CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105481 (5688)

Formula C₁₈H₁₈N₂O₃

MW 310.35

InChIKey CMAHGGUCLITKBY-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 3

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 2.78

logP 2.99538

PSA 75.37

MR 84.7748

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.49502

PM7_Total_Energy_ev -3711.33703

PM7_Electronic_Energy_ev -28844.3083

PM7_Dipole_Debye 6.3628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.304

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 319.8

PM7_COSMO_Volue_cubic_ang 375.09

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 9.304

PM7_Energy_Gap_ev 8.779

PM7_Global_Hardness_ev 4.3895

PM7_Global_Softness_ev 0.22781637999772184

PM7_Chemical_Potential_ev -4.9145

PM7_Electronigativity_ev 4.9145

PM7_Back_Donation_Energy_ev -1.097375

PM7_Electrophilicity_ev 2.751145944868436

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

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(C)O)Oc3ccccn3

Canonical_SMILES N#Cc1ccc2c(c1)[C@@H](Oc1ccccn1)[C@](C(O2)(C)C)(C)O

InChI 1/C18H18N2O3/c1-17(2)18(3,21)16(22-15-6-4-5-9-20-15)13-10-12(11-19)7-8-14(13)23-17/h4-10,16,21H,1-3H3

InChI_3D 1S/C18H18N2O3/c1-17(2)18(3,21)16(22-15-6-4-5-9-20-15)13-10-12(11-19)7-8-14(13)23-17/h4-10,16,21H,1-3H3/t16-,18+/m1/s1

AuxInfo 1/0/N:17,18,16,2,3,6,4,5,8,7,1,9,10,11,12,13,15,14,19,20,22,23,21/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;;s3;s1s4d7;s7;s5d10;d6;s10;s13;s14;s14;s15;s15;t1;d8s12;s11s15;s14;s12s13;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;/rC:-.9157,5.9801,0;;-.8675,.4975,0;.7157,6.5787,0;1.7073,6.4102,0;.8675,.4975,0;.4146,4.8689,0;-.8675,1.5027,0;.0694,5.8081,0;1.3988,4.6916,0;2.0469,5.4622,0;.8675,1.5027,0;1.7402,3.7501,0;2.7305,3.5716,0;3.3786,4.3423,0;2.3857,2.6329,0;4.8963,5.2136,0;4.5011,2.9998,0;-1.9008,6.1521,0;0,2.0104,0;3.0364,5.2917,0;3.5955,3.0699,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;.5432,7.048,0;2.0284,6.7934,0;1.3001,.2469,0;.0931,4.486,0;-1.3012,1.7514,0;1.2476,3.6643,0;2.8551,2.4605,0;1.9164,2.8053,0;2.2134,2.1636,0;5.1452,4.78,0;4.6473,5.6472,0;5.3299,5.4626,0;4.8847,3.3205,0;4.1175,2.6791,0;4.8218,2.6162,0;3.5945,2.5699,0;

Duplicates CHEMBL105481

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105481.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105481.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105481.sdf

Formula	C₁₈H₁₈N₂O₃
MW	310.35
InChIKey	CMAHGGUCLITKBY-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	3
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	2.78
logP	2.99538
PSA	75.37
MR	84.7748
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.49502
PM7_Total_Energy_ev	-3711.33703
PM7_Electronic_Energy_ev	-28844.3083
PM7_Dipole_Debye	6.3628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.304
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	319.8
PM7_COSMO_Volue_cubic_ang	375.09
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	9.304
PM7_Energy_Gap_ev	8.779
PM7_Global_Hardness_ev	4.3895
PM7_Global_Softness_ev	0.22781637999772184
PM7_Chemical_Potential_ev	-4.9145
PM7_Electronigativity_ev	4.9145
PM7_Back_Donation_Energy_ev	-1.097375
PM7_Electrophilicity_ev	2.751145944868436
OPENEYE_Name	(3~{S},4~{R})-3-hydroxy-2,2,3-trimethyl-4-(2-pyridyloxy)chromane-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(C)O)Oc3ccccn3
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](Oc1ccccn1)[C@](C(O2)(C)C)(C)O
InChI	1/C18H18N2O3/c1-17(2)18(3,21)16(22-15-6-4-5-9-20-15)13-10-12(11-19)7-8-14(13)23-17/h4-10,16,21H,1-3H3
InChI_3D	1S/C18H18N2O3/c1-17(2)18(3,21)16(22-15-6-4-5-9-20-15)13-10-12(11-19)7-8-14(13)23-17/h4-10,16,21H,1-3H3/t16-,18+/m1/s1
AuxInfo	1/0/N:17,18,16,2,3,6,4,5,8,7,1,9,10,11,12,13,15,14,19,20,22,23,21/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;;s3;s1s4d7;s7;s5d10;d6;s10;s13;s14;s14;s15;s15;t1;d8s12;s11s15;s14;s12s13;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;/rC:-.9157,5.9801,0;;-.8675,.4975,0;.7157,6.5787,0;1.7073,6.4102,0;.8675,.4975,0;.4146,4.8689,0;-.8675,1.5027,0;.0694,5.8081,0;1.3988,4.6916,0;2.0469,5.4622,0;.8675,1.5027,0;1.7402,3.7501,0;2.7305,3.5716,0;3.3786,4.3423,0;2.3857,2.6329,0;4.8963,5.2136,0;4.5011,2.9998,0;-1.9008,6.1521,0;0,2.0104,0;3.0364,5.2917,0;3.5955,3.0699,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;.5432,7.048,0;2.0284,6.7934,0;1.3001,.2469,0;.0931,4.486,0;-1.3012,1.7514,0;1.2476,3.6643,0;2.8551,2.4605,0;1.9164,2.8053,0;2.2134,2.1636,0;5.1452,4.78,0;4.6473,5.6472,0;5.3299,5.4626,0;4.8847,3.3205,0;4.1175,2.6791,0;4.8218,2.6162,0;3.5945,2.5699,0;
Duplicates	CHEMBL105481
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105481.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105481.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105481.sdf