CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105515_s0_p7 (5720)

Formula C₂₃H₂₉N₂O

MW 349.49

InChIKey RGULNTQENHHTRC-MLKONLIZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.92

logP 5.40918

PSA 37.46

MR 112.008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.17442

PM7_Total_Energy_ev -3877.4525

PM7_Electronic_Energy_ev -31206.9505

PM7_Dipole_Debye 30.44969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.008

PM7_LUMO_Energy_ev -3.689

PM7_COSMO_Area_square_ang 410.54

PM7_COSMO_Volue_cubic_ang 464.46

PM7_Electron_Affinity_ev 3.689

PM7_Ionization_Energy_ev 11.008

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -7.3485

PM7_Electronigativity_ev 7.3485

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 7.378118902855581

OPENEYE_Name 4-[4-[3-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-ium-1-yl]propoxy]phenyl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCC[NH+]3C(CCCC3C)C

Canonical_SMILES C[C@@H]1CCC[C@@H]([N@H+]1CCCOc1ccc(cc1)c1ccc(cc1)C#N)C

InChI 1/C23H28N2O/c1-18-5-3-6-19(2)25(18)15-4-16-26-23-13-11-22(12-14-23)21-9-7-20(17-24)8-10-21/h7-14,18-19H,3-6,15-16H2,1-2H3/p+1/fC23H29N2O/h25H/q+1

InChI_3D 1S/C23H28N2O/c1-18-5-3-6-19(2)25(18)15-4-16-26-23-13-11-22(12-14-23)21-9-7-20(17-24)8-10-21/h7-14,18-19H,3-6,15-16H2,1-2H3/p+1/t18-,19+

AuxInfo 1/1/N:19,20,14,21,15,16,2,3,4,5,6,7,8,9,22,23,1,17,18,10,11,12,13,24,25,26/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;s14;s15;s16;s17;s18;;s21;s21;t1;s17s18s22;s13s23;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:-.6721,12.2452,0;-.3658,10.5419,0;-1.9973,11.1321,0;-.7077,9.5967,0;-2.3392,10.1869,0;-1.3898,7.711,0;-3.0213,8.3012,0;-1.7318,6.7658,0;-3.3633,7.356,0;-1.0123,11.3048,0;-1.6962,9.4143,0;-2.0363,8.474,0;-2.7202,6.5835,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-.3319,13.1856,0;0,2.0104,0;-3.0604,5.6431,0;.1263,10.6304,0;-2.3189,11.515,0;-.3844,9.2152,0;-2.8317,10.1005,0;-.8977,7.7995,0;-3.3429,8.6841,0;-1.4085,6.3843,0;-3.8558,7.2696,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;.3221,2.3928,0;

Duplicates CHEMBL105515_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105515_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105515_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105515_s0_p7.sdf

Formula	C₂₃H₂₉N₂O
MW	349.49
InChIKey	RGULNTQENHHTRC-MLKONLIZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.92
logP	5.40918
PSA	37.46
MR	112.008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.17442
PM7_Total_Energy_ev	-3877.4525
PM7_Electronic_Energy_ev	-31206.9505
PM7_Dipole_Debye	30.44969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.008
PM7_LUMO_Energy_ev	-3.689
PM7_COSMO_Area_square_ang	410.54
PM7_COSMO_Volue_cubic_ang	464.46
PM7_Electron_Affinity_ev	3.689
PM7_Ionization_Energy_ev	11.008
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-7.3485
PM7_Electronigativity_ev	7.3485
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	7.378118902855581
OPENEYE_Name	4-[4-[3-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-ium-1-yl]propoxy]phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCC[NH+]3C(CCCC3C)C
Canonical_SMILES	C[C@@H]1CCC[C@@H]([N@H+]1CCCOc1ccc(cc1)c1ccc(cc1)C#N)C
InChI	1/C23H28N2O/c1-18-5-3-6-19(2)25(18)15-4-16-26-23-13-11-22(12-14-23)21-9-7-20(17-24)8-10-21/h7-14,18-19H,3-6,15-16H2,1-2H3/p+1/fC23H29N2O/h25H/q+1
InChI_3D	1S/C23H28N2O/c1-18-5-3-6-19(2)25(18)15-4-16-26-23-13-11-22(12-14-23)21-9-7-20(17-24)8-10-21/h7-14,18-19H,3-6,15-16H2,1-2H3/p+1/t18-,19+
AuxInfo	1/1/N:19,20,14,21,15,16,2,3,4,5,6,7,8,9,22,23,1,17,18,10,11,12,13,24,25,26/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;s14;s15;s16;s17;s18;;s21;s21;t1;s17s18s22;s13s23;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:-.6721,12.2452,0;-.3658,10.5419,0;-1.9973,11.1321,0;-.7077,9.5967,0;-2.3392,10.1869,0;-1.3898,7.711,0;-3.0213,8.3012,0;-1.7318,6.7658,0;-3.3633,7.356,0;-1.0123,11.3048,0;-1.6962,9.4143,0;-2.0363,8.474,0;-2.7202,6.5835,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-.3319,13.1856,0;0,2.0104,0;-3.0604,5.6431,0;.1263,10.6304,0;-2.3189,11.515,0;-.3844,9.2152,0;-2.8317,10.1005,0;-.8977,7.7995,0;-3.3429,8.6841,0;-1.4085,6.3843,0;-3.8558,7.2696,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;.3221,2.3928,0;
Duplicates	CHEMBL105515_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105515_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105515_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105515_s0_p7.sdf