CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105874_p0_t1 (6128)

Formula C₂₂H₂₄N₃O₄

MW 394.45

InChIKey WPBGBXPZNCPYQB-FPSUTDNANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

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 3.76

logP 4.1063

PSA 87.64

MR 119.339

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.01125

PM7_Total_Energy_ev -4756.32491

PM7_Electronic_Energy_ev -37741.5837

PM7_Dipole_Debye 22.77406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.809

PM7_LUMO_Energy_ev -4.029

PM7_COSMO_Area_square_ang 413.07

PM7_COSMO_Volue_cubic_ang 474.44

PM7_Electron_Affinity_ev 4.029

PM7_Ionization_Energy_ev 12.809

PM7_Energy_Gap_ev 8.78

PM7_Global_Hardness_ev 4.39

PM7_Global_Softness_ev 0.22779043280182232

PM7_Chemical_Potential_ev -8.419

PM7_Electronigativity_ev 8.419

PM7_Back_Donation_Energy_ev -1.0975

PM7_Electrophilicity_ev 8.072842938496583

OPENEYE_Name 2-[2-(1-benzylpiperidin-1-ium-4-yl)ethyl]-5-nitro-isoindoline-1,3-dione

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)CCN3C(=O)c4ccc(cc4C3=O)N(=O)=O

Canonical_SMILES O=C1c2cc(ccc2C(=O)N1CC[C@@H]1CC[N@H+](CC1)Cc1ccccc1)N(=O)=O

InChI 1/C22H23N3O4/c26-21-19-7-6-18(25(28)29)14-20(19)22(27)24(21)13-10-16-8-11-23(12-9-16)15-17-4-2-1-3-5-17/h1-7,14,16H,8-13,15H2/p+1/fC22H24N3O4/h23H/q+1

InChI_3D 1S/C22H23N3O4/c26-21-19-7-6-18(25(28)29)14-20(19)22(27)24(21)13-10-16-8-11-23(12-9-16)15-17-4-2-1-3-5-17/h1-7,14,16H,8-13,15H2/p+1

AuxInfo 1/1/N:1,2,3,5,6,7,4,15,16,21,17,18,22,8,20,19,11,12,9,10,13,14,25,23,24,26,27,28,29/E:(2,3)(4,5)(8,9)(11,12)(28,29)/F:m/E:m/CRV:25.5/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;;s15;s16;s15s16;s11;s19;s21;s13s14s22;s12;s17s18s20;d13;d14;d24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s25;/rC:13.3376,-1.7798,0;12.8427,-2.6488,0;12.8375,-.9138,0;.868,.5079,0;11.8375,-2.6518,0;11.8323,-.9168,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;11.3272,-1.7858,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;7.9742,-.1577,0;6.8603,-1.4879,0;8.7449,-.803,0;7.631,-2.1332,0;7.0358,-.5034,0;10.3272,-1.7888,0;5.2858,-.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;-.8653,-1.507,0;8.5772,-1.7941,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8639,-2.507,0;-1.732,-1.0082,0;13.8376,-1.7783,0;13.0946,-3.0807,0;13.0868,-.4804,0;.868,1.0079,0;11.59,-3.0863,0;11.5823,-.4838,0;-.4337,.2487,0;.8677,-2.0037,0;7.7229,.2746,0;8.3566,.1645,0;6.6103,-1.9209,0;6.3906,-1.3165,0;8.9936,-.3692,0;9.2156,-.9717,0;7.8797,-2.567,0;7.2477,-2.4543,0;6.948,-.0112,0;10.3287,-2.2888,0;10.3257,-1.2888,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.6635,-2.2865,0;

Duplicates CHEMBL105874_p0_t1;CHEMBL105874_p7_t0;CHEMBL105874_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105874_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105874_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105874_p0_t1.sdf

Formula	C₂₂H₂₄N₃O₄
MW	394.45
InChIKey	WPBGBXPZNCPYQB-FPSUTDNANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
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	3.76
logP	4.1063
PSA	87.64
MR	119.339
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.01125
PM7_Total_Energy_ev	-4756.32491
PM7_Electronic_Energy_ev	-37741.5837
PM7_Dipole_Debye	22.77406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.809
PM7_LUMO_Energy_ev	-4.029
PM7_COSMO_Area_square_ang	413.07
PM7_COSMO_Volue_cubic_ang	474.44
PM7_Electron_Affinity_ev	4.029
PM7_Ionization_Energy_ev	12.809
PM7_Energy_Gap_ev	8.78
PM7_Global_Hardness_ev	4.39
PM7_Global_Softness_ev	0.22779043280182232
PM7_Chemical_Potential_ev	-8.419
PM7_Electronigativity_ev	8.419
PM7_Back_Donation_Energy_ev	-1.0975
PM7_Electrophilicity_ev	8.072842938496583
OPENEYE_Name	2-[2-(1-benzylpiperidin-1-ium-4-yl)ethyl]-5-nitro-isoindoline-1,3-dione
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)CCN3C(=O)c4ccc(cc4C3=O)N(=O)=O
Canonical_SMILES	O=C1c2cc(ccc2C(=O)N1CC[C@@H]1CC[N@H+](CC1)Cc1ccccc1)N(=O)=O
InChI	1/C22H23N3O4/c26-21-19-7-6-18(25(28)29)14-20(19)22(27)24(21)13-10-16-8-11-23(12-9-16)15-17-4-2-1-3-5-17/h1-7,14,16H,8-13,15H2/p+1/fC22H24N3O4/h23H/q+1
InChI_3D	1S/C22H23N3O4/c26-21-19-7-6-18(25(28)29)14-20(19)22(27)24(21)13-10-16-8-11-23(12-9-16)15-17-4-2-1-3-5-17/h1-7,14,16H,8-13,15H2/p+1
AuxInfo	1/1/N:1,2,3,5,6,7,4,15,16,21,17,18,22,8,20,19,11,12,9,10,13,14,25,23,24,26,27,28,29/E:(2,3)(4,5)(8,9)(11,12)(28,29)/F:m/E:m/CRV:25.5/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;;s15;s16;s15s16;s11;s19;s21;s13s14s22;s12;s17s18s20;d13;d14;d24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s25;/rC:13.3376,-1.7798,0;12.8427,-2.6488,0;12.8375,-.9138,0;.868,.5079,0;11.8375,-2.6518,0;11.8323,-.9168,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;11.3272,-1.7858,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;7.9742,-.1577,0;6.8603,-1.4879,0;8.7449,-.803,0;7.631,-2.1332,0;7.0358,-.5034,0;10.3272,-1.7888,0;5.2858,-.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;-.8653,-1.507,0;8.5772,-1.7941,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8639,-2.507,0;-1.732,-1.0082,0;13.8376,-1.7783,0;13.0946,-3.0807,0;13.0868,-.4804,0;.868,1.0079,0;11.59,-3.0863,0;11.5823,-.4838,0;-.4337,.2487,0;.8677,-2.0037,0;7.7229,.2746,0;8.3566,.1645,0;6.6103,-1.9209,0;6.3906,-1.3165,0;8.9936,-.3692,0;9.2156,-.9717,0;7.8797,-2.567,0;7.2477,-2.4543,0;6.948,-.0112,0;10.3287,-2.2888,0;10.3257,-1.2888,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.6635,-2.2865,0;
Duplicates	CHEMBL105874_p0_t1;CHEMBL105874_p7_t0;CHEMBL105874_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105874_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105874_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105874_p0_t1.sdf