CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103793_p7 (3904)

Formula C₁₉H₂₃ClN₅O

MW 372.88

InChIKey NDXNZSOCHVAYFP-NAIAPHQMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 1.3546

PSA 55.46

MR 105.328

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.14968

PM7_Total_Energy_ev -4129.17899

PM7_Electronic_Energy_ev -35491.54794

PM7_Dipole_Debye 21.28355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.632

PM7_LUMO_Energy_ev -4.442

PM7_COSMO_Area_square_ang 360.54

PM7_COSMO_Volue_cubic_ang 457.68

PM7_Electron_Affinity_ev 4.442

PM7_Ionization_Energy_ev 11.632

PM7_Energy_Gap_ev 7.19

PM7_Global_Hardness_ev 3.595

PM7_Global_Softness_ev 0.27816411682892905

PM7_Chemical_Potential_ev -8.037

PM7_Electronigativity_ev 8.037

PM7_Back_Donation_Energy_ev -0.89875

PM7_Electrophilicity_ev 8.983778720445063

OPENEYE_Name 2-[[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]-methyl-amino]ethyl-dimethyl-ammonium

SMILES c1cc2c(nc1)n(c(n2)c3ccc(cc3)Cl)CC(=O)N(C)CC[NH+](C)C

Canonical_SMILES C[NH+](CCN(C(=O)Cn1c(nc2c1nccc2)c1ccc(cc1)Cl)C)C

InChI 1/C19H22ClN5O/c1-23(2)11-12-24(3)17(26)13-25-18(14-6-8-15(20)9-7-14)22-16-5-4-10-21-19(16)25/h4-10H,11-13H2,1-3H3/p+1/fC19H23ClN5O/h23H/q+1

InChI_3D 1S/C19H22ClN5O/c1-23(2)11-12-24(3)17(26)13-25-18(14-6-8-15(20)9-7-14)22-16-5-4-10-21-19(16)25/h4-10H,11-13H2,1-3H3/p+1

AuxInfo 1/1/N:15,16,14,1,4,2,3,5,6,7,19,18,17,8,10,9,13,12,11,26,20,21,24,23,22,25/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;;;s13;;s18;d7s11;s9d12;s11s12s17;s13s14s18;s15s16s19;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;6.2962,-.5034,0;1.736,-1.0071,0;3.2858,-.5036,0;3.5435,-3.9338,0;5.1908,-3.3987,0;6.3996,-6.6861,0;5.7575,-7.9461,0;3.2345,-2.9828,0;4.8306,-5.0929,0;5.1395,-6.0439,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.5216,-4.1418,0;5.4485,-6.995,0;2.8743,-4.677,0;7.2962,-.5034,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4327,-1.2564,0;5.5623,-3.7333,0;4.8192,-3.0641,0;5.5254,-3.0271,0;6.2451,-6.2105,0;6.5541,-7.1616,0;6.8751,-6.5316,0;6.233,-7.7916,0;5.282,-8.1006,0;5.912,-8.4216,0;2.759,-3.1373,0;3.71,-2.8283,0;4.355,-5.2474,0;5.3061,-4.9384,0;5.6151,-5.8895,0;4.664,-6.1984,0;4.973,-7.1495,0;

Duplicates CHEMBL103793_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103793_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103793_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103793_p7.sdf

Formula	C₁₉H₂₃ClN₅O
MW	372.88
InChIKey	NDXNZSOCHVAYFP-NAIAPHQMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	1.3546
PSA	55.46
MR	105.328
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.14968
PM7_Total_Energy_ev	-4129.17899
PM7_Electronic_Energy_ev	-35491.54794
PM7_Dipole_Debye	21.28355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.632
PM7_LUMO_Energy_ev	-4.442
PM7_COSMO_Area_square_ang	360.54
PM7_COSMO_Volue_cubic_ang	457.68
PM7_Electron_Affinity_ev	4.442
PM7_Ionization_Energy_ev	11.632
PM7_Energy_Gap_ev	7.19
PM7_Global_Hardness_ev	3.595
PM7_Global_Softness_ev	0.27816411682892905
PM7_Chemical_Potential_ev	-8.037
PM7_Electronigativity_ev	8.037
PM7_Back_Donation_Energy_ev	-0.89875
PM7_Electrophilicity_ev	8.983778720445063
OPENEYE_Name	2-[[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]-methyl-amino]ethyl-dimethyl-ammonium
SMILES	c1cc2c(nc1)n(c(n2)c3ccc(cc3)Cl)CC(=O)N(C)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCN(C(=O)Cn1c(nc2c1nccc2)c1ccc(cc1)Cl)C)C
InChI	1/C19H22ClN5O/c1-23(2)11-12-24(3)17(26)13-25-18(14-6-8-15(20)9-7-14)22-16-5-4-10-21-19(16)25/h4-10H,11-13H2,1-3H3/p+1/fC19H23ClN5O/h23H/q+1
InChI_3D	1S/C19H22ClN5O/c1-23(2)11-12-24(3)17(26)13-25-18(14-6-8-15(20)9-7-14)22-16-5-4-10-21-19(16)25/h4-10H,11-13H2,1-3H3/p+1
AuxInfo	1/1/N:15,16,14,1,4,2,3,5,6,7,19,18,17,8,10,9,13,12,11,26,20,21,24,23,22,25/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;s8;;;;;s13;;s18;d7s11;s9d12;s11s12s17;s13s14s18;s15s16s19;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:;4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;0,-1.0058,0;4.2858,-.5035,0;1.736,0,0;6.2962,-.5034,0;1.736,-1.0071,0;3.2858,-.5036,0;3.5435,-3.9338,0;5.1908,-3.3987,0;6.3996,-6.6861,0;5.7575,-7.9461,0;3.2345,-2.9828,0;4.8306,-5.0929,0;5.1395,-6.0439,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.5216,-4.1418,0;5.4485,-6.995,0;2.8743,-4.677,0;7.2962,-.5034,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4327,-1.2564,0;5.5623,-3.7333,0;4.8192,-3.0641,0;5.5254,-3.0271,0;6.2451,-6.2105,0;6.5541,-7.1616,0;6.8751,-6.5316,0;6.233,-7.7916,0;5.282,-8.1006,0;5.912,-8.4216,0;2.759,-3.1373,0;3.71,-2.8283,0;4.355,-5.2474,0;5.3061,-4.9384,0;5.6151,-5.8895,0;4.664,-6.1984,0;4.973,-7.1495,0;
Duplicates	CHEMBL103793_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103793_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103793_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103793_p7.sdf