CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104251_p0_t0 (4406)

Formula C₂₁H₂₃ClN₄O₃

MW 414.89

InChIKey JJUKSUFNDXYVBQ-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 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 3.3105

PSA 76.45

MR 123.725

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.08669

PM7_Total_Energy_ev -4783.79921

PM7_Electronic_Energy_ev -38470.55139

PM7_Dipole_Debye 8.17583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -1.212

PM7_COSMO_Area_square_ang 419.9

PM7_COSMO_Volue_cubic_ang 478.59

PM7_Electron_Affinity_ev 1.212

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -5.1955

PM7_Electronigativity_ev 5.1955

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 3.388128561566462

OPENEYE_Name 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(5-nitroindolin-1-yl)ethanone

SMILES c1cc(ccc1CN2CCN(CC2)CC(=O)N3c4ccc(cc4CC3)[N+](=O)[O-])Cl

Canonical_SMILES Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1CCc2c1ccc(c2)[N](=O)O

InChI 1/C21H23ClN4O3/c22-18-3-1-16(2-4-18)14-23-9-11-24(12-10-23)15-21(27)25-8-7-17-13-19(26(28)29)5-6-20(17)25/h1-6,13H,7-12,14-15H2

InChI_3D 1S/C21H24ClN4O3/c22-18-3-1-16(2-4-18)14-23-9-11-24(12-10-23)15-21(27)25-8-7-17-13-19(26(28)29)5-6-20(17)25/h1-6,13H,7-12,14-15H2,(H,28,29)

AuxInfo 1/0/N:1,2,5,6,4,3,14,15,16,17,18,19,7,20,21,9,8,12,11,10,13,29,23,24,22,25,27,26,28/E:(1,2)(3,4)(9,10)(11,12)(28,29)/CRV:26.5/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;s14;;;s16;s17;s9;s13;s10s13s15;s16s17s20;s18s19s21;s11;s25;d13;d25;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:9.1879,4.4696,0;9.5487,2.7725,0;.868,1.5138,0;0,1.0058,0;10.1711,4.6786,0;10.5319,2.9815,0;.868,-.4978,0;1.736,-.0012,0;8.8817,3.5176,0;1.736,1.0058,0;;10.8481,3.9356,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;6.619,2.1499,0;6.2583,3.8468,0;5.6359,1.9409,0;5.2752,3.6378,0;7.9035,3.3097,0;3.981,2.4759,0;2.6938,1.3169,0;6.9254,3.1018,0;4.9591,2.6838,0;-.8653,-.5013,0;-.8639,-1.5013,0;2.3337,3.0111,0;-1.732,-.0025,0;11.8263,4.1436,0;8.8528,4.8407,0;9.3935,2.2972,0;.868,2.0138,0;-.4337,1.2545,0;10.3242,5.1546,0;10.8654,2.609,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;7.1143,2.0812,0;6.6369,1.6502,0;6.0714,4.3105,0;6.6828,4.1109,0;5.8241,1.4777,0;5.2129,1.6743,0;4.7803,3.7093,0;5.2587,4.1375,0;8.0075,2.8206,0;7.7995,3.7988,0;3.877,2.965,0;4.0849,1.9868,0;

Duplicates CHEMBL104251_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104251_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104251_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104251_p0_t0.sdf

Formula	C₂₁H₂₃ClN₄O₃
MW	414.89
InChIKey	JJUKSUFNDXYVBQ-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	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	3.3105
PSA	76.45
MR	123.725
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.08669
PM7_Total_Energy_ev	-4783.79921
PM7_Electronic_Energy_ev	-38470.55139
PM7_Dipole_Debye	8.17583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-1.212
PM7_COSMO_Area_square_ang	419.9
PM7_COSMO_Volue_cubic_ang	478.59
PM7_Electron_Affinity_ev	1.212
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-5.1955
PM7_Electronigativity_ev	5.1955
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	3.388128561566462
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(5-nitroindolin-1-yl)ethanone
SMILES	c1cc(ccc1CN2CCN(CC2)CC(=O)N3c4ccc(cc4CC3)[N+](=O)[O-])Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1CCc2c1ccc(c2)[N](=O)O
InChI	1/C21H23ClN4O3/c22-18-3-1-16(2-4-18)14-23-9-11-24(12-10-23)15-21(27)25-8-7-17-13-19(26(28)29)5-6-20(17)25/h1-6,13H,7-12,14-15H2
InChI_3D	1S/C21H24ClN4O3/c22-18-3-1-16(2-4-18)14-23-9-11-24(12-10-23)15-21(27)25-8-7-17-13-19(26(28)29)5-6-20(17)25/h1-6,13H,7-12,14-15H2,(H,28,29)
AuxInfo	1/0/N:1,2,5,6,4,3,14,15,16,17,18,19,7,20,21,9,8,12,11,10,13,29,23,24,22,25,27,26,28/E:(1,2)(3,4)(9,10)(11,12)(28,29)/CRV:26.5/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;s14;;;s16;s17;s9;s13;s10s13s15;s16s17s20;s18s19s21;s11;s25;d13;d25;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:9.1879,4.4696,0;9.5487,2.7725,0;.868,1.5138,0;0,1.0058,0;10.1711,4.6786,0;10.5319,2.9815,0;.868,-.4978,0;1.736,-.0012,0;8.8817,3.5176,0;1.736,1.0058,0;;10.8481,3.9356,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;6.619,2.1499,0;6.2583,3.8468,0;5.6359,1.9409,0;5.2752,3.6378,0;7.9035,3.3097,0;3.981,2.4759,0;2.6938,1.3169,0;6.9254,3.1018,0;4.9591,2.6838,0;-.8653,-.5013,0;-.8639,-1.5013,0;2.3337,3.0111,0;-1.732,-.0025,0;11.8263,4.1436,0;8.8528,4.8407,0;9.3935,2.2972,0;.868,2.0138,0;-.4337,1.2545,0;10.3242,5.1546,0;10.8654,2.609,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;7.1143,2.0812,0;6.6369,1.6502,0;6.0714,4.3105,0;6.6828,4.1109,0;5.8241,1.4777,0;5.2129,1.6743,0;4.7803,3.7093,0;5.2587,4.1375,0;8.0075,2.8206,0;7.7995,3.7988,0;3.877,2.965,0;4.0849,1.9868,0;
Duplicates	CHEMBL104251_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104251_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104251_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104251_p0_t0.sdf