CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102984_s0_p0 (3088)

Formula C₂₂H₂₆N₂O

MW 334.46

InChIKey JUQYDUYFGBPURU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

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 5.38

logP 4.80648

PSA 36.26

MR 106.238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.32052

PM7_Total_Energy_ev -3720.06164

PM7_Electronic_Energy_ev -29404.2987

PM7_Dipole_Debye 7.40295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 388.44

PM7_COSMO_Volue_cubic_ang 438.81

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -4.7115

PM7_Electronigativity_ev 4.7115

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 2.8368347923322683

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

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCCCC3C

Canonical_SMILES N#Cc1ccc(cc1)c1ccc(cc1)OCCCN1CCCC[C@H]1C

InChI 1/C22H26N2O/c1-18-5-2-3-14-24(18)15-4-16-25-22-12-10-21(11-13-22)20-8-6-19(17-23)7-9-20/h6-13,18H,2-5,14-16H2,1H3

InChI_3D 1S/C22H26N2O/c1-18-5-2-3-14-24(18)15-4-16-25-22-12-10-21(11-13-22)20-8-6-19(17-23)7-9-20/h6-13,18H,2-5,14-16H2,1H3/t18-/m1/s1

AuxInfo 1/0/N:19,14,15,20,16,2,3,4,5,6,7,8,9,17,21,22,1,18,10,11,12,13,23,24,25/E:(6,7)(8,9)(10,11)(12,13)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;s14;s15;s16;s18;;s20;s20;t1;s17s18s21;s13s22;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/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;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;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;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 CHEMBL102984_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102984_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102984_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102984_s0_p0.sdf

Formula	C₂₂H₂₆N₂O
MW	334.46
InChIKey	JUQYDUYFGBPURU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
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	5.38
logP	4.80648
PSA	36.26
MR	106.238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.32052
PM7_Total_Energy_ev	-3720.06164
PM7_Electronic_Energy_ev	-29404.2987
PM7_Dipole_Debye	7.40295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	388.44
PM7_COSMO_Volue_cubic_ang	438.81
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-4.7115
PM7_Electronigativity_ev	4.7115
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	2.8368347923322683
OPENEYE_Name	4-[4-[3-[(1~{R},2~{R})-2-methyl-1-piperidyl]propoxy]phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCCCC3C
Canonical_SMILES	N#Cc1ccc(cc1)c1ccc(cc1)OCCCN1CCCC[C@H]1C
InChI	1/C22H26N2O/c1-18-5-2-3-14-24(18)15-4-16-25-22-12-10-21(11-13-22)20-8-6-19(17-23)7-9-20/h6-13,18H,2-5,14-16H2,1H3
InChI_3D	1S/C22H26N2O/c1-18-5-2-3-14-24(18)15-4-16-25-22-12-10-21(11-13-22)20-8-6-19(17-23)7-9-20/h6-13,18H,2-5,14-16H2,1H3/t18-/m1/s1
AuxInfo	1/0/N:19,14,15,20,16,2,3,4,5,6,7,8,9,17,21,22,1,18,10,11,12,13,23,24,25/E:(6,7)(8,9)(10,11)(12,13)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;s14;s15;s16;s18;;s20;s20;t1;s17s18s21;s13s22;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/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;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;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;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	CHEMBL102984_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102984_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102984_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102984_s0_p0.sdf