CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105515_s0_p0 (5719)

Formula C₂₃H₂₈N₂O

MW 348.49

InChIKey RGULNTQENHHTRC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.92

logP 5.19498

PSA 36.26

MR 111.045

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.42658

PM7_Total_Energy_ev -3870.01979

PM7_Electronic_Energy_ev -30787.36177

PM7_Dipole_Debye 5.57098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 409.88

PM7_COSMO_Volue_cubic_ang 461.87

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 7.732

PM7_Global_Hardness_ev 3.866

PM7_Global_Softness_ev 0.2586652871184687

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -0.9665

PM7_Electrophilicity_ev 2.8886544231764097

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

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3C(CCCC3C)C

Canonical_SMILES C[C@@H]1CCC[C@@H](N1CCCOc1ccc(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

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/t18-,19+

AuxInfo 1/0/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)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.0802,10.2708,0;5.2171,8.7708,0;4.3496,10.2733,0;4.3465,8.2682,0;3.479,9.7707,0;2.61,7.2656,0;1.7425,8.7681,0;1.7395,6.763,0;.872,8.2655,0;5.2142,9.7708,0;3.4731,8.7656,0;2.6071,8.2656,0;.866,7.2604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;1.2132,2.441,0;0,4.7604,0;0,3.7604,0;0,5.7604,0;6.9462,10.7708,0;0,2.0104,0;0,6.7604,0;5.6504,8.5214,0;4.3503,10.7733,0;4.348,7.7682,0;3.0468,10.022,0;3.0434,7.0162,0;1.7432,9.2681,0;1.7409,6.263,0;.4397,8.5168,0;.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;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-.5,4.7604,0;.5,4.7604,0;.5,3.7604,0;-.5,3.7604,0;-.5,5.7604,0;.5,5.7604,0;

Duplicates CHEMBL105515_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105515_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105515_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105515_s0_p0.sdf

Formula	C₂₃H₂₈N₂O
MW	348.49
InChIKey	RGULNTQENHHTRC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.92
logP	5.19498
PSA	36.26
MR	111.045
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.42658
PM7_Total_Energy_ev	-3870.01979
PM7_Electronic_Energy_ev	-30787.36177
PM7_Dipole_Debye	5.57098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	409.88
PM7_COSMO_Volue_cubic_ang	461.87
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	7.732
PM7_Global_Hardness_ev	3.866
PM7_Global_Softness_ev	0.2586652871184687
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-0.9665
PM7_Electrophilicity_ev	2.8886544231764097
OPENEYE_Name	4-[4-[3-[(2~{S},6~{R})-2,6-dimethyl-1-piperidyl]propoxy]phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3C(CCCC3C)C
Canonical_SMILES	C[C@@H]1CCC[C@@H](N1CCCOc1ccc(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
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/t18-,19+
AuxInfo	1/0/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)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.0802,10.2708,0;5.2171,8.7708,0;4.3496,10.2733,0;4.3465,8.2682,0;3.479,9.7707,0;2.61,7.2656,0;1.7425,8.7681,0;1.7395,6.763,0;.872,8.2655,0;5.2142,9.7708,0;3.4731,8.7656,0;2.6071,8.2656,0;.866,7.2604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;1.2132,2.441,0;0,4.7604,0;0,3.7604,0;0,5.7604,0;6.9462,10.7708,0;0,2.0104,0;0,6.7604,0;5.6504,8.5214,0;4.3503,10.7733,0;4.348,7.7682,0;3.0468,10.022,0;3.0434,7.0162,0;1.7432,9.2681,0;1.7409,6.263,0;.4397,8.5168,0;.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;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-.5,4.7604,0;.5,4.7604,0;.5,3.7604,0;-.5,3.7604,0;-.5,5.7604,0;.5,5.7604,0;
Duplicates	CHEMBL105515_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105515_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105515_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105515_s0_p0.sdf