CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110437_s0_p0_t0 (11282)

Formula C₂₂H₃₂N₂O₂

MW 356.51

InChIKey PFRKWGPEPSNREK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 3.7919

PSA 40.62

MR 109.392

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.08737

PM7_Total_Energy_ev -4098.21573

PM7_Electronic_Energy_ev -34134.17756

PM7_Dipole_Debye 3.24099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev 0.136

PM7_COSMO_Area_square_ang 409.78

PM7_COSMO_Volue_cubic_ang 471.04

PM7_Electron_Affinity_ev -0.136

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 8.756

PM7_Global_Hardness_ev 4.378

PM7_Global_Softness_ev 0.2284148012791229

PM7_Chemical_Potential_ev -4.242

PM7_Electronigativity_ev 4.242

PM7_Back_Donation_Energy_ev -1.0945

PM7_Electrophilicity_ev 2.0551123800822295

OPENEYE_Name (3~{a}~{S},7~{a}~{R})-2-[5-[benzyl(ethyl)amino]pentyl]-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione

SMILES c1ccc(cc1)CN(CC)CCCCCN2C(=O)C3CCCCC3C2=O

Canonical_SMILES CCN(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

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/t19-,20+

AuxInfo 1/0/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)/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.2908,2.97,0;11.7934,2.1054,0;10.2908,2.9728,0;11.2908,1.2348,0;9.7882,2.1023,0;10.2857,1.2289,0;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;10.2859,-2.2352,0;9.7857,.3628,0;6.2858,-.5034,0;5.2858,-.5035,0;7.2858,-.5034,0;4.2858,-.5035,0;9.7859,-1.3692,0;8.2858,-.5033,0;3.2858,-.5036,0;9.2858,-.5033,0;3.0029,1.262,0;3.0028,-2.2695,0;11.5408,3.403,0;12.2934,2.1062,0;10.0414,3.4062,0;11.5421,.8026,0;9.2882,2.1037,0;-.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;10.7189,-1.9852,0;9.8529,-2.4853,0;10.5359,-2.6682,0;10.2188,.1128,0;9.3527,.6128,0;6.2858,-.0034,0;6.2858,-1.0034,0;5.2858,-.0035,0;5.2858,-1.0035,0;7.2858,-.0034,0;7.2858,-1.0034,0;4.2858,-1.0035,0;4.2858,-.0035,0;9.3529,-1.6193,0;10.2188,-1.1192,0;8.2858,-.0033,0;8.2858,-1.0033,0;

Duplicates CHEMBL110437_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110437_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110437_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110437_s0_p0_t0.sdf

Formula	C₂₂H₃₂N₂O₂
MW	356.51
InChIKey	PFRKWGPEPSNREK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	3.7919
PSA	40.62
MR	109.392
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.08737
PM7_Total_Energy_ev	-4098.21573
PM7_Electronic_Energy_ev	-34134.17756
PM7_Dipole_Debye	3.24099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	0.136
PM7_COSMO_Area_square_ang	409.78
PM7_COSMO_Volue_cubic_ang	471.04
PM7_Electron_Affinity_ev	-0.136
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	8.756
PM7_Global_Hardness_ev	4.378
PM7_Global_Softness_ev	0.2284148012791229
PM7_Chemical_Potential_ev	-4.242
PM7_Electronigativity_ev	4.242
PM7_Back_Donation_Energy_ev	-1.0945
PM7_Electrophilicity_ev	2.0551123800822295
OPENEYE_Name	(3~{a}~{S},7~{a}~{R})-2-[5-[benzyl(ethyl)amino]pentyl]-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione
SMILES	c1ccc(cc1)CN(CC)CCCCCN2C(=O)C3CCCCC3C2=O
Canonical_SMILES	CCN(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
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/t19-,20+
AuxInfo	1/0/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)/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.2908,2.97,0;11.7934,2.1054,0;10.2908,2.9728,0;11.2908,1.2348,0;9.7882,2.1023,0;10.2857,1.2289,0;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;10.2859,-2.2352,0;9.7857,.3628,0;6.2858,-.5034,0;5.2858,-.5035,0;7.2858,-.5034,0;4.2858,-.5035,0;9.7859,-1.3692,0;8.2858,-.5033,0;3.2858,-.5036,0;9.2858,-.5033,0;3.0029,1.262,0;3.0028,-2.2695,0;11.5408,3.403,0;12.2934,2.1062,0;10.0414,3.4062,0;11.5421,.8026,0;9.2882,2.1037,0;-.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;10.7189,-1.9852,0;9.8529,-2.4853,0;10.5359,-2.6682,0;10.2188,.1128,0;9.3527,.6128,0;6.2858,-.0034,0;6.2858,-1.0034,0;5.2858,-.0035,0;5.2858,-1.0035,0;7.2858,-.0034,0;7.2858,-1.0034,0;4.2858,-1.0035,0;4.2858,-.0035,0;9.3529,-1.6193,0;10.2188,-1.1192,0;8.2858,-.0033,0;8.2858,-1.0033,0;
Duplicates	CHEMBL110437_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110437_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110437_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110437_s0_p0_t0.sdf