CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104669_p0 (4851)

Formula C₂₀H₂₂N₂O₂

MW 322.41

InChIKey XZKDSZJJFHAYFJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 2.99868

PSA 56.49

MR 97.7858

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.39813

PM7_Total_Energy_ev -3715.30613

PM7_Electronic_Energy_ev -26406.80553

PM7_Dipole_Debye 5.06009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 378.1

PM7_COSMO_Volue_cubic_ang 408.31

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 3.033091138547622

OPENEYE_Name 4-[4-[3-[(1~{S},3~{R})-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCC(C3)O

Canonical_SMILES N#Cc1ccc(cc1)c1ccc(cc1)OCCCN1CC[C@H](C1)O

InChI 1/C20H22N2O2/c21-14-16-2-4-17(5-3-16)18-6-8-20(9-7-18)24-13-1-11-22-12-10-19(23)15-22/h2-9,19,23H,1,10-13,15H2

InChI_3D 1S/C20H22N2O2/c21-14-16-2-4-17(5-3-16)18-6-8-20(9-7-18)24-13-1-11-22-12-10-19(23)15-22/h2-9,19,23H,1,10-13,15H2/t19-/m1/s1

AuxInfo 1/0/N:18,2,3,4,5,6,7,8,9,14,19,15,20,1,16,10,11,12,17,13,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;;s14s16;;s18;s18;t1;s15s16s19;s17;s13s20;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s23;/rC:6.5695,9.0623,0;5.7087,7.5609,0;4.8389,9.0622,0;4.8389,7.057,0;3.9691,8.5582,0;3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;5.7042,8.561,0;3.9647,7.5531,0;3.0995,7.0518,0;1.3599,6.0439,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;7.4348,9.5636,0;.5008,1.5426,0;2.7127,-.3666,0;.4947,5.5426,0;6.1424,7.3122,0;4.8388,9.5622,0;4.8412,6.557,0;3.5365,8.8089,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;2.8664,-.8424,0;

Duplicates CHEMBL104669_p0;CHEMBL318801_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104669_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104669_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104669_p0.sdf

Formula	C₂₀H₂₂N₂O₂
MW	322.41
InChIKey	XZKDSZJJFHAYFJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	2.99868
PSA	56.49
MR	97.7858
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.39813
PM7_Total_Energy_ev	-3715.30613
PM7_Electronic_Energy_ev	-26406.80553
PM7_Dipole_Debye	5.06009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	378.1
PM7_COSMO_Volue_cubic_ang	408.31
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	3.033091138547622
OPENEYE_Name	4-[4-[3-[(1~{S},3~{R})-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCC(C3)O
Canonical_SMILES	N#Cc1ccc(cc1)c1ccc(cc1)OCCCN1CC[C@H](C1)O
InChI	1/C20H22N2O2/c21-14-16-2-4-17(5-3-16)18-6-8-20(9-7-18)24-13-1-11-22-12-10-19(23)15-22/h2-9,19,23H,1,10-13,15H2
InChI_3D	1S/C20H22N2O2/c21-14-16-2-4-17(5-3-16)18-6-8-20(9-7-18)24-13-1-11-22-12-10-19(23)15-22/h2-9,19,23H,1,10-13,15H2/t19-/m1/s1
AuxInfo	1/0/N:18,2,3,4,5,6,7,8,9,14,19,15,20,1,16,10,11,12,17,13,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;;s14s16;;s18;s18;t1;s15s16s19;s17;s13s20;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s23;/rC:6.5695,9.0623,0;5.7087,7.5609,0;4.8389,9.0622,0;4.8389,7.057,0;3.9691,8.5582,0;3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;5.7042,8.561,0;3.9647,7.5531,0;3.0995,7.0518,0;1.3599,6.0439,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;7.4348,9.5636,0;.5008,1.5426,0;2.7127,-.3666,0;.4947,5.5426,0;6.1424,7.3122,0;4.8388,9.5622,0;4.8412,6.557,0;3.5365,8.8089,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;2.8664,-.8424,0;
Duplicates	CHEMBL104669_p0;CHEMBL318801_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104669_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104669_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104669_p0.sdf