CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14860_p7 (12073)

Formula C₂₆H₂₈Cl₂FN₆O₃

MW 562.45

InChIKey GLYMPHUVMRFTFV-SSEQWJNFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.06

logP 5.8545

PSA 127.05

MR 153.02

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.92148

PM7_Total_Energy_ev -6566.96719

PM7_Electronic_Energy_ev -58980.48128

PM7_Dipole_Debye 35.67886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.152

PM7_LUMO_Energy_ev -3.61

PM7_COSMO_Area_square_ang 525.61

PM7_COSMO_Volue_cubic_ang 642.38

PM7_Electron_Affinity_ev 3.61

PM7_Ionization_Energy_ev 11.152

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -7.381

PM7_Electronigativity_ev 7.381

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 7.223436886767436

OPENEYE_Name 6-amino-5-[(1~{R})-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]-~{N}-[4-[(3~{R},5~{S})-3,5-dimethylpiperazin-4-ium-1-carbonyl]phenyl]pyridazine-3-carboxamide

SMILES c1cc(ccc1C(=O)N2CC([NH2+]C(C2)C)C)NC(=O)c3cc(c(nn3)N)OC(c4c(ccc(c4Cl)F)Cl)C

Canonical_SMILES C[C@@H]1[NH2+][C@H](C)CN(C1)C(=O)c1ccc(cc1)NC(=O)c1nnc(c(c1)O[C@@H](c1c(Cl)ccc(c1Cl)F)C)N

InChI 1/C26H27Cl2FN6O3/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36)/p+1/fC26H28Cl2FN6O3/h31-32H,30H2/q+1

InChI_3D 1S/C26H27Cl2FN6O3/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36)/p+1/t13-,14+,15-/m1/s1

AuxInfo 1/1/N:23,24,25,1,2,3,4,6,5,7,19,20,21,22,26,8,10,13,12,15,11,9,14,16,18,17,37,38,36,31,29,32,27,28,30,34,33,35/E:(1,2)(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;;s3d4;d7;s5;s6d9;s9d12;s7;s11;s8;s15;;;s19;s20;s21;s22;;s9s25;d15;d16s27;s21s22;s17s19s20;s16;s10s18;d17;d18;s11s26;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s29;s31;s31;s32;s29;/rC:-3.4818,3.0002,0;-2.6186,4.5053,0;-2.6098,2.5001,0;-1.7467,4.0052,0;1.8712,-5.2541,0;.8712,-5.2483,0;;-3.4818,4.0002,0;.8764,-3.5131,0;-1.7378,3.0001,0;.8674,-.4976,0;2.3764,-4.3851,0;.3712,-4.3822,0;1.8815,-3.5102,0;0,1.0051,0;1.7348,0,0;-4.9998,4.8709,0;-.8675,1.5026,0;-4.1368,6.371,0;-5.8716,6.366,0;-4.1397,7.3761,0;-5.8745,7.371,0;-2.416,7.0738,0;-6.4841,9.0114,0;-.8647,-2.4976,0;.0014,-1.9976,0;.8674,1.5126,0;1.7348,1.0051,0;-5.0085,7.8811,0;-5.0027,5.8709,0;2.6001,-.5012,0;-.8704,2.5026,0;-5.8644,4.3684,0;-1.732,1.0001,0;.8674,-1.4976,0;3.3763,-4.391,0;-.6288,-4.3807,0;2.3841,-2.6456,0;-3.9144,2.7496,0;-2.6208,5.0053,0;-2.6098,2.0001,0;-1.3151,4.2577,0;2.1193,-5.6882,0;.6199,-5.6805,0;-.4327,-.2506,0;-3.9653,5.9013,0;-3.6445,6.4588,0;-6.3643,6.4509,0;-6.0404,5.8953,0;-3.9682,7.8457,0;-6.3665,7.2819,0;-2.5023,6.5814,0;-2.3296,7.5663,0;-1.9235,6.9875,0;-6.0154,9.1856,0;-6.9528,8.8373,0;-6.6583,9.4801,0;-.6147,-2.9306,0;-1.1147,-2.0646,0;-1.2977,-2.7476,0;-.2486,-1.5646,0;-4.6875,8.2644,0;3.0335,-.2518,0;2.5994,-1.0012,0;-.4381,2.7538,0;-5.3318,8.2625,0;

Duplicates DB14860_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14860_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14860_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14860_p7.sdf

Formula	C₂₆H₂₈Cl₂FN₆O₃
MW	562.45
InChIKey	GLYMPHUVMRFTFV-SSEQWJNFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.06
logP	5.8545
PSA	127.05
MR	153.02
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.92148
PM7_Total_Energy_ev	-6566.96719
PM7_Electronic_Energy_ev	-58980.48128
PM7_Dipole_Debye	35.67886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.152
PM7_LUMO_Energy_ev	-3.61
PM7_COSMO_Area_square_ang	525.61
PM7_COSMO_Volue_cubic_ang	642.38
PM7_Electron_Affinity_ev	3.61
PM7_Ionization_Energy_ev	11.152
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-7.381
PM7_Electronigativity_ev	7.381
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	7.223436886767436
OPENEYE_Name	6-amino-5-[(1~{R})-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]-~{N}-[4-[(3~{R},5~{S})-3,5-dimethylpiperazin-4-ium-1-carbonyl]phenyl]pyridazine-3-carboxamide
SMILES	c1cc(ccc1C(=O)N2CC([NH2+]C(C2)C)C)NC(=O)c3cc(c(nn3)N)OC(c4c(ccc(c4Cl)F)Cl)C
Canonical_SMILES	C[C@@H]1[NH2+][C@H](C)CN(C1)C(=O)c1ccc(cc1)NC(=O)c1nnc(c(c1)O[C@@H](c1c(Cl)ccc(c1Cl)F)C)N
InChI	1/C26H27Cl2FN6O3/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36)/p+1/fC26H28Cl2FN6O3/h31-32H,30H2/q+1
InChI_3D	1S/C26H27Cl2FN6O3/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36)/p+1/t13-,14+,15-/m1/s1
AuxInfo	1/1/N:23,24,25,1,2,3,4,6,5,7,19,20,21,22,26,8,10,13,12,15,11,9,14,16,18,17,37,38,36,31,29,32,27,28,30,34,33,35/E:(1,2)(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;;s3d4;d7;s5;s6d9;s9d12;s7;s11;s8;s15;;;s19;s20;s21;s22;;s9s25;d15;d16s27;s21s22;s17s19s20;s16;s10s18;d17;d18;s11s26;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s29;s31;s31;s32;s29;/rC:-3.4818,3.0002,0;-2.6186,4.5053,0;-2.6098,2.5001,0;-1.7467,4.0052,0;1.8712,-5.2541,0;.8712,-5.2483,0;;-3.4818,4.0002,0;.8764,-3.5131,0;-1.7378,3.0001,0;.8674,-.4976,0;2.3764,-4.3851,0;.3712,-4.3822,0;1.8815,-3.5102,0;0,1.0051,0;1.7348,0,0;-4.9998,4.8709,0;-.8675,1.5026,0;-4.1368,6.371,0;-5.8716,6.366,0;-4.1397,7.3761,0;-5.8745,7.371,0;-2.416,7.0738,0;-6.4841,9.0114,0;-.8647,-2.4976,0;.0014,-1.9976,0;.8674,1.5126,0;1.7348,1.0051,0;-5.0085,7.8811,0;-5.0027,5.8709,0;2.6001,-.5012,0;-.8704,2.5026,0;-5.8644,4.3684,0;-1.732,1.0001,0;.8674,-1.4976,0;3.3763,-4.391,0;-.6288,-4.3807,0;2.3841,-2.6456,0;-3.9144,2.7496,0;-2.6208,5.0053,0;-2.6098,2.0001,0;-1.3151,4.2577,0;2.1193,-5.6882,0;.6199,-5.6805,0;-.4327,-.2506,0;-3.9653,5.9013,0;-3.6445,6.4588,0;-6.3643,6.4509,0;-6.0404,5.8953,0;-3.9682,7.8457,0;-6.3665,7.2819,0;-2.5023,6.5814,0;-2.3296,7.5663,0;-1.9235,6.9875,0;-6.0154,9.1856,0;-6.9528,8.8373,0;-6.6583,9.4801,0;-.6147,-2.9306,0;-1.1147,-2.0646,0;-1.2977,-2.7476,0;-.2486,-1.5646,0;-4.6875,8.2644,0;3.0335,-.2518,0;2.5994,-1.0012,0;-.4381,2.7538,0;-5.3318,8.2625,0;
Duplicates	DB14860_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14860_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14860_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14860_p7.sdf