CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189203_p7 (2531259)

Formula C₂₅H₂₉ClN₉

MW 491.02

InChIKey YSSQGRCQGILIQP-SLKZBZCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 4.3961

PSA 88.23

MR 147.879

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 293.02439

PM7_Total_Energy_ev -5396.19883

PM7_Electronic_Energy_ev -50641.8788

PM7_Dipole_Debye 19.99661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.257

PM7_LUMO_Energy_ev -3.647

PM7_COSMO_Area_square_ang 494.68

PM7_COSMO_Volue_cubic_ang 584.97

PM7_Electron_Affinity_ev 3.647

PM7_Ionization_Energy_ev 10.257

PM7_Energy_Gap_ev 6.61

PM7_Global_Hardness_ev 3.305

PM7_Global_Softness_ev 0.30257186081694404

PM7_Chemical_Potential_ev -6.952

PM7_Electronigativity_ev 6.952

PM7_Back_Donation_Energy_ev -0.82625

PM7_Electrophilicity_ev 7.311695007564296

OPENEYE_Name 5-chloro-~{N}2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]phenyl]-~{N}4-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrimidine-2,4-diamine

SMILES c1ccc(c(c1)c2ncn(n2)C)Nc3c(cnc(n3)Nc4ccc(cc4)C[NH+]5CCN(CC5)C)Cl

Canonical_SMILES CN1CC[NH+](CC1)Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1c1ncn(n1)C)Cl

InChI 1/C25H28ClN9/c1-33-11-13-35(14-12-33)16-18-7-9-19(10-8-18)29-25-27-15-21(26)24(31-25)30-22-6-4-3-5-20(22)23-28-17-34(2)32-23/h3-10,15,17H,11-14,16H2,1-2H3,(H2,27,29,30,31)/p+1/fC25H29ClN9/h29-30,35H/q+1

InChI_3D 1S/C25H28ClN9/c1-33-11-13-35(14-12-33)16-18-7-9-19(10-8-18)29-25-27-15-21(26)24(31-25)30-22-6-4-3-5-20(22)23-28-17-34(2)32-23/h3-10,15,17H,11-14,16H2,1-2H3,(H2,27,29,30,31)/p+1

AuxInfo 1/1/N:24,23,1,2,3,6,4,5,7,8,19,20,21,22,9,25,10,12,13,11,15,14,17,16,18,35,26,27,34,33,28,29,31,30,32/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;d3;s4d5;s7d8;d6s11;d9;s15;s11;;;;s19;s20;;;s12;s9d18;d10s17;d16s18;d17;s10s23s29;s19s20s24;s21s22s25;s14s16;s13s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s33;s34;s32;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;2.3926,4.3911,0;4.1276,4.3861,0;2.6069,-1.5002,0;2.3897,3.3859,0;4.1247,3.3809,0;0,1.0051,0;-.2035,-4.7111,0;1.7394,-3.0027,0;3.2616,4.8861,0;3.2558,2.8757,0;1.7334,-1.9976,0;;.8674,-.4976,0;.8748,-3.5053,0;1.7348,1.0051,0;1.6333,8.2388,0;2.9634,9.3527,0;2.2787,7.4683,0;3.6087,8.5821,0;-1.7054,-3.7497,0;1.3368,9.9439,0;3.2645,5.8861,0;.8674,1.5126,0;.7743,-4.5017,0;1.7348,0,0;-.0409,-3.0995,0;-.7103,-3.8486,0;1.9789,9.1772,0;3.2695,7.6361,0;.8674,-1.4976,0;3.2529,1.8757,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;1.9607,4.643,0;4.561,4.6355,0;2.6083,-1.0002,0;1.9553,3.1385,0;4.5577,3.1309,0;-.4337,1.2538,0;-.4048,-5.1688,0;1.201,8.49,0;1.3112,7.8564,0;3.3964,9.6026,0;2.7919,9.8224,0;1.8449,7.2195,0;2.4474,6.9976,0;4.0424,8.3333,0;3.9297,8.9654,0;-1.6559,-3.2522,0;-1.7548,-4.2473,0;-2.2029,-3.7003,0;.9535,9.6229,0;1.7201,10.2649,0;1.0158,10.3272,0;3.7645,5.8847,0;2.7645,5.8875,0;.4344,-1.7476,0;3.6852,1.6245,0;3.762,7.5497,0;

Duplicates CHEMBL5189203_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189203_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189203_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189203_p7.sdf

Formula	C₂₅H₂₉ClN₉
MW	491.02
InChIKey	YSSQGRCQGILIQP-SLKZBZCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	4.3961
PSA	88.23
MR	147.879
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	293.02439
PM7_Total_Energy_ev	-5396.19883
PM7_Electronic_Energy_ev	-50641.8788
PM7_Dipole_Debye	19.99661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.257
PM7_LUMO_Energy_ev	-3.647
PM7_COSMO_Area_square_ang	494.68
PM7_COSMO_Volue_cubic_ang	584.97
PM7_Electron_Affinity_ev	3.647
PM7_Ionization_Energy_ev	10.257
PM7_Energy_Gap_ev	6.61
PM7_Global_Hardness_ev	3.305
PM7_Global_Softness_ev	0.30257186081694404
PM7_Chemical_Potential_ev	-6.952
PM7_Electronigativity_ev	6.952
PM7_Back_Donation_Energy_ev	-0.82625
PM7_Electrophilicity_ev	7.311695007564296
OPENEYE_Name	5-chloro-~{N}2-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]phenyl]-~{N}4-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)c2ncn(n2)C)Nc3c(cnc(n3)Nc4ccc(cc4)C[NH+]5CCN(CC5)C)Cl
Canonical_SMILES	CN1CC[NH+](CC1)Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1c1ncn(n1)C)Cl
InChI	1/C25H28ClN9/c1-33-11-13-35(14-12-33)16-18-7-9-19(10-8-18)29-25-27-15-21(26)24(31-25)30-22-6-4-3-5-20(22)23-28-17-34(2)32-23/h3-10,15,17H,11-14,16H2,1-2H3,(H2,27,29,30,31)/p+1/fC25H29ClN9/h29-30,35H/q+1
InChI_3D	1S/C25H28ClN9/c1-33-11-13-35(14-12-33)16-18-7-9-19(10-8-18)29-25-27-15-21(26)24(31-25)30-22-6-4-3-5-20(22)23-28-17-34(2)32-23/h3-10,15,17H,11-14,16H2,1-2H3,(H2,27,29,30,31)/p+1
AuxInfo	1/1/N:24,23,1,2,3,6,4,5,7,8,19,20,21,22,9,25,10,12,13,11,15,14,17,16,18,35,26,27,34,33,28,29,31,30,32/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;d3;s4d5;s7d8;d6s11;d9;s15;s11;;;;s19;s20;;;s12;s9d18;d10s17;d16s18;d17;s10s23s29;s19s20s24;s21s22s25;s14s16;s13s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s33;s34;s32;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;2.3926,4.3911,0;4.1276,4.3861,0;2.6069,-1.5002,0;2.3897,3.3859,0;4.1247,3.3809,0;0,1.0051,0;-.2035,-4.7111,0;1.7394,-3.0027,0;3.2616,4.8861,0;3.2558,2.8757,0;1.7334,-1.9976,0;;.8674,-.4976,0;.8748,-3.5053,0;1.7348,1.0051,0;1.6333,8.2388,0;2.9634,9.3527,0;2.2787,7.4683,0;3.6087,8.5821,0;-1.7054,-3.7497,0;1.3368,9.9439,0;3.2645,5.8861,0;.8674,1.5126,0;.7743,-4.5017,0;1.7348,0,0;-.0409,-3.0995,0;-.7103,-3.8486,0;1.9789,9.1772,0;3.2695,7.6361,0;.8674,-1.4976,0;3.2529,1.8757,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;1.9607,4.643,0;4.561,4.6355,0;2.6083,-1.0002,0;1.9553,3.1385,0;4.5577,3.1309,0;-.4337,1.2538,0;-.4048,-5.1688,0;1.201,8.49,0;1.3112,7.8564,0;3.3964,9.6026,0;2.7919,9.8224,0;1.8449,7.2195,0;2.4474,6.9976,0;4.0424,8.3333,0;3.9297,8.9654,0;-1.6559,-3.2522,0;-1.7548,-4.2473,0;-2.2029,-3.7003,0;.9535,9.6229,0;1.7201,10.2649,0;1.0158,10.3272,0;3.7645,5.8847,0;2.7645,5.8875,0;.4344,-1.7476,0;3.6852,1.6245,0;3.762,7.5497,0;
Duplicates	CHEMBL5189203_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189203_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189203_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189203_p7.sdf