CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197688_s0_p7 (2540589)

Formula C₂₃H₂₄ClF₂N₆O

MW 473.94

InChIKey WBRGDQWSHDHHER-CRHQFJEBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 5.3256

PSA 95.55

MR 128.084

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.26134

PM7_Total_Energy_ev -5752.90064

PM7_Electronic_Energy_ev -50147.90041

PM7_Dipole_Debye 20.5503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.817

PM7_LUMO_Energy_ev -3.599

PM7_COSMO_Area_square_ang 439.4

PM7_COSMO_Volue_cubic_ang 540.66

PM7_Electron_Affinity_ev 3.599

PM7_Ionization_Energy_ev 10.817

PM7_Energy_Gap_ev 7.218

PM7_Global_Hardness_ev 3.609

PM7_Global_Softness_ev 0.2770850651149903

PM7_Chemical_Potential_ev -7.208

PM7_Electronigativity_ev 7.208

PM7_Back_Donation_Energy_ev -0.90225

PM7_Electrophilicity_ev 7.198013854253256

OPENEYE_Name 3-[[5-chloro-4-[(2,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-~{N}-[(3~{S})-piperidin-1-ium-3-yl]benzamide

SMILES c1cc(cc(c1)Nc2ncc(c(n2)NCc3cc(ccc3F)F)Cl)C(=O)NC4CCC[NH2+]C4

Canonical_SMILES Fc1ccc(c(c1)CNc1nc(ncc1Cl)Nc1cccc(c1)C(=O)N[C@H]1CCC[NH2+]C1)F

InChI 1/C23H23ClF2N6O/c24-19-13-29-23(32-21(19)28-11-15-9-16(25)6-7-20(15)26)31-17-4-1-3-14(10-17)22(33)30-18-5-2-8-27-12-18/h1,3-4,6-7,9-10,13,18,27H,2,5,8,11-12H2,(H,30,33)(H2,28,29,31,32)/p+1/fC23H24ClF2N6O/h27-28,30-31H/q+1

InChI_3D 1S/C23H23ClF2N6O/c24-19-13-29-23(32-21(19)28-11-15-9-16(25)6-7-20(15)26)31-17-4-1-3-14(10-17)22(33)30-18-5-2-8-27-12-18/h1,3-4,6-7,9-10,13,18,27H,2,5,8,11-12H2,(H,30,33)(H2,28,29,31,32)/p+1/t18-/m0/s1

AuxInfo 1/1/N:1,18,2,3,19,4,5,20,7,6,23,21,8,9,10,12,11,22,14,13,15,17,16,33,31,32,26,28,24,29,27,25,30/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOFFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s2d6;s7;d3s6;s4d7;s5d10;d8;s14;;s9;;s18;s18;;s19s21;s10;s8d16;d15s16;s20s21;s11s16;s15s23;s17s22;d17;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s26;s27;s28;s29;s26;/rC:4.3389,-.5102,0;5.205,-.0101,0;3.4699,-.005,0;4.3404,-3.4924,0;3.4714,-3.9976,0;4.3417,1.495,0;3.4685,-1.9924,0;0,1.0051,0;5.2108,.9899,0;2.5994,-2.4976,0;3.4668,1.0001,0;4.3346,-2.4924,0;2.5965,-3.5027,0;;.8674,-.4976,0;1.7348,1.0051,0;6.079,1.4861,0;8.9376,4.4627,0;8.5879,3.5258,0;8.2956,5.2361,0;6.9606,4.128,0;7.6026,3.3545,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;7.3038,5.0727,0;2.6023,1.5026,0;.8674,-1.4976,0;6.0833,2.4861,0;6.9428,.9824,0;5.1991,-1.9899,0;1.7319,-4.0053,0;-.8653,-.5012,0;4.3382,-1.0102,0;5.6373,-.2614,0;3.0369,-.2551,0;4.7745,-3.7405,0;3.4743,-4.4976,0;4.3446,1.995,0;3.4677,-1.4924,0;-.4337,1.2538,0;9.3688,4.2096,0;9.2614,4.8437,0;8.5857,3.0258,0;9.0797,3.4359,0;8.7304,5.483,0;8.1289,5.7075,0;6.5279,4.3786,0;6.6379,3.746,0;7.7721,2.8841,0;1.4834,-2.4306,0;1.9834,-1.5646,0;7.3075,5.5727,0;2.6037,2.0026,0;.4344,-1.7476,0;5.6514,2.738,0;6.8117,5.1612,0;

Duplicates CHEMBL5197688_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197688_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197688_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197688_s0_p7.sdf

Formula	C₂₃H₂₄ClF₂N₆O
MW	473.94
InChIKey	WBRGDQWSHDHHER-CRHQFJEBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	5.3256
PSA	95.55
MR	128.084
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.26134
PM7_Total_Energy_ev	-5752.90064
PM7_Electronic_Energy_ev	-50147.90041
PM7_Dipole_Debye	20.5503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.817
PM7_LUMO_Energy_ev	-3.599
PM7_COSMO_Area_square_ang	439.4
PM7_COSMO_Volue_cubic_ang	540.66
PM7_Electron_Affinity_ev	3.599
PM7_Ionization_Energy_ev	10.817
PM7_Energy_Gap_ev	7.218
PM7_Global_Hardness_ev	3.609
PM7_Global_Softness_ev	0.2770850651149903
PM7_Chemical_Potential_ev	-7.208
PM7_Electronigativity_ev	7.208
PM7_Back_Donation_Energy_ev	-0.90225
PM7_Electrophilicity_ev	7.198013854253256
OPENEYE_Name	3-[[5-chloro-4-[(2,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-~{N}-[(3~{S})-piperidin-1-ium-3-yl]benzamide
SMILES	c1cc(cc(c1)Nc2ncc(c(n2)NCc3cc(ccc3F)F)Cl)C(=O)NC4CCC[NH2+]C4
Canonical_SMILES	Fc1ccc(c(c1)CNc1nc(ncc1Cl)Nc1cccc(c1)C(=O)N[C@H]1CCC[NH2+]C1)F
InChI	1/C23H23ClF2N6O/c24-19-13-29-23(32-21(19)28-11-15-9-16(25)6-7-20(15)26)31-17-4-1-3-14(10-17)22(33)30-18-5-2-8-27-12-18/h1,3-4,6-7,9-10,13,18,27H,2,5,8,11-12H2,(H,30,33)(H2,28,29,31,32)/p+1/fC23H24ClF2N6O/h27-28,30-31H/q+1
InChI_3D	1S/C23H23ClF2N6O/c24-19-13-29-23(32-21(19)28-11-15-9-16(25)6-7-20(15)26)31-17-4-1-3-14(10-17)22(33)30-18-5-2-8-27-12-18/h1,3-4,6-7,9-10,13,18,27H,2,5,8,11-12H2,(H,30,33)(H2,28,29,31,32)/p+1/t18-/m0/s1
AuxInfo	1/1/N:1,18,2,3,19,4,5,20,7,6,23,21,8,9,10,12,11,22,14,13,15,17,16,33,31,32,26,28,24,29,27,25,30/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOFFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s2d6;s7;d3s6;s4d7;s5d10;d8;s14;;s9;;s18;s18;;s19s21;s10;s8d16;d15s16;s20s21;s11s16;s15s23;s17s22;d17;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s26;s27;s28;s29;s26;/rC:4.3389,-.5102,0;5.205,-.0101,0;3.4699,-.005,0;4.3404,-3.4924,0;3.4714,-3.9976,0;4.3417,1.495,0;3.4685,-1.9924,0;0,1.0051,0;5.2108,.9899,0;2.5994,-2.4976,0;3.4668,1.0001,0;4.3346,-2.4924,0;2.5965,-3.5027,0;;.8674,-.4976,0;1.7348,1.0051,0;6.079,1.4861,0;8.9376,4.4627,0;8.5879,3.5258,0;8.2956,5.2361,0;6.9606,4.128,0;7.6026,3.3545,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;7.3038,5.0727,0;2.6023,1.5026,0;.8674,-1.4976,0;6.0833,2.4861,0;6.9428,.9824,0;5.1991,-1.9899,0;1.7319,-4.0053,0;-.8653,-.5012,0;4.3382,-1.0102,0;5.6373,-.2614,0;3.0369,-.2551,0;4.7745,-3.7405,0;3.4743,-4.4976,0;4.3446,1.995,0;3.4677,-1.4924,0;-.4337,1.2538,0;9.3688,4.2096,0;9.2614,4.8437,0;8.5857,3.0258,0;9.0797,3.4359,0;8.7304,5.483,0;8.1289,5.7075,0;6.5279,4.3786,0;6.6379,3.746,0;7.7721,2.8841,0;1.4834,-2.4306,0;1.9834,-1.5646,0;7.3075,5.5727,0;2.6037,2.0026,0;.4344,-1.7476,0;5.6514,2.738,0;6.8117,5.1612,0;
Duplicates	CHEMBL5197688_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197688_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197688_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197688_s0_p7.sdf