CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103414 (3527)

Formula C₁₇H₂₀N₂O₃

MW 300.36

InChIKey IEKDJVUNXSQUHG-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 -93.98863

PM7_Total_Energy_ev -3616.55005

PM7_Electronic_Energy_ev -28271.22307

PM7_Dipole_Debye 4.35523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.569

PM7_LUMO_Energy_ev -0.774

PM7_COSMO_Area_square_ang 309.47

PM7_COSMO_Volue_cubic_ang 365.99

PM7_Electron_Affinity_ev 0.774

PM7_Ionization_Energy_ev 9.569

PM7_Energy_Gap_ev 8.795

PM7_Global_Hardness_ev 4.3975

PM7_Global_Softness_ev 0.2274019329164298

PM7_Chemical_Potential_ev -5.1715

PM7_Electronigativity_ev 5.1715

PM7_Back_Donation_Energy_ev -1.099375

PM7_Electrophilicity_ev 3.0408655201819217

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

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)N3C(=O)CCCC3

Canonical_SMILES N#Cc1ccc2c(c1)[C@@H](N1CCCCC1=O)[C@@H](C(O2)(C)C)O

InChI 1/C17H20N2O3/c1-17(2)16(21)15(19-8-4-3-5-14(19)20)12-9-11(10-18)6-7-13(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)12-9-11(10-18)6-7-13(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;s4;s3d6;;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:2.6624,5.9825,0;1.0328,6.5859,0;.0408,6.4204,0;1.3289,4.8753,0;1.6768,5.8135,0;.3442,4.7009,0;-.3017,5.4734,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,3.7604,0;-.9908,3.5848,0;-1.6367,4.3574,0;-3.1518,5.2332,0;-2.7632,3.0182,0;3.648,6.1516,0;0,2.0104,0;-1.735,2.0001,0;-1.2917,5.3057,0;-.6489,2.6451,0;1.2067,7.0547,0;-.2793,6.8045,0;1.6492,4.4914,0;-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;-1.4241,3.3352,0;-2.9015,5.6661,0;-3.402,4.8003,0;-3.5847,5.4834,0;-3.1458,3.3401,0;-2.3805,2.6964,0;-3.085,2.6356,0;-.9703,2.2621,0;

Duplicates CHEMBL103414;CHEMBL414872_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103414.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103414.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103414.sdf

Formula	C₁₇H₂₀N₂O₃
MW	300.36
InChIKey	IEKDJVUNXSQUHG-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	-93.98863
PM7_Total_Energy_ev	-3616.55005
PM7_Electronic_Energy_ev	-28271.22307
PM7_Dipole_Debye	4.35523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.569
PM7_LUMO_Energy_ev	-0.774
PM7_COSMO_Area_square_ang	309.47
PM7_COSMO_Volue_cubic_ang	365.99
PM7_Electron_Affinity_ev	0.774
PM7_Ionization_Energy_ev	9.569
PM7_Energy_Gap_ev	8.795
PM7_Global_Hardness_ev	4.3975
PM7_Global_Softness_ev	0.2274019329164298
PM7_Chemical_Potential_ev	-5.1715
PM7_Electronigativity_ev	5.1715
PM7_Back_Donation_Energy_ev	-1.099375
PM7_Electrophilicity_ev	3.0408655201819217
OPENEYE_Name	(3~{S},4~{R})-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-piperidyl)chromane-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)N3C(=O)CCCC3
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](N1CCCCC1=O)[C@@H](C(O2)(C)C)O
InChI	1/C17H20N2O3/c1-17(2)16(21)15(19-8-4-3-5-14(19)20)12-9-11(10-18)6-7-13(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)12-9-11(10-18)6-7-13(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;s4;s3d6;;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:2.6624,5.9825,0;1.0328,6.5859,0;.0408,6.4204,0;1.3289,4.8753,0;1.6768,5.8135,0;.3442,4.7009,0;-.3017,5.4734,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,3.7604,0;-.9908,3.5848,0;-1.6367,4.3574,0;-3.1518,5.2332,0;-2.7632,3.0182,0;3.648,6.1516,0;0,2.0104,0;-1.735,2.0001,0;-1.2917,5.3057,0;-.6489,2.6451,0;1.2067,7.0547,0;-.2793,6.8045,0;1.6492,4.4914,0;-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;-1.4241,3.3352,0;-2.9015,5.6661,0;-3.402,4.8003,0;-3.5847,5.4834,0;-3.1458,3.3401,0;-2.3805,2.6964,0;-3.085,2.6356,0;-.9703,2.2621,0;
Duplicates	CHEMBL103414;CHEMBL414872_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103414.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103414.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103414.sdf