CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106891_p7 (7316)

Formula C₂₂H₂₅N₂O₂

MW 349.45

InChIKey CRPBEXXXEBUOEC-YCDZQBSPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 3.6749

PSA 41.82

MR 110.517

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.39105

PM7_Total_Energy_ev -3996.20009

PM7_Electronic_Energy_ev -32006.27261

PM7_Dipole_Debye 13.8623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.2

PM7_LUMO_Energy_ev -3.84

PM7_COSMO_Area_square_ang 384.31

PM7_COSMO_Volue_cubic_ang 441.74

PM7_Electron_Affinity_ev 3.84

PM7_Ionization_Energy_ev 12.2

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -8.02

PM7_Electronigativity_ev 8.02

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 7.693827751196173

OPENEYE_Name 2-[2-(1-benzylpiperidin-1-ium-4-yl)ethyl]isoindoline-1,3-dione

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)CCN3C(=O)c4ccccc4C3=O

Canonical_SMILES O=C1N(CC[C@@H]2CC[N@H+](CC2)Cc2ccccc2)C(=O)c2c1cccc2

InChI 1/C22H24N2O2/c25-21-19-8-4-5-9-20(19)22(26)24(21)15-12-17-10-13-23(14-11-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2/p+1/fC22H25N2O2/h23H/q+1

InChI_3D 1S/C22H24N2O2/c25-21-19-8-4-5-9-20(19)22(26)24(21)15-12-17-10-13-23(14-11-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2/p+1

AuxInfo 1/1/N:1,4,5,2,3,8,9,6,7,15,16,21,17,18,22,20,19,12,10,11,13,14,24,23,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(19,20)(21,22)(25,26)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;;;s15;s16;s15s16;s12;s19;s21;s13s14s22;s17s18s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s24;/rC:13.3376,-1.7798,0;;0,-1.0058,0;12.8427,-2.6488,0;12.8375,-.9138,0;.868,.5079,0;.868,-1.5037,0;11.8375,-2.6518,0;11.8323,-.9168,0;1.736,0,0;1.736,-1.0071,0;11.3272,-1.7858,0;2.6938,.311,0;2.6938,-1.3184,0;7.9742,-.1577,0;6.8603,-1.4879,0;8.7449,-.803,0;7.631,-2.1332,0;7.0358,-.5034,0;10.3272,-1.7888,0;5.2858,-.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;8.5772,-1.7941,0;3.0029,1.262,0;3.0028,-2.2695,0;13.8376,-1.7783,0;-.4337,.2487,0;-.4327,-1.2564,0;13.0946,-3.0807,0;13.0868,-.4804,0;.868,1.0079,0;.8677,-2.0037,0;11.59,-3.0863,0;11.5823,-.4838,0;7.7229,.2746,0;8.3566,.1645,0;6.6103,-1.9209,0;6.3906,-1.3165,0;8.9936,-.3692,0;9.2156,-.9717,0;7.8797,-2.567,0;7.2477,-2.4543,0;6.948,-.0112,0;10.3287,-2.2888,0;10.3257,-1.2888,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.6635,-2.2865,0;

Duplicates CHEMBL106891_p7;CHEMBL541625_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106891_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106891_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106891_p7.sdf

Formula	C₂₂H₂₅N₂O₂
MW	349.45
InChIKey	CRPBEXXXEBUOEC-YCDZQBSPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	3.6749
PSA	41.82
MR	110.517
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.39105
PM7_Total_Energy_ev	-3996.20009
PM7_Electronic_Energy_ev	-32006.27261
PM7_Dipole_Debye	13.8623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.2
PM7_LUMO_Energy_ev	-3.84
PM7_COSMO_Area_square_ang	384.31
PM7_COSMO_Volue_cubic_ang	441.74
PM7_Electron_Affinity_ev	3.84
PM7_Ionization_Energy_ev	12.2
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-8.02
PM7_Electronigativity_ev	8.02
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	7.693827751196173
OPENEYE_Name	2-[2-(1-benzylpiperidin-1-ium-4-yl)ethyl]isoindoline-1,3-dione
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)CCN3C(=O)c4ccccc4C3=O
Canonical_SMILES	O=C1N(CC[C@@H]2CC[N@H+](CC2)Cc2ccccc2)C(=O)c2c1cccc2
InChI	1/C22H24N2O2/c25-21-19-8-4-5-9-20(19)22(26)24(21)15-12-17-10-13-23(14-11-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2/p+1/fC22H25N2O2/h23H/q+1
InChI_3D	1S/C22H24N2O2/c25-21-19-8-4-5-9-20(19)22(26)24(21)15-12-17-10-13-23(14-11-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2/p+1
AuxInfo	1/1/N:1,4,5,2,3,8,9,6,7,15,16,21,17,18,22,20,19,12,10,11,13,14,24,23,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(19,20)(21,22)(25,26)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;;;s15;s16;s15s16;s12;s19;s21;s13s14s22;s17s18s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s24;/rC:13.3376,-1.7798,0;;0,-1.0058,0;12.8427,-2.6488,0;12.8375,-.9138,0;.868,.5079,0;.868,-1.5037,0;11.8375,-2.6518,0;11.8323,-.9168,0;1.736,0,0;1.736,-1.0071,0;11.3272,-1.7858,0;2.6938,.311,0;2.6938,-1.3184,0;7.9742,-.1577,0;6.8603,-1.4879,0;8.7449,-.803,0;7.631,-2.1332,0;7.0358,-.5034,0;10.3272,-1.7888,0;5.2858,-.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;8.5772,-1.7941,0;3.0029,1.262,0;3.0028,-2.2695,0;13.8376,-1.7783,0;-.4337,.2487,0;-.4327,-1.2564,0;13.0946,-3.0807,0;13.0868,-.4804,0;.868,1.0079,0;.8677,-2.0037,0;11.59,-3.0863,0;11.5823,-.4838,0;7.7229,.2746,0;8.3566,.1645,0;6.6103,-1.9209,0;6.3906,-1.3165,0;8.9936,-.3692,0;9.2156,-.9717,0;7.8797,-2.567,0;7.2477,-2.4543,0;6.948,-.0112,0;10.3287,-2.2888,0;10.3257,-1.2888,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.6635,-2.2865,0;
Duplicates	CHEMBL106891_p7;CHEMBL541625_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106891_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106891_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106891_p7.sdf