CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187223_p7 (2529121)

Formula C₂₄H₂₇ClN₉O

MW 492.99

InChIKey ZQEUZZVQJKJJDG-ISIMGGGONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.5788

PSA 107.11

MR 140.389

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 275.47818

PM7_Total_Energy_ev -5540.7454

PM7_Electronic_Energy_ev -50998.31319

PM7_Dipole_Debye 40.21165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.351

PM7_LUMO_Energy_ev -4.117

PM7_COSMO_Area_square_ang 490.34

PM7_COSMO_Volue_cubic_ang 576.56

PM7_Electron_Affinity_ev 4.117

PM7_Ionization_Energy_ev 10.351

PM7_Energy_Gap_ev 6.234

PM7_Global_Hardness_ev 3.117

PM7_Global_Softness_ev 0.3208213025344883

PM7_Chemical_Potential_ev -7.234

PM7_Electronigativity_ev 7.234

PM7_Back_Donation_Energy_ev -0.77925

PM7_Electrophilicity_ev 8.394410651267243

OPENEYE_Name 5-chloro-~{N}2-[4-(1-methylpiperidin-1-ium-4-yl)oxyphenyl]-~{N}4-[2-(1-methyltetrazol-5-yl)phenyl]pyrimidine-2,4-diamine

SMILES c1ccc(c(c1)c2nnnn2C)Nc3c(cnc(n3)Nc4ccc(cc4)OC5CC[NH+](CC5)C)Cl

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)Oc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1c1nnnn1C)Cl

InChI 1/C24H26ClN9O/c1-33-13-11-18(12-14-33)35-17-9-7-16(8-10-17)27-24-26-15-20(25)22(29-24)28-21-6-4-3-5-19(21)23-30-31-32-34(23)2/h3-10,15,18H,11-14H2,1-2H3,(H2,26,27,28,29)/p+1/fC24H27ClN9O/h27-28,33H/q+1

InChI_3D 1S/C24H26ClN9O/c1-33-13-11-18(12-14-33)35-17-9-7-16(8-10-17)27-24-26-15-20(25)22(29-24)28-21-6-4-3-5-19(21)23-30-31-32-34(23)2/h3-10,15,18H,11-14H2,1-2H3,(H2,26,27,28,29)/p+1

AuxInfo 1/1/N:24,23,1,2,3,4,5,6,7,8,18,19,20,21,9,11,13,22,10,14,12,15,16,17,35,25,33,32,26,27,28,29,31,30,34/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;s5d6;d4s10;s7d8;d9;s14;s10;;;;s18;s19;s18s19;;;s9d17;d15s17;d16;s27;d28;s16s23s29;s20s21s24;s12s15;s11s17;s13s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s32;s33;s31;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;2.6069,-1.5002,0;3.4741,2.9976,0;1.7391,3.0026,0;3.477,4.0028,0;1.742,4.0078,0;0,1.0051,0;1.7394,-3.0027,0;2.6052,2.5026,0;1.7334,-1.9976,0;2.611,4.513,0;;.8674,-.4976,0;.8748,-3.5053,0;1.7348,1.0051,0;5.1179,6.5506,0;3.4898,7.1503,0;5.4654,7.4938,0;3.8373,8.0935,0;4.1319,6.3836,0;1.5221,-5.167,0;6.3474,9.1362,0;.8674,1.5126,0;1.7348,0,0;-.0387,-3.0984,0;-.707,-3.8443,0;-.206,-4.7117,0;.7762,-4.5009,0;4.8268,8.2701,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6139,5.513,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;2.6083,-1.0002,0;3.906,2.7457,0;1.3057,2.7532,0;3.9115,4.2502,0;1.309,4.2578,0;-.4337,1.2538,0;5.115,6.0506,0;5.6099,6.4614,0;3.0576,7.4015,0;3.1677,6.7679,0;5.8969,7.2413,0;5.7897,7.8743,0;3.8372,8.5935,0;3.345,8.1813,0;4.3007,5.9129,0;1.8552,-4.7941,0;1.189,-5.5399,0;1.895,-5.5,0;6.5949,8.7018,0;6.0999,9.5707,0;6.7819,9.3837,0;.4344,-1.7476,0;3.0346,1.2513,0;4.6567,8.7403,0;

Duplicates CHEMBL5187223_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187223_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187223_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187223_p7.sdf

Formula	C₂₄H₂₇ClN₉O
MW	492.99
InChIKey	ZQEUZZVQJKJJDG-ISIMGGGONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.5788
PSA	107.11
MR	140.389
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	275.47818
PM7_Total_Energy_ev	-5540.7454
PM7_Electronic_Energy_ev	-50998.31319
PM7_Dipole_Debye	40.21165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.351
PM7_LUMO_Energy_ev	-4.117
PM7_COSMO_Area_square_ang	490.34
PM7_COSMO_Volue_cubic_ang	576.56
PM7_Electron_Affinity_ev	4.117
PM7_Ionization_Energy_ev	10.351
PM7_Energy_Gap_ev	6.234
PM7_Global_Hardness_ev	3.117
PM7_Global_Softness_ev	0.3208213025344883
PM7_Chemical_Potential_ev	-7.234
PM7_Electronigativity_ev	7.234
PM7_Back_Donation_Energy_ev	-0.77925
PM7_Electrophilicity_ev	8.394410651267243
OPENEYE_Name	5-chloro-~{N}2-[4-(1-methylpiperidin-1-ium-4-yl)oxyphenyl]-~{N}4-[2-(1-methyltetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)c2nnnn2C)Nc3c(cnc(n3)Nc4ccc(cc4)OC5CC[NH+](CC5)C)Cl
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)Oc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1c1nnnn1C)Cl
InChI	1/C24H26ClN9O/c1-33-13-11-18(12-14-33)35-17-9-7-16(8-10-17)27-24-26-15-20(25)22(29-24)28-21-6-4-3-5-19(21)23-30-31-32-34(23)2/h3-10,15,18H,11-14H2,1-2H3,(H2,26,27,28,29)/p+1/fC24H27ClN9O/h27-28,33H/q+1
InChI_3D	1S/C24H26ClN9O/c1-33-13-11-18(12-14-33)35-17-9-7-16(8-10-17)27-24-26-15-20(25)22(29-24)28-21-6-4-3-5-19(21)23-30-31-32-34(23)2/h3-10,15,18H,11-14H2,1-2H3,(H2,26,27,28,29)/p+1
AuxInfo	1/1/N:24,23,1,2,3,4,5,6,7,8,18,19,20,21,9,11,13,22,10,14,12,15,16,17,35,25,33,32,26,27,28,29,31,30,34/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;s5d6;d4s10;s7d8;d9;s14;s10;;;;s18;s19;s18s19;;;s9d17;d15s17;d16;s27;d28;s16s23s29;s20s21s24;s12s15;s11s17;s13s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s32;s33;s31;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;2.6069,-1.5002,0;3.4741,2.9976,0;1.7391,3.0026,0;3.477,4.0028,0;1.742,4.0078,0;0,1.0051,0;1.7394,-3.0027,0;2.6052,2.5026,0;1.7334,-1.9976,0;2.611,4.513,0;;.8674,-.4976,0;.8748,-3.5053,0;1.7348,1.0051,0;5.1179,6.5506,0;3.4898,7.1503,0;5.4654,7.4938,0;3.8373,8.0935,0;4.1319,6.3836,0;1.5221,-5.167,0;6.3474,9.1362,0;.8674,1.5126,0;1.7348,0,0;-.0387,-3.0984,0;-.707,-3.8443,0;-.206,-4.7117,0;.7762,-4.5009,0;4.8268,8.2701,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6139,5.513,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;2.6083,-1.0002,0;3.906,2.7457,0;1.3057,2.7532,0;3.9115,4.2502,0;1.309,4.2578,0;-.4337,1.2538,0;5.115,6.0506,0;5.6099,6.4614,0;3.0576,7.4015,0;3.1677,6.7679,0;5.8969,7.2413,0;5.7897,7.8743,0;3.8372,8.5935,0;3.345,8.1813,0;4.3007,5.9129,0;1.8552,-4.7941,0;1.189,-5.5399,0;1.895,-5.5,0;6.5949,8.7018,0;6.0999,9.5707,0;6.7819,9.3837,0;.4344,-1.7476,0;3.0346,1.2513,0;4.6567,8.7403,0;
Duplicates	CHEMBL5187223_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187223_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187223_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187223_p7.sdf