CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107110_p0_t0 (7557)

Formula C₂₄H₂₉N₃O₆

MW 455.51

InChIKey ODBWMWPTKWDFGF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 4.2529

PSA 108.74

MR 127.979

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.65083

PM7_Total_Energy_ev -5665.2857

PM7_Electronic_Energy_ev -54520.98338

PM7_Dipole_Debye 4.51163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev -2.215

PM7_COSMO_Area_square_ang 398.96

PM7_COSMO_Volue_cubic_ang 573.85

PM7_Electron_Affinity_ev 2.215

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 6.34

PM7_Global_Hardness_ev 3.17

PM7_Global_Softness_ev 0.31545741324921134

PM7_Chemical_Potential_ev -5.385

PM7_Electronigativity_ev 5.385

PM7_Back_Donation_Energy_ev -0.7925

PM7_Electrophilicity_ev 4.573852523659306

OPENEYE_Name 2-[5-[(2,3-dimethoxyphenyl)methyl-ethyl-amino]pentyl]-5-nitro-isoindoline-1,3-dione

SMILES c1cc(c(c(c1)OC)OC)CN(CC)CCCCCN2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-]

Canonical_SMILES CCN(Cc1cccc(c1OC)OC)CCCCCN1C(=O)c2c(C1=O)cc(cc2)[N](=O)O

InChI 1/C24H29N3O6/c1-4-25(16-17-9-8-10-21(32-2)22(17)33-3)13-6-5-7-14-26-23(28)19-12-11-18(27(30)31)15-20(19)24(26)29/h8-12,15H,4-7,13-14,16H2,1-3H3

InChI_3D 1S/C24H30N3O6/c1-4-25(16-17-9-8-10-21(32-2)22(17)33-3)13-6-5-7-14-26-23(28)19-12-11-18(27(30)31)15-20(19)24(26)29/h8-12,15H,4-7,13-14,16H2,1-3H3,(H,30,31)

AuxInfo 1/0/N:15,16,17,23,19,21,20,1,3,5,4,2,24,22,6,18,9,10,7,8,11,12,13,14,26,25,27,29,30,28,31,32,33/E:(30,31)/CRV:27.5/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s6d7;s3;s4d6;d5;d9s11;s7;s8;;;;s9;;s19;s19;s20;s15;s21;s13s14s22;s18s23s24;s10;s27;d13;d14;d27;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:11.7912,-3.0982,0;.868,.5079,0;11.2911,-2.2322,0;;11.2963,-3.9672,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;10.2859,-2.2352,0;0,-1.0058,0;10.2911,-3.9702,0;9.7808,-3.1043,0;2.6938,.311,0;2.6938,-1.3184,0;10.2857,1.2289,0;8.7963,-4.8452,0;7.5282,-2.245,0;9.7859,-1.3692,0;6.2858,-.5034,0;5.2858,-.5035,0;7.2858,-.5034,0;4.2858,-.5035,0;9.7857,.3628,0;8.2858,-.5033,0;3.2858,-.5036,0;9.2858,-.5033,0;-.8653,-1.507,0;-.8639,-2.507,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;9.7963,-4.8392,0;8.0308,-3.1095,0;12.2912,-3.0967,0;.868,1.0079,0;11.5404,-1.7988,0;-.4337,.2487,0;11.5482,-4.3991,0;.8677,-2.0037,0;10.7187,.9789,0;9.8527,1.4788,0;10.5357,1.6619,0;8.7933,-4.3452,0;8.7993,-5.3452,0;8.2963,-4.8482,0;7.9605,-1.9937,0;7.096,-2.4963,0;7.2769,-1.8128,0;10.2188,-1.1192,0;9.3529,-1.6193,0;6.2858,-1.0034,0;6.2858,-.0034,0;5.2858,-1.0035,0;5.2858,-.0035,0;7.2858,-1.0034,0;7.2858,-.0034,0;4.2858,-1.0035,0;4.2858,-.0035,0;9.3527,.6128,0;10.2188,.1128,0;8.2858,-1.0033,0;8.2858,-.0033,0;

Duplicates CHEMBL107110_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107110_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107110_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107110_p0_t0.sdf

Formula	C₂₄H₂₉N₃O₆
MW	455.51
InChIKey	ODBWMWPTKWDFGF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	4.2529
PSA	108.74
MR	127.979
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.65083
PM7_Total_Energy_ev	-5665.2857
PM7_Electronic_Energy_ev	-54520.98338
PM7_Dipole_Debye	4.51163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	-2.215
PM7_COSMO_Area_square_ang	398.96
PM7_COSMO_Volue_cubic_ang	573.85
PM7_Electron_Affinity_ev	2.215
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	6.34
PM7_Global_Hardness_ev	3.17
PM7_Global_Softness_ev	0.31545741324921134
PM7_Chemical_Potential_ev	-5.385
PM7_Electronigativity_ev	5.385
PM7_Back_Donation_Energy_ev	-0.7925
PM7_Electrophilicity_ev	4.573852523659306
OPENEYE_Name	2-[5-[(2,3-dimethoxyphenyl)methyl-ethyl-amino]pentyl]-5-nitro-isoindoline-1,3-dione
SMILES	c1cc(c(c(c1)OC)OC)CN(CC)CCCCCN2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-]
Canonical_SMILES	CCN(Cc1cccc(c1OC)OC)CCCCCN1C(=O)c2c(C1=O)cc(cc2)[N](=O)O
InChI	1/C24H29N3O6/c1-4-25(16-17-9-8-10-21(32-2)22(17)33-3)13-6-5-7-14-26-23(28)19-12-11-18(27(30)31)15-20(19)24(26)29/h8-12,15H,4-7,13-14,16H2,1-3H3
InChI_3D	1S/C24H30N3O6/c1-4-25(16-17-9-8-10-21(32-2)22(17)33-3)13-6-5-7-14-26-23(28)19-12-11-18(27(30)31)15-20(19)24(26)29/h8-12,15H,4-7,13-14,16H2,1-3H3,(H,30,31)
AuxInfo	1/0/N:15,16,17,23,19,21,20,1,3,5,4,2,24,22,6,18,9,10,7,8,11,12,13,14,26,25,27,29,30,28,31,32,33/E:(30,31)/CRV:27.5/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s6d7;s3;s4d6;d5;d9s11;s7;s8;;;;s9;;s19;s19;s20;s15;s21;s13s14s22;s18s23s24;s10;s27;d13;d14;d27;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:11.7912,-3.0982,0;.868,.5079,0;11.2911,-2.2322,0;;11.2963,-3.9672,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;10.2859,-2.2352,0;0,-1.0058,0;10.2911,-3.9702,0;9.7808,-3.1043,0;2.6938,.311,0;2.6938,-1.3184,0;10.2857,1.2289,0;8.7963,-4.8452,0;7.5282,-2.245,0;9.7859,-1.3692,0;6.2858,-.5034,0;5.2858,-.5035,0;7.2858,-.5034,0;4.2858,-.5035,0;9.7857,.3628,0;8.2858,-.5033,0;3.2858,-.5036,0;9.2858,-.5033,0;-.8653,-1.507,0;-.8639,-2.507,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;9.7963,-4.8392,0;8.0308,-3.1095,0;12.2912,-3.0967,0;.868,1.0079,0;11.5404,-1.7988,0;-.4337,.2487,0;11.5482,-4.3991,0;.8677,-2.0037,0;10.7187,.9789,0;9.8527,1.4788,0;10.5357,1.6619,0;8.7933,-4.3452,0;8.7993,-5.3452,0;8.2963,-4.8482,0;7.9605,-1.9937,0;7.096,-2.4963,0;7.2769,-1.8128,0;10.2188,-1.1192,0;9.3529,-1.6193,0;6.2858,-1.0034,0;6.2858,-.0034,0;5.2858,-1.0035,0;5.2858,-.0035,0;7.2858,-1.0034,0;7.2858,-.0034,0;4.2858,-1.0035,0;4.2858,-.0035,0;9.3527,.6128,0;10.2188,.1128,0;8.2858,-1.0033,0;8.2858,-.0033,0;
Duplicates	CHEMBL107110_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107110_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107110_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107110_p0_t0.sdf