CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102278 (2425)

Formula C₁₇H₂₀N₂O₃

MW 300.36

InChIKey LOHXKGIOVBYLBU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

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 1.44

logP 2.08168

PSA 73.56

MR 85.0538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.66967

PM7_Total_Energy_ev -3616.49744

PM7_Electronic_Energy_ev -28165.12407

PM7_Dipole_Debye 4.42546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 309.69

PM7_COSMO_Volue_cubic_ang 367.14

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -5.3025

PM7_Electronigativity_ev 5.3025

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 3.305102415657694

OPENEYE_Name (3~{S},4~{R})-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-piperidyl)chromane-7-carbonitrile

SMILES C(#N)c1ccc2c(c1)OC(C(C2N3C(=O)CCCC3)O)(C)C

Canonical_SMILES N#Cc1ccc2c(c1)OC([C@H]([C@@H]2N1CCCCC1=O)O)(C)C

InChI 1/C17H20N2O3/c1-17(2)16(21)15(19-8-4-3-5-14(19)20)12-7-6-11(10-18)9-13(12)22-17/h6-7,9,15-16,21H,3-5,8H2,1-2H3

InChI_3D 1S/C17H20N2O3/c1-17(2)16(21)15(19-8-4-3-5-14(19)20)12-7-6-11(10-18)9-13(12)22-17/h6-7,9,15-16,21H,3-5,8H2,1-2H3/t15-,16+/m1/s1

AuxInfo 1/0/N:16,17,10,11,9,2,3,12,4,1,5,6,7,8,13,14,15,18,19,20,22,21/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s3;s4d6;;s8;s9;s10;s11;s6;s13;s14;s15;s15;t1;s8s12s13;d8;s7s15;s14;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s22;/rC:-3.9463,3.0576,0;-2.3142,2.4676,0;-1.3297,2.6465,0;-2.6263,4.1845,0;-2.9624,3.2365,0;-.9861,3.5856,0;-1.6341,4.3564,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,3.7604,0;.3458,4.7054,0;-.3023,5.4761,0;-.9002,7.1208,0;1.213,6.3516,0;-4.9301,2.8788,0;0,2.0104,0;-1.735,2.0001,0;-1.2962,5.302,0;1.8606,3.8291,0;-2.4834,1.9971,0;-1.0076,2.264,0;-2.9487,4.5666,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.4923,3.6731,0;.6672,5.0884,0;-1.3701,6.95,0;-.4303,7.2917,0;-1.071,7.5907,0;.9629,6.7846,0;1.4631,5.9187,0;1.6459,6.6018,0;2.2939,4.0788,0;

Duplicates CHEMBL102278

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102278.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102278.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102278.sdf

Formula	C₁₇H₂₀N₂O₃
MW	300.36
InChIKey	LOHXKGIOVBYLBU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
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	1.44
logP	2.08168
PSA	73.56
MR	85.0538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.66967
PM7_Total_Energy_ev	-3616.49744
PM7_Electronic_Energy_ev	-28165.12407
PM7_Dipole_Debye	4.42546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	309.69
PM7_COSMO_Volue_cubic_ang	367.14
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-5.3025
PM7_Electronigativity_ev	5.3025
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	3.305102415657694
OPENEYE_Name	(3~{S},4~{R})-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-piperidyl)chromane-7-carbonitrile
SMILES	C(#N)c1ccc2c(c1)OC(C(C2N3C(=O)CCCC3)O)(C)C
Canonical_SMILES	N#Cc1ccc2c(c1)OC([C@H]([C@@H]2N1CCCCC1=O)O)(C)C
InChI	1/C17H20N2O3/c1-17(2)16(21)15(19-8-4-3-5-14(19)20)12-7-6-11(10-18)9-13(12)22-17/h6-7,9,15-16,21H,3-5,8H2,1-2H3
InChI_3D	1S/C17H20N2O3/c1-17(2)16(21)15(19-8-4-3-5-14(19)20)12-7-6-11(10-18)9-13(12)22-17/h6-7,9,15-16,21H,3-5,8H2,1-2H3/t15-,16+/m1/s1
AuxInfo	1/0/N:16,17,10,11,9,2,3,12,4,1,5,6,7,8,13,14,15,18,19,20,22,21/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s3;s4d6;;s8;s9;s10;s11;s6;s13;s14;s15;s15;t1;s8s12s13;d8;s7s15;s14;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s22;/rC:-3.9463,3.0576,0;-2.3142,2.4676,0;-1.3297,2.6465,0;-2.6263,4.1845,0;-2.9624,3.2365,0;-.9861,3.5856,0;-1.6341,4.3564,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,3.7604,0;.3458,4.7054,0;-.3023,5.4761,0;-.9002,7.1208,0;1.213,6.3516,0;-4.9301,2.8788,0;0,2.0104,0;-1.735,2.0001,0;-1.2962,5.302,0;1.8606,3.8291,0;-2.4834,1.9971,0;-1.0076,2.264,0;-2.9487,4.5666,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.4923,3.6731,0;.6672,5.0884,0;-1.3701,6.95,0;-.4303,7.2917,0;-1.071,7.5907,0;.9629,6.7846,0;1.4631,5.9187,0;1.6459,6.6018,0;2.2939,4.0788,0;
Duplicates	CHEMBL102278
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102278.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102278.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102278.sdf