CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198129 (2541033)

Formula C₁₆H₁₉Cl₂N₇O

MW 396.28

InChIKey AXQFWBYQYLFWQW-UQTXSIHNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 3.0678

PSA 109.06

MR 105.143

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.99573

PM7_Total_Energy_ev -4354.22505

PM7_Electronic_Energy_ev -32596.83275

PM7_Dipole_Debye 5.07959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 398.5

PM7_COSMO_Volue_cubic_ang 434.93

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -4.6455

PM7_Electronigativity_ev 4.6455

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 2.5749517062403053

OPENEYE_Name ~{N}-[(1~{S},3~{R})-1-(4-amino-1,3,5-triazin-2-yl)-3-piperidyl]-2-(3,5-dichloroanilino)acetamide

SMILES c1c(cc(cc1Cl)Cl)NCC(=O)NC2CCCN(C2)c3ncnc(n3)N

Canonical_SMILES O=C(N[C@@H]1CCCN(C1)c1ncnc(n1)N)CNc1cc(Cl)cc(c1)Cl

InChI 1/C16H19Cl2N7O/c17-10-4-11(18)6-13(5-10)20-7-14(26)23-12-2-1-3-25(8-12)16-22-9-21-15(19)24-16/h4-6,9,12,20H,1-3,7-8H2,(H,23,26)(H2,19,21,22,24)/f/h23H,19H2

InChI_3D 1S/C16H19Cl2N7O/c17-10-4-11(18)6-13(5-10)20-7-14(26)23-12-2-1-3-25(8-12)16-22-9-21-15(19)24-16/h4-6,9,12,20H,1-3,7-8H2,(H,23,26)(H2,19,21,22,24)/t12-/m1/s1

AuxInfo 1/1/N:11,12,13,3,1,2,16,14,4,6,7,15,5,10,9,8,25,26,21,22,18,17,23,19,20,24/E:(5,6)(10,11)(17,18)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1d3;d2s3;;;;;s11;s11;;s12s14;s10;d4s8;s4d9;d8s9;s8s13s14;s9;s5s16;s10s15;d10;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s21;s21;s22;s23;/rC:5.7727,-2.4277,0;7.4035,-3.0203,0;7.1014,-1.3118,0;;6.4136,-3.1953,0;6.1115,-1.4868,0;7.7524,-2.0776,0;.8675,-1.5027,0;1.735,0,0;4.1008,-4.4801,0;0,-4.0156,0;.8675,-4.5131,0;0,-3.0104,0;1.735,-3.0104,0;1.735,-4.0156,0;5.0857,-4.3074,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;2.6025,.4974,0;6.0707,-4.1347,0;3.4587,-3.7134,0;3.7578,-5.4194,0;5.4673,-.722,0;8.7371,-1.9035,0;5.2803,-2.5147,0;7.7239,-3.4041,0;7.2708,-.8413,0;-.4337,.2487,0;-.1701,-4.4858,0;-.4925,-3.9293,0;1.1885,-4.8964,0;.5465,-4.8964,0;-.4922,-3.0982,0;-.1729,-2.5412,0;1.9079,-2.5412,0;2.2272,-3.0982,0;1.9051,-4.4858,0;5.1721,-4.7998,0;4.9994,-3.8149,0;2.604,.9974,0;3.0348,.2462,0;6.3917,-4.518,0;3.6302,-3.2437,0;

Duplicates CHEMBL5198129

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198129.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198129.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198129.sdf

Formula	C₁₆H₁₉Cl₂N₇O
MW	396.28
InChIKey	AXQFWBYQYLFWQW-UQTXSIHNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	3.0678
PSA	109.06
MR	105.143
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.99573
PM7_Total_Energy_ev	-4354.22505
PM7_Electronic_Energy_ev	-32596.83275
PM7_Dipole_Debye	5.07959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	398.5
PM7_COSMO_Volue_cubic_ang	434.93
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-4.6455
PM7_Electronigativity_ev	4.6455
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	2.5749517062403053
OPENEYE_Name	~{N}-[(1~{S},3~{R})-1-(4-amino-1,3,5-triazin-2-yl)-3-piperidyl]-2-(3,5-dichloroanilino)acetamide
SMILES	c1c(cc(cc1Cl)Cl)NCC(=O)NC2CCCN(C2)c3ncnc(n3)N
Canonical_SMILES	O=C(N[C@@H]1CCCN(C1)c1ncnc(n1)N)CNc1cc(Cl)cc(c1)Cl
InChI	1/C16H19Cl2N7O/c17-10-4-11(18)6-13(5-10)20-7-14(26)23-12-2-1-3-25(8-12)16-22-9-21-15(19)24-16/h4-6,9,12,20H,1-3,7-8H2,(H,23,26)(H2,19,21,22,24)/f/h23H,19H2
InChI_3D	1S/C16H19Cl2N7O/c17-10-4-11(18)6-13(5-10)20-7-14(26)23-12-2-1-3-25(8-12)16-22-9-21-15(19)24-16/h4-6,9,12,20H,1-3,7-8H2,(H,23,26)(H2,19,21,22,24)/t12-/m1/s1
AuxInfo	1/1/N:11,12,13,3,1,2,16,14,4,6,7,15,5,10,9,8,25,26,21,22,18,17,23,19,20,24/E:(5,6)(10,11)(17,18)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1d3;d2s3;;;;;s11;s11;;s12s14;s10;d4s8;s4d9;d8s9;s8s13s14;s9;s5s16;s10s15;d10;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s21;s21;s22;s23;/rC:5.7727,-2.4277,0;7.4035,-3.0203,0;7.1014,-1.3118,0;;6.4136,-3.1953,0;6.1115,-1.4868,0;7.7524,-2.0776,0;.8675,-1.5027,0;1.735,0,0;4.1008,-4.4801,0;0,-4.0156,0;.8675,-4.5131,0;0,-3.0104,0;1.735,-3.0104,0;1.735,-4.0156,0;5.0857,-4.3074,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;2.6025,.4974,0;6.0707,-4.1347,0;3.4587,-3.7134,0;3.7578,-5.4194,0;5.4673,-.722,0;8.7371,-1.9035,0;5.2803,-2.5147,0;7.7239,-3.4041,0;7.2708,-.8413,0;-.4337,.2487,0;-.1701,-4.4858,0;-.4925,-3.9293,0;1.1885,-4.8964,0;.5465,-4.8964,0;-.4922,-3.0982,0;-.1729,-2.5412,0;1.9079,-2.5412,0;2.2272,-3.0982,0;1.9051,-4.4858,0;5.1721,-4.7998,0;4.9994,-3.8149,0;2.604,.9974,0;3.0348,.2462,0;6.3917,-4.518,0;3.6302,-3.2437,0;
Duplicates	CHEMBL5198129
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198129.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198129.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198129.sdf