CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100106_p7 (111)

Formula C₂₂H₂₆NO

MW 320.45

InChIKey LFJQOVLFWIGJKY-DQARPVRENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.2288

PSA 24.67

MR 106.934

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.95906

PM7_Total_Energy_ev -3527.77408

PM7_Electronic_Energy_ev -29024.04943

PM7_Dipole_Debye 5.07049

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.03

PM7_LUMO_Energy_ev -3.639

PM7_COSMO_Area_square_ang 364.08

PM7_COSMO_Volue_cubic_ang 426.8

PM7_Electron_Affinity_ev 3.639

PM7_Ionization_Energy_ev 12.03

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -7.8345

PM7_Electronigativity_ev 7.8345

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 7.3149076689309975

OPENEYE_Name (3~{E},5~{E})-1-methyl-3,5-bis(p-tolylmethylene)piperidin-1-ium-4-ol

SMILES c1cc(ccc1C=C2C[NH+](CC(=Cc3ccc(cc3)C)C2O)C)C

Canonical_SMILES O[C@@H]1/C(=C/c2ccc(cc2)C)/C[N@H+](C/C/1=Cc1ccc(cc1)C)C

InChI 1/C22H25NO/c1-16-4-8-18(9-5-16)12-20-14-23(3)15-21(22(20)24)13-19-10-6-17(2)7-11-19/h4-13,22,24H,14-15H2,1-3H3/p+1/fC22H26NO/h23H/q+1

InChI_3D 1S/C22H25NO/c1-16-4-8-18(9-5-16)12-20-14-23(3)15-21(22(20)24)13-19-10-6-17(2)7-11-19/h4-13,22,24H,14-15H2,1-3H3/p+1/b20-12+,21-13+

AuxInfo 1/1/N:20,21,22,5,6,7,8,1,2,3,4,15,16,17,18,11,12,9,10,13,14,19,23,24/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9w13;s10w14;s13;s14;s13s14;s11;s12;;s17s18s22;s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s23;/rC:-3.2482,1.8691,0;-4.1135,.3653,0;2.597,-2.2525,0;.862,-2.25,0;-4.1194,2.3704,0;-4.9847,.8666,0;2.5956,-3.2577,0;.8606,-3.2552,0;-3.2496,.869,0;1.7303,-1.7538,0;-4.9921,1.8717,0;1.7273,-3.7642,0;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.8589,2.3705,0;1.7259,-4.7642,0;-1.1275,3.3488,0;0,2.0104,0;-.642,-.7667,0;-2.8151,2.1191,0;-4.112,-.1347,0;3.0301,-2.0025,0;.4298,-1.9987,0;-4.1187,2.8704,0;-5.4166,.6147,0;3.029,-3.5071,0;.4265,-3.5033,0;-1.7321,-.5038,0;2.1662,.2456,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;-5.6095,2.8038,0;-6.1082,1.9371,0;-6.2923,2.6198,0;1.2259,-4.7634,0;2.2259,-4.7649,0;1.7252,-5.2642,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-.4706,-1.2363,0;.3221,2.3928,0;

Duplicates CHEMBL100106_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100106_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100106_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100106_p7.sdf

Formula	C₂₂H₂₆NO
MW	320.45
InChIKey	LFJQOVLFWIGJKY-DQARPVRENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.2288
PSA	24.67
MR	106.934
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.95906
PM7_Total_Energy_ev	-3527.77408
PM7_Electronic_Energy_ev	-29024.04943
PM7_Dipole_Debye	5.07049
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.03
PM7_LUMO_Energy_ev	-3.639
PM7_COSMO_Area_square_ang	364.08
PM7_COSMO_Volue_cubic_ang	426.8
PM7_Electron_Affinity_ev	3.639
PM7_Ionization_Energy_ev	12.03
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-7.8345
PM7_Electronigativity_ev	7.8345
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	7.3149076689309975
OPENEYE_Name	(3~{E},5~{E})-1-methyl-3,5-bis(p-tolylmethylene)piperidin-1-ium-4-ol
SMILES	c1cc(ccc1C=C2C[NH+](CC(=Cc3ccc(cc3)C)C2O)C)C
Canonical_SMILES	O[C@@H]1/C(=C/c2ccc(cc2)C)/C[N@H+](C/C/1=Cc1ccc(cc1)C)C
InChI	1/C22H25NO/c1-16-4-8-18(9-5-16)12-20-14-23(3)15-21(22(20)24)13-19-10-6-17(2)7-11-19/h4-13,22,24H,14-15H2,1-3H3/p+1/fC22H26NO/h23H/q+1
InChI_3D	1S/C22H25NO/c1-16-4-8-18(9-5-16)12-20-14-23(3)15-21(22(20)24)13-19-10-6-17(2)7-11-19/h4-13,22,24H,14-15H2,1-3H3/p+1/b20-12+,21-13+
AuxInfo	1/1/N:20,21,22,5,6,7,8,1,2,3,4,15,16,17,18,11,12,9,10,13,14,19,23,24/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9w13;s10w14;s13;s14;s13s14;s11;s12;;s17s18s22;s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s23;/rC:-3.2482,1.8691,0;-4.1135,.3653,0;2.597,-2.2525,0;.862,-2.25,0;-4.1194,2.3704,0;-4.9847,.8666,0;2.5956,-3.2577,0;.8606,-3.2552,0;-3.2496,.869,0;1.7303,-1.7538,0;-4.9921,1.8717,0;1.7273,-3.7642,0;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.8589,2.3705,0;1.7259,-4.7642,0;-1.1275,3.3488,0;0,2.0104,0;-.642,-.7667,0;-2.8151,2.1191,0;-4.112,-.1347,0;3.0301,-2.0025,0;.4298,-1.9987,0;-4.1187,2.8704,0;-5.4166,.6147,0;3.029,-3.5071,0;.4265,-3.5033,0;-1.7321,-.5038,0;2.1662,.2456,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;-5.6095,2.8038,0;-6.1082,1.9371,0;-6.2923,2.6198,0;1.2259,-4.7634,0;2.2259,-4.7649,0;1.7252,-5.2642,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-.4706,-1.2363,0;.3221,2.3928,0;
Duplicates	CHEMBL100106_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100106_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100106_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100106_p7.sdf