CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108369_p0_t0 (8940)

Formula C₂₃H₂₇N₃O₅

MW 425.48

InChIKey VCBJKAQWKYWNIC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 4.2443

PSA 99.51

MR 121.487

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.17371

PM7_Total_Energy_ev -5220.77817

PM7_Electronic_Energy_ev -47744.30607

PM7_Dipole_Debye 3.79802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -2.065

PM7_COSMO_Area_square_ang 398.81

PM7_COSMO_Volue_cubic_ang 532.92

PM7_Electron_Affinity_ev 2.065

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 6.698

PM7_Global_Hardness_ev 3.349

PM7_Global_Softness_ev 0.2985965959988056

PM7_Chemical_Potential_ev -5.414

PM7_Electronigativity_ev 5.414

PM7_Back_Donation_Energy_ev -0.83725

PM7_Electrophilicity_ev 4.376141534786504

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

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

Canonical_SMILES CCN(Cc1cccc(c1)OC)CCCCCN1C(=O)c2c(C1=O)cc(cc2)[N](=O)O

InChI 1/C23H27N3O5/c1-3-24(16-17-8-7-9-19(14-17)31-2)12-5-4-6-13-25-22(27)20-11-10-18(26(29)30)15-21(20)23(25)28/h7-11,14-15H,3-6,12-13,16H2,1-2H3

InChI_3D 1S/C23H28N3O5/c1-3-24(16-17-8-7-9-19(14-17)31-2)12-5-4-6-13-25-22(27)20-11-10-18(26(29)30)15-21(20)23(25)28/h7-11,14-15H,3-6,12-13,16H2,1-2H3,(H,29,30)

AuxInfo 1/0/N:15,16,22,18,20,19,1,3,5,4,2,23,21,7,6,17,10,11,12,8,9,13,14,25,24,26,28,29,27,30,31/E:(29,30)/CRV:26.5/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s3d7;s4d6;d5s7;s8;s9;;;s10;;s18;s18;s19;s15;s20;s13s14s21;s17s22s23;s11;s26;d13;d14;d26;s12s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:10.2831,2.9639,0;.868,.5079,0;9.7869,2.0956,0;;11.2883,2.9654,0;.868,-1.5037,0;11.2909,1.2304,0;1.736,0,0;1.736,-1.0071,0;10.2857,1.2289,0;0,-1.0058,0;11.7973,2.0986,0;2.6938,.311,0;2.6938,-1.3184,0;10.2859,-2.2352,0;13.2986,1.2349,0;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;-.8653,-1.507,0;-.8639,-2.507,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;12.7973,2.1001,0;10.0318,3.3961,0;.868,1.0079,0;9.2869,2.0949,0;-.4337,.2487,0;11.5363,3.3995,0;.8677,-2.0037,0;11.5403,.797,0;9.8529,-2.4853,0;10.7189,-1.9852,0;10.5359,-2.6682,0;12.866,.9842,0;13.7312,1.4855,0;13.5492,.8022,0;10.2188,.1128,0;9.3527,.6128,0;6.2858,-.0034,0;6.2858,-1.0034,0;5.2858,-1.0035,0;5.2858,-.0035,0;7.2858,-.0034,0;7.2858,-1.0034,0;4.2858,-1.0035,0;4.2858,-.0035,0;10.2188,-1.1192,0;9.3529,-1.6193,0;8.2858,-.0033,0;8.2858,-1.0033,0;

Duplicates CHEMBL108369_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108369_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108369_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108369_p0_t0.sdf

Formula	C₂₃H₂₇N₃O₅
MW	425.48
InChIKey	VCBJKAQWKYWNIC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	4.2443
PSA	99.51
MR	121.487
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.17371
PM7_Total_Energy_ev	-5220.77817
PM7_Electronic_Energy_ev	-47744.30607
PM7_Dipole_Debye	3.79802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-2.065
PM7_COSMO_Area_square_ang	398.81
PM7_COSMO_Volue_cubic_ang	532.92
PM7_Electron_Affinity_ev	2.065
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	6.698
PM7_Global_Hardness_ev	3.349
PM7_Global_Softness_ev	0.2985965959988056
PM7_Chemical_Potential_ev	-5.414
PM7_Electronigativity_ev	5.414
PM7_Back_Donation_Energy_ev	-0.83725
PM7_Electrophilicity_ev	4.376141534786504
OPENEYE_Name	2-[5-[ethyl-[(3-methoxyphenyl)methyl]amino]pentyl]-5-nitro-isoindoline-1,3-dione
SMILES	c1cc(cc(c1)OC)CN(CC)CCCCCN2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-]
Canonical_SMILES	CCN(Cc1cccc(c1)OC)CCCCCN1C(=O)c2c(C1=O)cc(cc2)[N](=O)O
InChI	1/C23H27N3O5/c1-3-24(16-17-8-7-9-19(14-17)31-2)12-5-4-6-13-25-22(27)20-11-10-18(26(29)30)15-21(20)23(25)28/h7-11,14-15H,3-6,12-13,16H2,1-2H3
InChI_3D	1S/C23H28N3O5/c1-3-24(16-17-8-7-9-19(14-17)31-2)12-5-4-6-13-25-22(27)20-11-10-18(26(29)30)15-21(20)23(25)28/h7-11,14-15H,3-6,12-13,16H2,1-2H3,(H,29,30)
AuxInfo	1/0/N:15,16,22,18,20,19,1,3,5,4,2,23,21,7,6,17,10,11,12,8,9,13,14,25,24,26,28,29,27,30,31/E:(29,30)/CRV:26.5/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s3d7;s4d6;d5s7;s8;s9;;;s10;;s18;s18;s19;s15;s20;s13s14s21;s17s22s23;s11;s26;d13;d14;d26;s12s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:10.2831,2.9639,0;.868,.5079,0;9.7869,2.0956,0;;11.2883,2.9654,0;.868,-1.5037,0;11.2909,1.2304,0;1.736,0,0;1.736,-1.0071,0;10.2857,1.2289,0;0,-1.0058,0;11.7973,2.0986,0;2.6938,.311,0;2.6938,-1.3184,0;10.2859,-2.2352,0;13.2986,1.2349,0;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;-.8653,-1.507,0;-.8639,-2.507,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;12.7973,2.1001,0;10.0318,3.3961,0;.868,1.0079,0;9.2869,2.0949,0;-.4337,.2487,0;11.5363,3.3995,0;.8677,-2.0037,0;11.5403,.797,0;9.8529,-2.4853,0;10.7189,-1.9852,0;10.5359,-2.6682,0;12.866,.9842,0;13.7312,1.4855,0;13.5492,.8022,0;10.2188,.1128,0;9.3527,.6128,0;6.2858,-.0034,0;6.2858,-1.0034,0;5.2858,-1.0035,0;5.2858,-.0035,0;7.2858,-.0034,0;7.2858,-1.0034,0;4.2858,-1.0035,0;4.2858,-.0035,0;10.2188,-1.1192,0;9.3529,-1.6193,0;8.2858,-.0033,0;8.2858,-1.0033,0;
Duplicates	CHEMBL108369_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108369_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108369_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108369_p0_t0.sdf