CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187257_m1 (2529154)

Formula C₂₂H₃₅N₂O

MW 343.53

InChIKey GZNNBWFDUXOKCJ-BPDLJXBMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.24

logP 5.9681

PSA 30.09

MR 108.899

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.69475

PM7_Total_Energy_ev -3837.21234

PM7_Electronic_Energy_ev -33687.85789

PM7_Dipole_Debye 14.03709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.783

PM7_LUMO_Energy_ev -4.011

PM7_COSMO_Area_square_ang 405.58

PM7_COSMO_Volue_cubic_ang 488.9

PM7_Electron_Affinity_ev 4.011

PM7_Ionization_Energy_ev 11.783

PM7_Energy_Gap_ev 7.772

PM7_Global_Hardness_ev 3.886

PM7_Global_Softness_ev 0.2573340195573855

PM7_Chemical_Potential_ev -7.897

PM7_Electronigativity_ev 7.897

PM7_Back_Donation_Energy_ev -0.9715

PM7_Electrophilicity_ev 8.024010422027793

OPENEYE_Name 4-[2-(3-decyl-2-methyl-imidazol-1-ium-1-yl)ethyl]phenol

SMILES c1cc(ccc1CC[n+]2ccn(c2C)CCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCn1ccn(c1C)CCc1ccc(cc1)O

InChI 1/C22H34N2O/c1-3-4-5-6-7-8-9-10-16-23-18-19-24(20(23)2)17-15-21-11-13-22(25)14-12-21/h11-14,18-19H,3-10,15-17H2,1-2H3/p+1/fC22H35N2O/h25H/q+1

InChI_3D 1S/C22H35N2O/c1-3-4-5-6-7-8-9-10-16-23-18-19-24(20(23)2)17-15-21-11-13-22(25)14-12-21/h11-14,18-19,25H,3-10,15-17H2,1-2H3

AuxInfo 1/1/N:11,10,13,14,15,16,17,18,19,20,1,2,3,4,12,21,22,5,6,9,7,8,23,24,25/E:(11,12)(13,14)/F:m/E:m/CRV:24+1,25-1/rA:60nCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s9;;s7;s11;s13;s14;s15;s16;s17;s18;s19;s20;s12;s5s9s21;s6d9s22;s8;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-.3721,5.0388,0;1.3629,5.0414,0;-.3737,6.044,0;1.3613,6.0466,0;;-.3065,.9519,0;.4961,4.5426,0;.493,6.553,0;1.3131,.9519,0;2.2646,1.2597,0;6.87,-8.0969,0;.4976,3.5426,0;6.2831,-7.2872,0;5.6963,-6.4775,0;5.1094,-5.6678,0;4.5226,-4.8581,0;3.9357,-4.0484,0;3.3488,-3.2388,0;2.762,-2.4291,0;2.1751,-1.6194,0;1.5883,-.8097,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;.4915,7.553,0;-.8044,4.7875,0;1.7959,4.7915,0;-.8078,6.292,0;1.7947,6.296,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;7.2748,-7.8035,0;6.4652,-8.3903,0;7.1634,-8.5017,0;.9976,3.5434,0;-.0024,3.5418,0;5.8783,-7.5806,0;6.688,-6.9938,0;5.2914,-6.7709,0;6.1011,-6.1841,0;4.7046,-5.9612,0;5.5143,-5.3744,0;4.1177,-5.1516,0;4.9274,-4.5647,0;3.5309,-4.3419,0;4.3405,-3.755,0;2.944,-3.5322,0;3.7537,-2.9453,0;2.3571,-2.7225,0;3.1668,-2.1356,0;1.7703,-1.9128,0;2.58,-1.3259,0;1.1834,-1.1031,0;1.9931,-.5163,0;.9992,2.5434,0;-.0008,2.5418,0;.0581,7.8023,0;

Duplicates CHEMBL5187257_m1;CHEMBL5221785

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187257_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187257_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187257_m1.sdf

Formula	C₂₂H₃₅N₂O
MW	343.53
InChIKey	GZNNBWFDUXOKCJ-BPDLJXBMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.24
logP	5.9681
PSA	30.09
MR	108.899
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.69475
PM7_Total_Energy_ev	-3837.21234
PM7_Electronic_Energy_ev	-33687.85789
PM7_Dipole_Debye	14.03709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.783
PM7_LUMO_Energy_ev	-4.011
PM7_COSMO_Area_square_ang	405.58
PM7_COSMO_Volue_cubic_ang	488.9
PM7_Electron_Affinity_ev	4.011
PM7_Ionization_Energy_ev	11.783
PM7_Energy_Gap_ev	7.772
PM7_Global_Hardness_ev	3.886
PM7_Global_Softness_ev	0.2573340195573855
PM7_Chemical_Potential_ev	-7.897
PM7_Electronigativity_ev	7.897
PM7_Back_Donation_Energy_ev	-0.9715
PM7_Electrophilicity_ev	8.024010422027793
OPENEYE_Name	4-[2-(3-decyl-2-methyl-imidazol-1-ium-1-yl)ethyl]phenol
SMILES	c1cc(ccc1CC[n+]2ccn(c2C)CCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCn1ccn(c1C)CCc1ccc(cc1)O
InChI	1/C22H34N2O/c1-3-4-5-6-7-8-9-10-16-23-18-19-24(20(23)2)17-15-21-11-13-22(25)14-12-21/h11-14,18-19H,3-10,15-17H2,1-2H3/p+1/fC22H35N2O/h25H/q+1
InChI_3D	1S/C22H35N2O/c1-3-4-5-6-7-8-9-10-16-23-18-19-24(20(23)2)17-15-21-11-13-22(25)14-12-21/h11-14,18-19,25H,3-10,15-17H2,1-2H3
AuxInfo	1/1/N:11,10,13,14,15,16,17,18,19,20,1,2,3,4,12,21,22,5,6,9,7,8,23,24,25/E:(11,12)(13,14)/F:m/E:m/CRV:24+1,25-1/rA:60nCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s9;;s7;s11;s13;s14;s15;s16;s17;s18;s19;s20;s12;s5s9s21;s6d9s22;s8;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-.3721,5.0388,0;1.3629,5.0414,0;-.3737,6.044,0;1.3613,6.0466,0;;-.3065,.9519,0;.4961,4.5426,0;.493,6.553,0;1.3131,.9519,0;2.2646,1.2597,0;6.87,-8.0969,0;.4976,3.5426,0;6.2831,-7.2872,0;5.6963,-6.4775,0;5.1094,-5.6678,0;4.5226,-4.8581,0;3.9357,-4.0484,0;3.3488,-3.2388,0;2.762,-2.4291,0;2.1751,-1.6194,0;1.5883,-.8097,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;.4915,7.553,0;-.8044,4.7875,0;1.7959,4.7915,0;-.8078,6.292,0;1.7947,6.296,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;7.2748,-7.8035,0;6.4652,-8.3903,0;7.1634,-8.5017,0;.9976,3.5434,0;-.0024,3.5418,0;5.8783,-7.5806,0;6.688,-6.9938,0;5.2914,-6.7709,0;6.1011,-6.1841,0;4.7046,-5.9612,0;5.5143,-5.3744,0;4.1177,-5.1516,0;4.9274,-4.5647,0;3.5309,-4.3419,0;4.3405,-3.755,0;2.944,-3.5322,0;3.7537,-2.9453,0;2.3571,-2.7225,0;3.1668,-2.1356,0;1.7703,-1.9128,0;2.58,-1.3259,0;1.1834,-1.1031,0;1.9931,-.5163,0;.9992,2.5434,0;-.0008,2.5418,0;.0581,7.8023,0;
Duplicates	CHEMBL5187257_m1;CHEMBL5221785
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187257_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187257_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187257_m1.sdf