CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105874_p0_t0 (6127)

Formula C₂₂H₂₃N₃O₄

MW 393.44

InChIKey WPBGBXPZNCPYQB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.7835

PSA 90.28

MR 116.796

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.8015

PM7_Total_Energy_ev -4748.89741

PM7_Electronic_Energy_ev -37294.87647

PM7_Dipole_Debye 4.73536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -2.349

PM7_COSMO_Area_square_ang 412.18

PM7_COSMO_Volue_cubic_ang 471.13

PM7_Electron_Affinity_ev 2.349

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 6.493

PM7_Global_Hardness_ev 3.2465

PM7_Global_Softness_ev 0.30802402587401817

PM7_Chemical_Potential_ev -5.5955

PM7_Electronigativity_ev 5.5955

PM7_Back_Donation_Energy_ev -0.811625

PM7_Electrophilicity_ev 4.822057638995842

OPENEYE_Name 2-[2-(1-benzyl-4-piperidyl)ethyl]-5-nitro-isoindoline-1,3-dione

SMILES c1ccc(cc1)CN2CCC(CC2)CCN3C(=O)c4ccc(cc4C3=O)[N+](=O)[O-]

Canonical_SMILES O=C1c2cc(ccc2C(=O)N1CCC1CCN(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

InChI_3D 1S/C22H24N3O4/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,(H,28,29)

AuxInfo 1/0/N:1,2,3,5,6,7,4,15,16,21,17,18,22,8,20,19,11,12,9,10,13,14,24,23,25,27,28,26,29/E:(2,3)(4,5)(8,9)(11,12)(28,29)/CRV:25.5/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;;s15;s16;s15s16;s11;s19;s21;s13s14s22;s17s18s20;s12;s25;d13;d14;d25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;/rC:11.652,-4.3687,0;10.7136,-4.7145,0;11.8275,-3.3842,0;.868,.5079,0;9.9429,-4.0691,0;11.0568,-2.7389,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;10.1106,-3.0781,0;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;9.3439,-2.4361,0;5.2858,-.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;8.5772,-1.7941,0;-.8653,-1.507,0;-.8639,-2.507,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;12.0353,-4.6897,0;10.628,-5.2071,0;12.2974,-3.2134,0;.868,1.0079,0;9.4737,-4.242,0;11.1446,-2.2467,0;-.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;9.0229,-2.8194,0;9.6649,-2.0527,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;

Duplicates CHEMBL105874_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105874_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105874_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105874_p0_t0.sdf

Formula	C₂₂H₂₃N₃O₄
MW	393.44
InChIKey	WPBGBXPZNCPYQB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.7835
PSA	90.28
MR	116.796
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.8015
PM7_Total_Energy_ev	-4748.89741
PM7_Electronic_Energy_ev	-37294.87647
PM7_Dipole_Debye	4.73536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-2.349
PM7_COSMO_Area_square_ang	412.18
PM7_COSMO_Volue_cubic_ang	471.13
PM7_Electron_Affinity_ev	2.349
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	6.493
PM7_Global_Hardness_ev	3.2465
PM7_Global_Softness_ev	0.30802402587401817
PM7_Chemical_Potential_ev	-5.5955
PM7_Electronigativity_ev	5.5955
PM7_Back_Donation_Energy_ev	-0.811625
PM7_Electrophilicity_ev	4.822057638995842
OPENEYE_Name	2-[2-(1-benzyl-4-piperidyl)ethyl]-5-nitro-isoindoline-1,3-dione
SMILES	c1ccc(cc1)CN2CCC(CC2)CCN3C(=O)c4ccc(cc4C3=O)[N+](=O)[O-]
Canonical_SMILES	O=C1c2cc(ccc2C(=O)N1CCC1CCN(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
InChI_3D	1S/C22H24N3O4/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,(H,28,29)
AuxInfo	1/0/N:1,2,3,5,6,7,4,15,16,21,17,18,22,8,20,19,11,12,9,10,13,14,24,23,25,27,28,26,29/E:(2,3)(4,5)(8,9)(11,12)(28,29)/CRV:25.5/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;;s15;s16;s15s16;s11;s19;s21;s13s14s22;s17s18s20;s12;s25;d13;d14;d25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;/rC:11.652,-4.3687,0;10.7136,-4.7145,0;11.8275,-3.3842,0;.868,.5079,0;9.9429,-4.0691,0;11.0568,-2.7389,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;10.1106,-3.0781,0;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;9.3439,-2.4361,0;5.2858,-.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;8.5772,-1.7941,0;-.8653,-1.507,0;-.8639,-2.507,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;12.0353,-4.6897,0;10.628,-5.2071,0;12.2974,-3.2134,0;.868,1.0079,0;9.4737,-4.242,0;11.1446,-2.2467,0;-.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;9.0229,-2.8194,0;9.6649,-2.0527,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;
Duplicates	CHEMBL105874_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105874_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105874_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105874_p0_t0.sdf