CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105825_p0_t1 (6069)

Formula C₂₁H₂₄N₃O₄

MW 382.44

InChIKey CBLAONNKBSJWDQ-KRIFHGBQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 4

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 3.89

logP 2.5371

PSA 87.64

MR 113.026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.85177

PM7_Total_Energy_ev -4633.50033

PM7_Electronic_Energy_ev -39669.24131

PM7_Dipole_Debye 12.6103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.751

PM7_LUMO_Energy_ev -4.812

PM7_COSMO_Area_square_ang 374.08

PM7_COSMO_Volue_cubic_ang 462.48

PM7_Electron_Affinity_ev 4.812

PM7_Ionization_Energy_ev 12.751

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -8.7815

PM7_Electronigativity_ev 8.7815

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 9.713407513540748

OPENEYE_Name (~{S})-benzyl-ethyl-[4-(5-nitro-1,3-dioxo-isoindolin-2-yl)butyl]ammonium

SMILES c1ccc(cc1)C[NH+](CC)CCCCN2C(=O)c3ccc(cc3C2=O)N(=O)=O

Canonical_SMILES CC[N@H+](Cc1ccccc1)CCCCN1C(=O)c2c(C1=O)cc(cc2)N(=O)=O

InChI 1/C21H23N3O4/c1-2-22(15-16-8-4-3-5-9-16)12-6-7-13-23-20(25)18-11-10-17(24(27)28)14-19(18)21(23)26/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3/p+1/fC21H24N3O4/h22H/q+1

InChI_3D 1S/C21H23N3O4/c1-2-22(15-16-8-4-3-5-9-16)12-6-7-13-23-20(25)18-11-10-17(24(27)28)14-19(18)21(23)26/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3/p+1

AuxInfo 1/1/N:15,20,1,2,3,18,17,5,6,7,4,21,19,8,16,11,12,9,10,13,14,24,22,23,25,26,27,28/E:(4,5)(8,9)(27,28)/F:m/E:m/CRV:24.5/rA:52cCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;s11;;s17;s17;s15;s18;s13s14s19;s12;s16s20s21;d13;d14;d23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:8.286,-4.5137,0;9.1535,-4.0162,0;7.4185,-4.0163,0;.868,.5079,0;9.1534,-3.011,0;7.4184,-3.0111,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;8.2859,-2.5033,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;10.2858,-.5032,0;8.2859,-1.5033,0;5.2858,-.5035,0;6.2858,-.5034,0;4.2858,-.5035,0;9.2858,-.5033,0;7.2858,-.5034,0;3.2858,-.5036,0;-.8653,-1.507,0;8.2858,-.5033,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8639,-2.507,0;-1.732,-1.0082,0;8.2861,-5.0137,0;9.5862,-4.2668,0;6.9859,-4.2669,0;.868,1.0079,0;9.5872,-2.7622,0;6.9847,-2.7624,0;-.4337,.2487,0;.8677,-2.0037,0;10.2858,-1.0032,0;10.7858,-.5032,0;10.2858,-.0032,0;8.7859,-1.5033,0;7.7859,-1.5033,0;5.2858,-.0035,0;5.2858,-1.0035,0;6.2858,-1.0034,0;6.2858,-.0034,0;4.2858,-1.0035,0;4.2858,-.0035,0;9.2858,-.0033,0;9.2858,-1.0033,0;7.2858,-1.0034,0;7.2858,-.0034,0;8.2858,-.0033,0;

Duplicates CHEMBL105825_p0_t1;CHEMBL105825_p7_t0;CHEMBL105825_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105825_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105825_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105825_p0_t1.sdf

Formula	C₂₁H₂₄N₃O₄
MW	382.44
InChIKey	CBLAONNKBSJWDQ-KRIFHGBQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	4
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	3.89
logP	2.5371
PSA	87.64
MR	113.026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.85177
PM7_Total_Energy_ev	-4633.50033
PM7_Electronic_Energy_ev	-39669.24131
PM7_Dipole_Debye	12.6103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.751
PM7_LUMO_Energy_ev	-4.812
PM7_COSMO_Area_square_ang	374.08
PM7_COSMO_Volue_cubic_ang	462.48
PM7_Electron_Affinity_ev	4.812
PM7_Ionization_Energy_ev	12.751
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-8.7815
PM7_Electronigativity_ev	8.7815
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	9.713407513540748
OPENEYE_Name	(~{S})-benzyl-ethyl-[4-(5-nitro-1,3-dioxo-isoindolin-2-yl)butyl]ammonium
SMILES	c1ccc(cc1)C[NH+](CC)CCCCN2C(=O)c3ccc(cc3C2=O)N(=O)=O
Canonical_SMILES	CC[N@H+](Cc1ccccc1)CCCCN1C(=O)c2c(C1=O)cc(cc2)N(=O)=O
InChI	1/C21H23N3O4/c1-2-22(15-16-8-4-3-5-9-16)12-6-7-13-23-20(25)18-11-10-17(24(27)28)14-19(18)21(23)26/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3/p+1/fC21H24N3O4/h22H/q+1
InChI_3D	1S/C21H23N3O4/c1-2-22(15-16-8-4-3-5-9-16)12-6-7-13-23-20(25)18-11-10-17(24(27)28)14-19(18)21(23)26/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3/p+1
AuxInfo	1/1/N:15,20,1,2,3,18,17,5,6,7,4,21,19,8,16,11,12,9,10,13,14,24,22,23,25,26,27,28/E:(4,5)(8,9)(27,28)/F:m/E:m/CRV:24.5/rA:52cCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;s11;;s17;s17;s15;s18;s13s14s19;s12;s16s20s21;d13;d14;d23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:8.286,-4.5137,0;9.1535,-4.0162,0;7.4185,-4.0163,0;.868,.5079,0;9.1534,-3.011,0;7.4184,-3.0111,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;8.2859,-2.5033,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;10.2858,-.5032,0;8.2859,-1.5033,0;5.2858,-.5035,0;6.2858,-.5034,0;4.2858,-.5035,0;9.2858,-.5033,0;7.2858,-.5034,0;3.2858,-.5036,0;-.8653,-1.507,0;8.2858,-.5033,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8639,-2.507,0;-1.732,-1.0082,0;8.2861,-5.0137,0;9.5862,-4.2668,0;6.9859,-4.2669,0;.868,1.0079,0;9.5872,-2.7622,0;6.9847,-2.7624,0;-.4337,.2487,0;.8677,-2.0037,0;10.2858,-1.0032,0;10.7858,-.5032,0;10.2858,-.0032,0;8.7859,-1.5033,0;7.7859,-1.5033,0;5.2858,-.0035,0;5.2858,-1.0035,0;6.2858,-1.0034,0;6.2858,-.0034,0;4.2858,-1.0035,0;4.2858,-.0035,0;9.2858,-.0033,0;9.2858,-1.0033,0;7.2858,-1.0034,0;7.2858,-.0034,0;8.2858,-.0033,0;
Duplicates	CHEMBL105825_p0_t1;CHEMBL105825_p7_t0;CHEMBL105825_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105825_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105825_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105825_p0_t1.sdf