O2)(C)C)C)n1ccccc1=O

InChI 1/C18H16N2O3/c1-16(2)17(3)18(23-17,20-9-5-4-6-15(20)21)13-10-12(11-19)7-8-14(13)22-16/h4-10H,1-3H3

InChI_3D 1S/C18H16N2O3/c1-16(2)17(3)18(23-17,20-9-5-4-6-15(20)21)13-10-12(11-19)7-8-14(13)22-16/h4-10H,1-3H3/t17-,18+/m1/s1

AuxInfo 1/0/N:17,18,16,8,10,9,2,3,11,4,1,5,6,7,12,15,14,13,19,20,21,22,23/E:(1,2)/rA:39cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;d10;s9;s6;s13;s14;s14;s15;s15;t1;s11s12s13;d12;s7s15;s13s14;s2;s3;s4;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:3.0114,2.0314,0;3.0118,3.767,0;2.5116,4.6329,0;1.5065,2.8911,0;2.5092,2.8961,0;1.0043,3.7646,0;1.5083,4.6365,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,3.7604,0;-.4987,4.6326,0;.0018,5.5074,0;.5013,4.6324,0;-1.6436,6.1034,0;.3071,7.2306,0;3.5136,1.1666,0;0,2.0104,0;-1.735,2.0001,0;1.008,5.5041,0;-1.0046,3.7646,0;3.5118,3.7671,0;2.7623,5.0654,0;1.2572,2.4577,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;.5013,5.1324,0;.5012,4.1324,0;1.0013,4.6324,0;-1.8139,5.6333,0;-1.4733,6.5735,0;-2.1137,6.2737,0;-.1852,7.3178,0;.7995,7.1433,0;.3944,7.7229,0;

Duplicates CHEMBL105799

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105799.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105799.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105799.sdf

Formula	C₁₈H₁₆N₂O₃
MW	308.34
InChIKey	LDSLXRQOARGKPC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	2.38098
PSA	67.55
MR	83.702
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.22171
PM7_Total_Energy_ev	-3683.02968
PM7_Electronic_Energy_ev	-28430.19722
PM7_Dipole_Debye	8.59369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	309.91
PM7_COSMO_Volue_cubic_ang	368.86
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	2.9565054748799624
OPENEYE_Name	(1~{a}~{R},7~{b}~{S})-1~{a},2,2-trimethyl-7~{b}-(2-oxo-1-pyridyl)oxireno[2,3-c]chromene-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C3(C(O3)(C(O2)(C)C)C)n4ccccc4=O
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@]1(O[C@@]1(C(O2)(C)C)C)n1ccccc1=O
InChI	1/C18H16N2O3/c1-16(2)17(3)18(23-17,20-9-5-4-6-15(20)21)13-10-12(11-19)7-8-14(13)22-16/h4-10H,1-3H3
InChI_3D	1S/C18H16N2O3/c1-16(2)17(3)18(23-17,20-9-5-4-6-15(20)21)13-10-12(11-19)7-8-14(13)22-16/h4-10H,1-3H3/t17-,18+/m1/s1
AuxInfo	1/0/N:17,18,16,8,10,9,2,3,11,4,1,5,6,7,12,15,14,13,19,20,21,22,23/E:(1,2)/rA:39cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;d10;s9;s6;s13;s14;s14;s15;s15;t1;s11s12s13;d12;s7s15;s13s14;s2;s3;s4;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:3.0114,2.0314,0;3.0118,3.767,0;2.5116,4.6329,0;1.5065,2.8911,0;2.5092,2.8961,0;1.0043,3.7646,0;1.5083,4.6365,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,3.7604,0;-.4987,4.6326,0;.0018,5.5074,0;.5013,4.6324,0;-1.6436,6.1034,0;.3071,7.2306,0;3.5136,1.1666,0;0,2.0104,0;-1.735,2.0001,0;1.008,5.5041,0;-1.0046,3.7646,0;3.5118,3.7671,0;2.7623,5.0654,0;1.2572,2.4577,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;.5013,5.1324,0;.5012,4.1324,0;1.0013,4.6324,0;-1.8139,5.6333,0;-1.4733,6.5735,0;-2.1137,6.2737,0;-.1852,7.3178,0;.7995,7.1433,0;.3944,7.7229,0;
Duplicates	CHEMBL105799
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105799.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105799.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105799.sdf