CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189659_p7 (103839)

Formula C₂₂H₂₁ClN₇O

MW 434.91

InChIKey FDTXHWQFIXYHCL-XLDLJEDINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.8057

PSA 93.41

MR 123.374

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 260.25549

PM7_Total_Energy_ev -4842.22238

PM7_Electronic_Energy_ev -42682.97646

PM7_Dipole_Debye 23.60488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.31

PM7_LUMO_Energy_ev -3.594

PM7_COSMO_Area_square_ang 406.47

PM7_COSMO_Volue_cubic_ang 490.63

PM7_Electron_Affinity_ev 3.594

PM7_Ionization_Energy_ev 11.31

PM7_Energy_Gap_ev 7.716

PM7_Global_Hardness_ev 3.858

PM7_Global_Softness_ev 0.2592016588906169

PM7_Chemical_Potential_ev -7.452

PM7_Electronigativity_ev 7.452

PM7_Back_Donation_Energy_ev -0.9645

PM7_Electrophilicity_ev 7.19703265940902

OPENEYE_Name ~{N}-(3-chloro-2-pyridyl)-~{N}-[(3~{R})-piperidin-1-ium-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide

SMILES c1cc2c(nc1)n(nn2)c3ccc(cc3)C(=O)N(c4c(cccn4)Cl)C5CCC[NH2+]C5

Canonical_SMILES O=C(N(c1ncccc1Cl)[C@@H]1CCC[NH2+]C1)c1ccc(cc1)n1nnc2c1nccc2

InChI 1/C22H20ClN7O/c23-18-5-2-12-25-20(18)29(17-4-1-11-24-14-17)22(31)15-7-9-16(10-8-15)30-21-19(27-28-30)6-3-13-26-21/h2-3,5-10,12-13,17,24H,1,4,11,14H2/p+1/fC22H21ClN7O/h24H/q+1

InChI_3D 1S/C22H20ClN7O/c23-18-5-2-12-25-20(18)29(17-4-1-11-24-14-17)22(31)15-7-9-16(10-8-15)30-21-19(27-28-30)6-3-13-26-21/h2-3,5-10,12-13,17,24H,1,4,11,14H2/p+1/t17-/m1/s1

AuxInfo 1/1/N:18,2,1,19,8,5,3,4,6,7,20,10,9,21,11,13,22,14,12,16,15,17,31,28,24,23,25,26,29,27,30/E:(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOClHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;s1;s2;s3d4;s5;s6d7;s8;d12;d14;s11;;s18;s18;;s19s21;d9s15;d10s16;s12;d25;s13s15s26;s20s21;s16s17s22;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s28;s28;/rC:;7.1603,-3.8267,0;2.6452,-3.9764,0;4.2953,-3.4403,0;.868,.5079,0;2.3346,-3.0204,0;3.9847,-2.4843,0;7.4638,-4.7796,0;0,-1.0058,0;6.1777,-3.6147,0;3.6239,-4.1815,0;1.736,0,0;3.0028,-2.2695,0;6.7945,-5.5227,0;1.736,-1.0071,0;5.8119,-5.3107,0;4.1646,-5.8459,0;5.9265,-9.4361,0;6.2976,-8.5075,0;4.9312,-9.5769,0;4.6882,-7.859,0;5.6835,-7.7182,0;.868,-1.5037,0;5.4985,-4.3557,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;4.307,-8.7891,0;5.1428,-6.0538,0;3.4955,-6.589,0;7.1021,-6.4742,0;-.4337,.2487,0;7.4966,-3.4566,0;2.3111,-4.3484,0;4.7842,-3.545,0;.868,1.0079,0;1.8452,-2.9178,0;4.3204,-2.1137,0;7.9525,-4.885,0;-.4327,-1.2564,0;6.0261,-3.1383,0;6.4159,-9.5387,0;5.91,-9.9358,0;6.6322,-8.1359,0;6.7221,-8.7716,0;5.0871,-10.052,0;4.4909,-9.8138,0;4.1994,-7.7536,0;4.7061,-7.3594,0;6.1252,-7.4839,0;3.9735,-9.1616,0;3.8833,-8.5237,0;

Duplicates ChEBI189659_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189659_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189659_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189659_p7.sdf

Formula	C₂₂H₂₁ClN₇O
MW	434.91
InChIKey	FDTXHWQFIXYHCL-XLDLJEDINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.8057
PSA	93.41
MR	123.374
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	260.25549
PM7_Total_Energy_ev	-4842.22238
PM7_Electronic_Energy_ev	-42682.97646
PM7_Dipole_Debye	23.60488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.31
PM7_LUMO_Energy_ev	-3.594
PM7_COSMO_Area_square_ang	406.47
PM7_COSMO_Volue_cubic_ang	490.63
PM7_Electron_Affinity_ev	3.594
PM7_Ionization_Energy_ev	11.31
PM7_Energy_Gap_ev	7.716
PM7_Global_Hardness_ev	3.858
PM7_Global_Softness_ev	0.2592016588906169
PM7_Chemical_Potential_ev	-7.452
PM7_Electronigativity_ev	7.452
PM7_Back_Donation_Energy_ev	-0.9645
PM7_Electrophilicity_ev	7.19703265940902
OPENEYE_Name	~{N}-(3-chloro-2-pyridyl)-~{N}-[(3~{R})-piperidin-1-ium-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
SMILES	c1cc2c(nc1)n(nn2)c3ccc(cc3)C(=O)N(c4c(cccn4)Cl)C5CCC[NH2+]C5
Canonical_SMILES	O=C(N(c1ncccc1Cl)[C@@H]1CCC[NH2+]C1)c1ccc(cc1)n1nnc2c1nccc2
InChI	1/C22H20ClN7O/c23-18-5-2-12-25-20(18)29(17-4-1-11-24-14-17)22(31)15-7-9-16(10-8-15)30-21-19(27-28-30)6-3-13-26-21/h2-3,5-10,12-13,17,24H,1,4,11,14H2/p+1/fC22H21ClN7O/h24H/q+1
InChI_3D	1S/C22H20ClN7O/c23-18-5-2-12-25-20(18)29(17-4-1-11-24-14-17)22(31)15-7-9-16(10-8-15)30-21-19(27-28-30)6-3-13-26-21/h2-3,5-10,12-13,17,24H,1,4,11,14H2/p+1/t17-/m1/s1
AuxInfo	1/1/N:18,2,1,19,8,5,3,4,6,7,20,10,9,21,11,13,22,14,12,16,15,17,31,28,24,23,25,26,29,27,30/E:(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOClHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;s1;s2;s3d4;s5;s6d7;s8;d12;d14;s11;;s18;s18;;s19s21;d9s15;d10s16;s12;d25;s13s15s26;s20s21;s16s17s22;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s28;s28;/rC:;7.1603,-3.8267,0;2.6452,-3.9764,0;4.2953,-3.4403,0;.868,.5079,0;2.3346,-3.0204,0;3.9847,-2.4843,0;7.4638,-4.7796,0;0,-1.0058,0;6.1777,-3.6147,0;3.6239,-4.1815,0;1.736,0,0;3.0028,-2.2695,0;6.7945,-5.5227,0;1.736,-1.0071,0;5.8119,-5.3107,0;4.1646,-5.8459,0;5.9265,-9.4361,0;6.2976,-8.5075,0;4.9312,-9.5769,0;4.6882,-7.859,0;5.6835,-7.7182,0;.868,-1.5037,0;5.4985,-4.3557,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;4.307,-8.7891,0;5.1428,-6.0538,0;3.4955,-6.589,0;7.1021,-6.4742,0;-.4337,.2487,0;7.4966,-3.4566,0;2.3111,-4.3484,0;4.7842,-3.545,0;.868,1.0079,0;1.8452,-2.9178,0;4.3204,-2.1137,0;7.9525,-4.885,0;-.4327,-1.2564,0;6.0261,-3.1383,0;6.4159,-9.5387,0;5.91,-9.9358,0;6.6322,-8.1359,0;6.7221,-8.7716,0;5.0871,-10.052,0;4.4909,-9.8138,0;4.1994,-7.7536,0;4.7061,-7.3594,0;6.1252,-7.4839,0;3.9735,-9.1616,0;3.8833,-8.5237,0;
Duplicates	ChEBI189659_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189659_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189659_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189659_p7.sdf