CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108231_p0_t1 (8797)

Formula C₂₂H₃₂N₃O₄

MW 402.51

InChIKey BFWRMABENNLHFK-OMQCXQSENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 3.3073

PSA 87.64

MR 120.074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.92727

PM7_Total_Energy_ev -4865.37157

PM7_Electronic_Energy_ev -44225.99216

PM7_Dipole_Debye 20.08322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.098

PM7_LUMO_Energy_ev -4.389

PM7_COSMO_Area_square_ang 407.66

PM7_COSMO_Volue_cubic_ang 518

PM7_Electron_Affinity_ev 4.389

PM7_Ionization_Energy_ev 13.098

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -8.7435

PM7_Electronigativity_ev 8.7435

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 8.77813666896314

OPENEYE_Name (~{R})-cyclohexylmethyl-ethyl-[5-(5-nitro-1,3-dioxo-isoindolin-2-yl)pentyl]ammonium

SMILES c1cc(cc2c1C(=O)N(C2=O)CCCCC[NH+](CC3CCCCC3)CC)N(=O)=O

Canonical_SMILES CC[N@@H+](CC1CCCCC1)CCCCCN1C(=O)c2c(C1=O)cc(cc2)N(=O)=O

InChI 1/C22H31N3O4/c1-2-23(16-17-9-5-3-6-10-17)13-7-4-8-14-24-21(26)19-12-11-18(25(28)29)15-20(19)22(24)27/h11-12,15,17H,2-10,13-14,16H2,1H3/p+1/fC22H32N3O4/h23H/q+1

InChI_3D 1S/C22H31N3O4/c1-2-23(16-17-9-5-3-6-10-17)13-7-4-8-14-24-21(26)19-12-11-18(25(28)29)15-20(19)22(24)27/h11-12,15,17H,2-10,13-14,16H2,1H3/p+1

AuxInfo 1/1/N:15,21,9,17,10,11,19,18,12,13,2,1,22,20,3,16,14,6,4,5,7,8,25,23,24,26,27,28,29/E:(5,6)(9,10)(28,29)/F:m/E:m/CRV:25.5/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;;s9;s9;s10;s11;s12s13;;s14;;s17;s17;s18;s15;s19;s7s8s20;s6;s16s21s22;d7;d8;d24;d24;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;3.7411,-9.7911,0;3.3981,-8.8517,0;4.725,-9.9695,0;4.0457,-8.0829,0;5.3726,-9.2007,0;5.0362,-8.2535,0;7.0361,-5.5034,0;5.0361,-6.5035,0;5.0359,-2.5035,0;5.0359,-1.5035,0;5.036,-3.5035,0;5.0358,-.5035,0;6.0361,-5.5034,0;5.036,-4.5035,0;3.2858,-.5036,0;-.8653,-1.507,0;5.0361,-5.5035,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8639,-2.507,0;-1.732,-1.0082,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.7396,-10.2911,0;3.2486,-9.8774,0;2.9651,-9.1017,0;3.0771,-8.4684,0;5.1573,-10.2207,0;4.5522,-10.4387,0;3.6127,-7.8329,0;4.2157,-7.6127,0;5.8071,-8.9532,0;5.6925,-9.5849,0;5.529,-8.1686,0;7.0361,-5.0034,0;7.0361,-6.0034,0;7.5361,-5.5034,0;4.5361,-6.5035,0;5.5361,-6.5035,0;5.5359,-2.5035,0;4.5359,-2.5035,0;4.5359,-1.5035,0;5.5359,-1.5035,0;5.536,-3.5035,0;4.536,-3.5035,0;5.0358,-.0035,0;5.5358,-.5035,0;6.0361,-6.0034,0;6.0361,-5.0034,0;5.536,-4.5035,0;4.536,-4.5035,0;4.5361,-5.5035,0;

Duplicates CHEMBL108231_p0_t1;CHEMBL108231_p7_t0;CHEMBL108231_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108231_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108231_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108231_p0_t1.sdf

Formula	C₂₂H₃₂N₃O₄
MW	402.51
InChIKey	BFWRMABENNLHFK-OMQCXQSENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	3.3073
PSA	87.64
MR	120.074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.92727
PM7_Total_Energy_ev	-4865.37157
PM7_Electronic_Energy_ev	-44225.99216
PM7_Dipole_Debye	20.08322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.098
PM7_LUMO_Energy_ev	-4.389
PM7_COSMO_Area_square_ang	407.66
PM7_COSMO_Volue_cubic_ang	518
PM7_Electron_Affinity_ev	4.389
PM7_Ionization_Energy_ev	13.098
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-8.7435
PM7_Electronigativity_ev	8.7435
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	8.77813666896314
OPENEYE_Name	(~{R})-cyclohexylmethyl-ethyl-[5-(5-nitro-1,3-dioxo-isoindolin-2-yl)pentyl]ammonium
SMILES	c1cc(cc2c1C(=O)N(C2=O)CCCCC[NH+](CC3CCCCC3)CC)N(=O)=O
Canonical_SMILES	CC[N@@H+](CC1CCCCC1)CCCCCN1C(=O)c2c(C1=O)cc(cc2)N(=O)=O
InChI	1/C22H31N3O4/c1-2-23(16-17-9-5-3-6-10-17)13-7-4-8-14-24-21(26)19-12-11-18(25(28)29)15-20(19)22(24)27/h11-12,15,17H,2-10,13-14,16H2,1H3/p+1/fC22H32N3O4/h23H/q+1
InChI_3D	1S/C22H31N3O4/c1-2-23(16-17-9-5-3-6-10-17)13-7-4-8-14-24-21(26)19-12-11-18(25(28)29)15-20(19)22(24)27/h11-12,15,17H,2-10,13-14,16H2,1H3/p+1
AuxInfo	1/1/N:15,21,9,17,10,11,19,18,12,13,2,1,22,20,3,16,14,6,4,5,7,8,25,23,24,26,27,28,29/E:(5,6)(9,10)(28,29)/F:m/E:m/CRV:25.5/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;;s9;s9;s10;s11;s12s13;;s14;;s17;s17;s18;s15;s19;s7s8s20;s6;s16s21s22;d7;d8;d24;d24;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;3.7411,-9.7911,0;3.3981,-8.8517,0;4.725,-9.9695,0;4.0457,-8.0829,0;5.3726,-9.2007,0;5.0362,-8.2535,0;7.0361,-5.5034,0;5.0361,-6.5035,0;5.0359,-2.5035,0;5.0359,-1.5035,0;5.036,-3.5035,0;5.0358,-.5035,0;6.0361,-5.5034,0;5.036,-4.5035,0;3.2858,-.5036,0;-.8653,-1.507,0;5.0361,-5.5035,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8639,-2.507,0;-1.732,-1.0082,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.7396,-10.2911,0;3.2486,-9.8774,0;2.9651,-9.1017,0;3.0771,-8.4684,0;5.1573,-10.2207,0;4.5522,-10.4387,0;3.6127,-7.8329,0;4.2157,-7.6127,0;5.8071,-8.9532,0;5.6925,-9.5849,0;5.529,-8.1686,0;7.0361,-5.0034,0;7.0361,-6.0034,0;7.5361,-5.5034,0;4.5361,-6.5035,0;5.5361,-6.5035,0;5.5359,-2.5035,0;4.5359,-2.5035,0;4.5359,-1.5035,0;5.5359,-1.5035,0;5.536,-3.5035,0;4.536,-3.5035,0;5.0358,-.0035,0;5.5358,-.5035,0;6.0361,-6.0034,0;6.0361,-5.0034,0;5.536,-4.5035,0;4.536,-4.5035,0;4.5361,-5.5035,0;
Duplicates	CHEMBL108231_p0_t1;CHEMBL108231_p7_t0;CHEMBL108231_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108231_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108231_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108231_p0_t1.sdf