CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189795_p7 (2531918)

Formula C₂₂H₂₅ClN₇O

MW 438.94

InChIKey FCLOIQHNUARDSR-UQKAELLJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 4.5313

PSA 98.79

MR 131.447

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 216.3421

PM7_Total_Energy_ev -4897.4099

PM7_Electronic_Energy_ev -42882.25296

PM7_Dipole_Debye 35.82554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.545

PM7_LUMO_Energy_ev -4.016

PM7_COSMO_Area_square_ang 440.21

PM7_COSMO_Volue_cubic_ang 514.95

PM7_Electron_Affinity_ev 4.016

PM7_Ionization_Energy_ev 10.545

PM7_Energy_Gap_ev 6.529

PM7_Global_Hardness_ev 3.2645

PM7_Global_Softness_ev 0.3063256241384592

PM7_Chemical_Potential_ev -7.2805

PM7_Electronigativity_ev 7.2805

PM7_Back_Donation_Energy_ev -0.816125

PM7_Electrophilicity_ev 8.118499042732424

OPENEYE_Name 2-[[5-chloro-2-(4-piperazin-4-ium-1-ylanilino)pyrimidin-4-yl]amino]-~{N}-methyl-benzamide

SMILES c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc(cc3)N4CC[NH2+]CC4)Cl

Canonical_SMILES CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc(cc1)N1CC[NH2+]CC1

InChI 1/C22H24ClN7O/c1-24-21(31)17-4-2-3-5-19(17)28-20-18(23)14-26-22(29-20)27-15-6-8-16(9-7-15)30-12-10-25-11-13-30/h2-9,14,25H,10-13H2,1H3,(H,24,31)(H2,26,27,28,29)/p+1/fC22H25ClN7O/h24-25,27-28H/q+1

InChI_3D 1S/C22H24ClN7O/c1-24-21(31)17-4-2-3-5-19(17)28-20-18(23)14-26-22(29-20)27-15-6-8-16(9-7-15)30-12-10-25-11-13-30/h2-9,14,25H,10-13H2,1H3,(H,24,31)(H2,26,27,28,29)/p+1

AuxInfo 1/1/N:22,1,2,3,6,7,8,4,5,18,19,20,21,9,12,11,10,14,13,15,17,16,31,29,25,23,28,27,24,26,30/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;s7d8;d6s10;d9;s14;;s10;;;s18;s19;;s9d16;d15s16;s18s19;s11s20s21;s13s15;s12s16;s17s22;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s25;s27;s28;s29;s25;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;1.742,4.018,0;3.477,4.013,0;2.6069,-1.5002,0;1.7391,3.0128,0;3.4741,3.0078,0;0,1.0051,0;1.7394,-3.0027,0;2.611,4.513,0;2.6052,2.5026,0;1.7334,-1.9976,0;;.8674,-.4976,0;1.7348,1.0051,0;.8748,-3.5053,0;3.4856,7.0132,0;1.7508,7.0182,0;3.4827,6.0081,0;1.7479,6.0131,0;.0132,-5.0078,0;.8674,1.5126,0;1.7348,0,0;2.6197,7.5232,0;2.6139,5.513,0;.8674,-1.4976,0;2.6023,1.5026,0;.8778,-4.5053,0;.0073,-3.0078,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;1.3101,4.2699,0;3.9104,4.2624,0;2.6083,-1.0002,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4337,1.2538,0;3.9776,6.924,0;3.6598,7.4818,0;1.5793,7.4879,0;1.2583,6.9318,0;3.6515,5.5374,0;3.9754,6.093,0;1.2557,6.1009,0;1.5764,5.5434,0;.2645,-5.4401,0;-.2381,-4.5756,0;-.4191,-5.2591,0;2.9429,7.9046,0;.4344,-1.7476,0;3.0346,1.2513,0;1.3115,-4.754,0;2.2986,7.9065,0;

Duplicates CHEMBL5189795_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189795_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189795_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189795_p7.sdf

Formula	C₂₂H₂₅ClN₇O
MW	438.94
InChIKey	FCLOIQHNUARDSR-UQKAELLJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	4.5313
PSA	98.79
MR	131.447
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	216.3421
PM7_Total_Energy_ev	-4897.4099
PM7_Electronic_Energy_ev	-42882.25296
PM7_Dipole_Debye	35.82554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.545
PM7_LUMO_Energy_ev	-4.016
PM7_COSMO_Area_square_ang	440.21
PM7_COSMO_Volue_cubic_ang	514.95
PM7_Electron_Affinity_ev	4.016
PM7_Ionization_Energy_ev	10.545
PM7_Energy_Gap_ev	6.529
PM7_Global_Hardness_ev	3.2645
PM7_Global_Softness_ev	0.3063256241384592
PM7_Chemical_Potential_ev	-7.2805
PM7_Electronigativity_ev	7.2805
PM7_Back_Donation_Energy_ev	-0.816125
PM7_Electrophilicity_ev	8.118499042732424
OPENEYE_Name	2-[[5-chloro-2-(4-piperazin-4-ium-1-ylanilino)pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc(cc3)N4CC[NH2+]CC4)Cl
Canonical_SMILES	CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc(cc1)N1CC[NH2+]CC1
InChI	1/C22H24ClN7O/c1-24-21(31)17-4-2-3-5-19(17)28-20-18(23)14-26-22(29-20)27-15-6-8-16(9-7-15)30-12-10-25-11-13-30/h2-9,14,25H,10-13H2,1H3,(H,24,31)(H2,26,27,28,29)/p+1/fC22H25ClN7O/h24-25,27-28H/q+1
InChI_3D	1S/C22H24ClN7O/c1-24-21(31)17-4-2-3-5-19(17)28-20-18(23)14-26-22(29-20)27-15-6-8-16(9-7-15)30-12-10-25-11-13-30/h2-9,14,25H,10-13H2,1H3,(H,24,31)(H2,26,27,28,29)/p+1
AuxInfo	1/1/N:22,1,2,3,6,7,8,4,5,18,19,20,21,9,12,11,10,14,13,15,17,16,31,29,25,23,28,27,24,26,30/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;s7d8;d6s10;d9;s14;;s10;;;s18;s19;;s9d16;d15s16;s18s19;s11s20s21;s13s15;s12s16;s17s22;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s25;s27;s28;s29;s25;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;1.742,4.018,0;3.477,4.013,0;2.6069,-1.5002,0;1.7391,3.0128,0;3.4741,3.0078,0;0,1.0051,0;1.7394,-3.0027,0;2.611,4.513,0;2.6052,2.5026,0;1.7334,-1.9976,0;;.8674,-.4976,0;1.7348,1.0051,0;.8748,-3.5053,0;3.4856,7.0132,0;1.7508,7.0182,0;3.4827,6.0081,0;1.7479,6.0131,0;.0132,-5.0078,0;.8674,1.5126,0;1.7348,0,0;2.6197,7.5232,0;2.6139,5.513,0;.8674,-1.4976,0;2.6023,1.5026,0;.8778,-4.5053,0;.0073,-3.0078,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;1.3101,4.2699,0;3.9104,4.2624,0;2.6083,-1.0002,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4337,1.2538,0;3.9776,6.924,0;3.6598,7.4818,0;1.5793,7.4879,0;1.2583,6.9318,0;3.6515,5.5374,0;3.9754,6.093,0;1.2557,6.1009,0;1.5764,5.5434,0;.2645,-5.4401,0;-.2381,-4.5756,0;-.4191,-5.2591,0;2.9429,7.9046,0;.4344,-1.7476,0;3.0346,1.2513,0;1.3115,-4.754,0;2.2986,7.9065,0;
Duplicates	CHEMBL5189795_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189795_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189795_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189795_p7.sdf