CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101688 (1812)

Formula C₁₈H₁₈N₂O₃

MW 310.35

InChIKey MENJPWFNZDJJDR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 2

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 1.98

logP 2.23138

PSA 75.25

MR 86.0098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.3896

PM7_Total_Energy_ev -3711.38764

PM7_Electronic_Energy_ev -29213.76995

PM7_Dipole_Debye 7.02855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 310.75

PM7_COSMO_Volue_cubic_ang 373.15

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 2.961371867054123

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

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(C)O)n3ccccc3=O

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

InChI 1/C18H18N2O3/c1-17(2)18(3,22)16(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/C18H18N2O3/c1-17(2)18(3,22)16(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/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;d10;s9;s6;s13;s14;s14;s15;s15;t1;s11s12s13;d12;s7s15;s14;s2;s3;s4;s8;s9;s10;s11;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;/rC:2.6527,1.5266,0;2.9624,3.2365,0;2.6263,4.1845,0;1.3297,2.6465,0;2.3142,2.4676,0;.9861,3.5856,0;1.6341,4.3564,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,3.7604,0;-.3458,4.7054,0;.3023,5.4761,0;-1.8606,3.8291,0;.6439,6.416,0;-1.213,6.3516,0;2.9911,.5857,0;0,2.0104,0;-1.735,2.0001,0;1.2962,5.302,0;-.9885,5.4715,0;3.4543,3.1471,0;2.9487,4.5666,0;1.0076,2.264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.4923,3.6731,0;-1.6103,3.3963,0;-2.2934,3.5788,0;-2.111,4.262,0;1.1138,6.2451,0;.174,6.5868,0;.8148,6.8859,0;-1.4631,5.9187,0;-.9629,6.7846,0;-1.6459,6.6018,0;-1.4809,5.3847,0;

Duplicates CHEMBL101688

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101688.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101688.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101688.sdf

Formula	C₁₈H₁₈N₂O₃
MW	310.35
InChIKey	MENJPWFNZDJJDR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	2
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	1.98
logP	2.23138
PSA	75.25
MR	86.0098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.3896
PM7_Total_Energy_ev	-3711.38764
PM7_Electronic_Energy_ev	-29213.76995
PM7_Dipole_Debye	7.02855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	310.75
PM7_COSMO_Volue_cubic_ang	373.15
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	2.961371867054123
OPENEYE_Name	(3~{S},4~{R})-3-hydroxy-2,2,3-trimethyl-4-(2-oxo-1-pyridyl)chromane-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(C)O)n3ccccc3=O
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](n1ccccc1=O)[C@](C(O2)(C)C)(C)O
InChI	1/C18H18N2O3/c1-17(2)18(3,22)16(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/C18H18N2O3/c1-17(2)18(3,22)16(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/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;d10;s9;s6;s13;s14;s14;s15;s15;t1;s11s12s13;d12;s7s15;s14;s2;s3;s4;s8;s9;s10;s11;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;/rC:2.6527,1.5266,0;2.9624,3.2365,0;2.6263,4.1845,0;1.3297,2.6465,0;2.3142,2.4676,0;.9861,3.5856,0;1.6341,4.3564,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,3.7604,0;-.3458,4.7054,0;.3023,5.4761,0;-1.8606,3.8291,0;.6439,6.416,0;-1.213,6.3516,0;2.9911,.5857,0;0,2.0104,0;-1.735,2.0001,0;1.2962,5.302,0;-.9885,5.4715,0;3.4543,3.1471,0;2.9487,4.5666,0;1.0076,2.264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.4923,3.6731,0;-1.6103,3.3963,0;-2.2934,3.5788,0;-2.111,4.262,0;1.1138,6.2451,0;.174,6.5868,0;.8148,6.8859,0;-1.4631,5.9187,0;-.9629,6.7846,0;-1.6459,6.6018,0;-1.4809,5.3847,0;
Duplicates	CHEMBL101688
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101688.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101688.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101688.sdf