CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110437_s0_p7_t0 (11284)

Formula C₂₂H₃₃N₂O₂

MW 357.51

InChIKey PFRKWGPEPSNREK-HBBAWDRZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 2

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 4.24

logP 2.3748

PSA 41.82

MR 110.65

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.14004

PM7_Total_Energy_ev -4105.58414

PM7_Electronic_Energy_ev -34575.88583

PM7_Dipole_Debye 16.92716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.14

PM7_LUMO_Energy_ev -3.897

PM7_COSMO_Area_square_ang 411.94

PM7_COSMO_Volue_cubic_ang 474.85

PM7_Electron_Affinity_ev 3.897

PM7_Ionization_Energy_ev 12.14

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -8.0185

PM7_Electronigativity_ev 8.0185

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 7.800114309110761

OPENEYE_Name (~{S})-5-[(3~{a}~{S},7~{a}~{R})-1,3-dioxo-3~{a},4,5,6,7,7~{a}-hexahydroisoindol-2-yl]pentyl-benzyl-ethyl-ammonium

SMILES c1ccc(cc1)C[NH+](CC)CCCCCN2C(=O)C3CCCCC3C2=O

Canonical_SMILES CC[N@H+](Cc1ccccc1)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)CCCC2

InChI 1/C22H32N2O2/c1-2-23(17-18-11-5-3-6-12-18)15-9-4-10-16-24-21(25)19-13-7-8-14-20(19)22(24)26/h3,5-6,11-12,19-20H,2,4,7-10,13-17H2,1H3/p+1/fC22H33N2O2/h23H/q+1

InChI_3D 1S/C22H32N2O2/c1-2-23(17-18-11-5-3-6-12-18)15-9-4-10-16-24-21(25)19-13-7-8-14-20(19)22(24)26/h3,5-6,11-12,19-20H,2,4,7-10,13-17H2,1H3/p+1/t19-,20+

AuxInfo 1/1/N:15,21,1,17,2,3,9,10,19,18,4,5,11,12,22,20,16,6,13,14,7,8,24,23,25,26/E:(5,6)(7,8)(11,12)(13,14)(19,20)(21,22)(25,26)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s7s11;s8s12s13;;s6;;s17;s17;s18;s15;s19;s7s8s20;s16s21s22;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:10.2964,-3.5032,0;9.7989,-4.3707,0;9.7988,-2.6357,0;8.7937,-4.3708,0;8.7936,-2.6358,0;8.286,-3.5033,0;2.6938,.311,0;2.6938,-1.3184,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2861,-5.5034,0;7.286,-3.5034,0;6.2858,-.5034,0;5.2858,-.5035,0;6.2859,-1.5034,0;4.2858,-.5035,0;6.286,-4.5034,0;6.2859,-2.5034,0;3.2858,-.5036,0;6.286,-3.5034,0;3.0029,1.262,0;3.0028,-2.2695,0;10.7964,-3.5032,0;10.0496,-4.8034,0;10.0494,-2.2031,0;8.545,-4.8045,0;8.5449,-2.202,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;1.3023,-.2487,0;1.7873,-1.5045,0;6.7861,-5.5034,0;5.7861,-5.5035,0;6.2861,-6.0034,0;7.286,-4.0034,0;7.2859,-3.0034,0;6.2858,-.0034,0;6.7858,-.5034,0;5.2858,-1.0035,0;5.2858,-.0035,0;6.7859,-1.5034,0;5.7859,-1.5035,0;4.2858,-1.0035,0;4.2858,-.0035,0;5.786,-4.5035,0;6.786,-4.5034,0;6.7859,-2.5034,0;5.7859,-2.5035,0;5.786,-3.5035,0;

Duplicates CHEMBL110437_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110437_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110437_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110437_s0_p7_t0.sdf

Formula	C₂₂H₃₃N₂O₂
MW	357.51
InChIKey	PFRKWGPEPSNREK-HBBAWDRZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	2
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	4.24
logP	2.3748
PSA	41.82
MR	110.65
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.14004
PM7_Total_Energy_ev	-4105.58414
PM7_Electronic_Energy_ev	-34575.88583
PM7_Dipole_Debye	16.92716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.14
PM7_LUMO_Energy_ev	-3.897
PM7_COSMO_Area_square_ang	411.94
PM7_COSMO_Volue_cubic_ang	474.85
PM7_Electron_Affinity_ev	3.897
PM7_Ionization_Energy_ev	12.14
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-8.0185
PM7_Electronigativity_ev	8.0185
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	7.800114309110761
OPENEYE_Name	(~{S})-5-[(3~{a}~{S},7~{a}~{R})-1,3-dioxo-3~{a},4,5,6,7,7~{a}-hexahydroisoindol-2-yl]pentyl-benzyl-ethyl-ammonium
SMILES	c1ccc(cc1)C[NH+](CC)CCCCCN2C(=O)C3CCCCC3C2=O
Canonical_SMILES	CC[N@H+](Cc1ccccc1)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)CCCC2
InChI	1/C22H32N2O2/c1-2-23(17-18-11-5-3-6-12-18)15-9-4-10-16-24-21(25)19-13-7-8-14-20(19)22(24)26/h3,5-6,11-12,19-20H,2,4,7-10,13-17H2,1H3/p+1/fC22H33N2O2/h23H/q+1
InChI_3D	1S/C22H32N2O2/c1-2-23(17-18-11-5-3-6-12-18)15-9-4-10-16-24-21(25)19-13-7-8-14-20(19)22(24)26/h3,5-6,11-12,19-20H,2,4,7-10,13-17H2,1H3/p+1/t19-,20+
AuxInfo	1/1/N:15,21,1,17,2,3,9,10,19,18,4,5,11,12,22,20,16,6,13,14,7,8,24,23,25,26/E:(5,6)(7,8)(11,12)(13,14)(19,20)(21,22)(25,26)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s7s11;s8s12s13;;s6;;s17;s17;s18;s15;s19;s7s8s20;s16s21s22;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:10.2964,-3.5032,0;9.7989,-4.3707,0;9.7988,-2.6357,0;8.7937,-4.3708,0;8.7936,-2.6358,0;8.286,-3.5033,0;2.6938,.311,0;2.6938,-1.3184,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2861,-5.5034,0;7.286,-3.5034,0;6.2858,-.5034,0;5.2858,-.5035,0;6.2859,-1.5034,0;4.2858,-.5035,0;6.286,-4.5034,0;6.2859,-2.5034,0;3.2858,-.5036,0;6.286,-3.5034,0;3.0029,1.262,0;3.0028,-2.2695,0;10.7964,-3.5032,0;10.0496,-4.8034,0;10.0494,-2.2031,0;8.545,-4.8045,0;8.5449,-2.202,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;1.3023,-.2487,0;1.7873,-1.5045,0;6.7861,-5.5034,0;5.7861,-5.5035,0;6.2861,-6.0034,0;7.286,-4.0034,0;7.2859,-3.0034,0;6.2858,-.0034,0;6.7858,-.5034,0;5.2858,-1.0035,0;5.2858,-.0035,0;6.7859,-1.5034,0;5.7859,-1.5035,0;4.2858,-1.0035,0;4.2858,-.0035,0;5.786,-4.5035,0;6.786,-4.5034,0;6.7859,-2.5034,0;5.7859,-2.5035,0;5.786,-3.5035,0;
Duplicates	CHEMBL110437_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110437_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110437_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110437_s0_p7_t0.sdf