CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104251_p0_t1 (4407)

Formula C₂₁H₂₄ClN₄O₃

MW 415.9

InChIKey JJUKSUFNDXYVBQ-RTQQTLIKNA-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 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.6333

PSA 73.81

MR 126.268

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.49644

PM7_Total_Energy_ev -4790.94734

PM7_Electronic_Energy_ev -38338.78533

PM7_Dipole_Debye 12.79985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.811

PM7_LUMO_Energy_ev -4.136

PM7_COSMO_Area_square_ang 424.79

PM7_COSMO_Volue_cubic_ang 481.93

PM7_Electron_Affinity_ev 4.136

PM7_Ionization_Energy_ev 11.811

PM7_Energy_Gap_ev 7.675

PM7_Global_Hardness_ev 3.8375

PM7_Global_Softness_ev 0.26058631921824105

PM7_Chemical_Potential_ev -7.9735

PM7_Electronigativity_ev 7.9735

PM7_Back_Donation_Energy_ev -0.959375

PM7_Electrophilicity_ev 8.283609413680782

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

SMILES c1cc(ccc1CN2CC[NH+](CC2)CC(=O)N3c4ccc(cc4CC3)N(=O)=O)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CC[NH+](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/p+1/fC21H24ClN4O3/h24H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:1,2,5,6,4,3,14,15,16,17,18,19,7,20,21,9,8,12,11,10,13,29,23,25,22,24,26,27,28/E:(1,2)(3,4)(9,10)(11,12)(28,29)/F:m/E:m/CRV:26.5/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;s14;;;s16;s17;s9;s13;s10s13s15;s16s17s20;s11;s18s19s21;d13;d24;d24;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:10.0774,1.4811,0;9.26,-.0493,0;.868,1.5138,0;0,1.0058,0;10.9641,1.0075,0;10.1466,-.5229,0;.868,-.4978,0;1.736,-.0012,0;9.2299,.9503,0;1.736,1.0058,0;;11.0032,.0031,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;6.6182,1.362,0;7.4356,2.8922,0;5.7317,1.8355,0;6.549,3.3657,0;8.3478,1.4215,0;3.981,2.4759,0;2.6938,1.3169,0;7.4658,1.8926,0;-.8653,-.5013,0;5.6927,2.8398,0;2.3337,3.0111,0;-.8639,-1.5013,0;-1.732,-.0025,0;11.8852,-.4681,0;10.0602,1.9808,0;8.8351,-.3128,0;.868,2.0138,0;-.4337,1.2545,0;11.3878,1.2729,0;10.1616,-1.0227,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;6.9527,.9904,0;6.31,.9683,0;7.5914,3.3672,0;7.9304,2.8207,0;5.5772,1.36,0;5.2364,1.9042,0;6.2166,3.7392,0;6.8584,3.7585,0;8.1123,.9804,0;8.5834,1.8625,0;3.877,2.965,0;4.0849,1.9868,0;5.5072,3.3041,0;

Duplicates CHEMBL104251_p0_t1;CHEMBL104251_p7_t0;CHEMBL104251_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104251_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104251_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104251_p0_t1.sdf

Formula	C₂₁H₂₄ClN₄O₃
MW	415.9
InChIKey	JJUKSUFNDXYVBQ-RTQQTLIKNA-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	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.6333
PSA	73.81
MR	126.268
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.49644
PM7_Total_Energy_ev	-4790.94734
PM7_Electronic_Energy_ev	-38338.78533
PM7_Dipole_Debye	12.79985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.811
PM7_LUMO_Energy_ev	-4.136
PM7_COSMO_Area_square_ang	424.79
PM7_COSMO_Volue_cubic_ang	481.93
PM7_Electron_Affinity_ev	4.136
PM7_Ionization_Energy_ev	11.811
PM7_Energy_Gap_ev	7.675
PM7_Global_Hardness_ev	3.8375
PM7_Global_Softness_ev	0.26058631921824105
PM7_Chemical_Potential_ev	-7.9735
PM7_Electronigativity_ev	7.9735
PM7_Back_Donation_Energy_ev	-0.959375
PM7_Electrophilicity_ev	8.283609413680782
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]-1-(5-nitroindolin-1-yl)ethanone
SMILES	c1cc(ccc1CN2CC[NH+](CC2)CC(=O)N3c4ccc(cc4CC3)N(=O)=O)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CC[NH+](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/p+1/fC21H24ClN4O3/h24H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:1,2,5,6,4,3,14,15,16,17,18,19,7,20,21,9,8,12,11,10,13,29,23,25,22,24,26,27,28/E:(1,2)(3,4)(9,10)(11,12)(28,29)/F:m/E:m/CRV:26.5/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;s14;;;s16;s17;s9;s13;s10s13s15;s16s17s20;s11;s18s19s21;d13;d24;d24;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:10.0774,1.4811,0;9.26,-.0493,0;.868,1.5138,0;0,1.0058,0;10.9641,1.0075,0;10.1466,-.5229,0;.868,-.4978,0;1.736,-.0012,0;9.2299,.9503,0;1.736,1.0058,0;;11.0032,.0031,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;6.6182,1.362,0;7.4356,2.8922,0;5.7317,1.8355,0;6.549,3.3657,0;8.3478,1.4215,0;3.981,2.4759,0;2.6938,1.3169,0;7.4658,1.8926,0;-.8653,-.5013,0;5.6927,2.8398,0;2.3337,3.0111,0;-.8639,-1.5013,0;-1.732,-.0025,0;11.8852,-.4681,0;10.0602,1.9808,0;8.8351,-.3128,0;.868,2.0138,0;-.4337,1.2545,0;11.3878,1.2729,0;10.1616,-1.0227,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;6.9527,.9904,0;6.31,.9683,0;7.5914,3.3672,0;7.9304,2.8207,0;5.5772,1.36,0;5.2364,1.9042,0;6.2166,3.7392,0;6.8584,3.7585,0;8.1123,.9804,0;8.5834,1.8625,0;3.877,2.965,0;4.0849,1.9868,0;5.5072,3.3041,0;
Duplicates	CHEMBL104251_p0_t1;CHEMBL104251_p7_t0;CHEMBL104251_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104251_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104251_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104251_p0_t1.sdf