CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104005_p0_t1 (4124)

Formula C₂₁H₂₄N₃O₄

MW 382.44

InChIKey VWMFXKKXPQTVJN-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 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 3.98

logP 2.5371

PSA 87.64

MR 113.026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.46289

PM7_Total_Energy_ev -4633.39628

PM7_Electronic_Energy_ev -39443.5751

PM7_Dipole_Debye 17.07796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.041

PM7_LUMO_Energy_ev -4.416

PM7_COSMO_Area_square_ang 375.57

PM7_COSMO_Volue_cubic_ang 473.4

PM7_Electron_Affinity_ev 4.416

PM7_Ionization_Energy_ev 13.041

PM7_Energy_Gap_ev 8.625

PM7_Global_Hardness_ev 4.3125

PM7_Global_Softness_ev 0.2318840579710145

PM7_Chemical_Potential_ev -8.7285

PM7_Electronigativity_ev 8.7285

PM7_Back_Donation_Energy_ev -1.078125

PM7_Electrophilicity_ev 8.833242

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

SMILES c1ccc(cc1)C[NH+](C)CCCCCN2C(=O)c3ccc(cc3C2=O)N(=O)=O

Canonical_SMILES C[N@H+](Cc1ccccc1)CCCCCN1C(=O)c2c(C1=O)cc(cc2)N(=O)=O

InChI 1/C21H23N3O4/c1-22(15-16-8-4-2-5-9-16)12-6-3-7-13-23-20(25)18-11-10-17(24(27)28)14-19(18)21(23)26/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3/p+1/fC21H24N3O4/h22H/q+1

InChI_3D 1S/C21H23N3O4/c1-22(15-16-8-4-2-5-9-16)12-6-3-7-13-23-20(25)18-11-10-17(24(27)28)14-19(18)21(23)26/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3/p+1

AuxInfo 1/1/N:15,1,17,2,3,19,18,5,6,7,4,21,20,8,16,11,12,9,10,13,14,24,22,23,25,26,27,28/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;s18;s19;s13s14s20;s12;s15s16s21;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:5.0363,-9.5139,0;4.1688,-9.0164,0;5.9038,-9.0163,0;.868,.5079,0;4.1687,-8.0112,0;5.9037,-8.0111,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;5.0362,-7.5035,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;6.0361,-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;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;5.0364,-10.0139,0;3.7362,-9.2671,0;6.3365,-9.267,0;.868,1.0079,0;3.735,-7.7626,0;6.3375,-7.7624,0;-.4337,.2487,0;.8677,-2.0037,0;6.0361,-5.0034,0;6.0361,-6.0034,0;6.5361,-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;5.536,-4.5035,0;4.536,-4.5035,0;4.5361,-5.5035,0;

Duplicates CHEMBL104005_p0_t1;CHEMBL104005_p7_t0;CHEMBL104005_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104005_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104005_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104005_p0_t1.sdf

Formula	C₂₁H₂₄N₃O₄
MW	382.44
InChIKey	VWMFXKKXPQTVJN-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	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	3.98
logP	2.5371
PSA	87.64
MR	113.026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.46289
PM7_Total_Energy_ev	-4633.39628
PM7_Electronic_Energy_ev	-39443.5751
PM7_Dipole_Debye	17.07796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.041
PM7_LUMO_Energy_ev	-4.416
PM7_COSMO_Area_square_ang	375.57
PM7_COSMO_Volue_cubic_ang	473.4
PM7_Electron_Affinity_ev	4.416
PM7_Ionization_Energy_ev	13.041
PM7_Energy_Gap_ev	8.625
PM7_Global_Hardness_ev	4.3125
PM7_Global_Softness_ev	0.2318840579710145
PM7_Chemical_Potential_ev	-8.7285
PM7_Electronigativity_ev	8.7285
PM7_Back_Donation_Energy_ev	-1.078125
PM7_Electrophilicity_ev	8.833242
OPENEYE_Name	(~{S})-benzyl-methyl-[5-(5-nitro-1,3-dioxo-isoindolin-2-yl)pentyl]ammonium
SMILES	c1ccc(cc1)C[NH+](C)CCCCCN2C(=O)c3ccc(cc3C2=O)N(=O)=O
Canonical_SMILES	C[N@H+](Cc1ccccc1)CCCCCN1C(=O)c2c(C1=O)cc(cc2)N(=O)=O
InChI	1/C21H23N3O4/c1-22(15-16-8-4-2-5-9-16)12-6-3-7-13-23-20(25)18-11-10-17(24(27)28)14-19(18)21(23)26/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3/p+1/fC21H24N3O4/h22H/q+1
InChI_3D	1S/C21H23N3O4/c1-22(15-16-8-4-2-5-9-16)12-6-3-7-13-23-20(25)18-11-10-17(24(27)28)14-19(18)21(23)26/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3/p+1
AuxInfo	1/1/N:15,1,17,2,3,19,18,5,6,7,4,21,20,8,16,11,12,9,10,13,14,24,22,23,25,26,27,28/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;s18;s19;s13s14s20;s12;s15s16s21;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:5.0363,-9.5139,0;4.1688,-9.0164,0;5.9038,-9.0163,0;.868,.5079,0;4.1687,-8.0112,0;5.9037,-8.0111,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;5.0362,-7.5035,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;6.0361,-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;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;5.0364,-10.0139,0;3.7362,-9.2671,0;6.3365,-9.267,0;.868,1.0079,0;3.735,-7.7626,0;6.3375,-7.7624,0;-.4337,.2487,0;.8677,-2.0037,0;6.0361,-5.0034,0;6.0361,-6.0034,0;6.5361,-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;5.536,-4.5035,0;4.536,-4.5035,0;4.5361,-5.5035,0;
Duplicates	CHEMBL104005_p0_t1;CHEMBL104005_p7_t0;CHEMBL104005_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104005_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104005_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104005_p0_t1.sdf