CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13104_p7 (10869)

Formula C₂₅H₂₆Cl₂FN₆O₃

MW 548.42

InChIKey ONPGOSVDVDPBCY-HGAANCLSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.37

logP 5.0288

PSA 114.88

MR 148.308

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.69967

PM7_Total_Energy_ev -6416.47884

PM7_Electronic_Energy_ev -56365.20135

PM7_Dipole_Debye 37.0093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.146

PM7_LUMO_Energy_ev -4.05

PM7_COSMO_Area_square_ang 508.29

PM7_COSMO_Volue_cubic_ang 618.17

PM7_Electron_Affinity_ev 4.05

PM7_Ionization_Energy_ev 11.146

PM7_Energy_Gap_ev 7.096

PM7_Global_Hardness_ev 3.548

PM7_Global_Softness_ev 0.2818489289740699

PM7_Chemical_Potential_ev -7.598

PM7_Electronigativity_ev 7.598

PM7_Back_Donation_Energy_ev -0.887

PM7_Electrophilicity_ev 8.135513528748591

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

SMILES c1cc(ccc1C(=O)N2CC[NH+](CC2)C)NC(=O)c3cc(c(nn3)N)OC(c4c(ccc(c4Cl)F)Cl)C

Canonical_SMILES C[N@@H+]1CCN(CC1)C(=O)c1ccc(cc1)NC(=O)c1nnc(c(c1)O[C@@H](c1c(Cl)ccc(c1Cl)F)C)N

InChI 1/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)/p+1/fC25H26Cl2FN6O3/h30,33H,29H2/q+1

InChI_3D 1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)/p+1/t14-/m1/s1

AuxInfo 1/1/N:23,24,1,2,3,4,6,5,21,22,19,20,7,25,8,10,13,12,15,11,9,14,16,18,17,36,37,35,30,31,26,27,29,28,33,32,34/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;;s3d4;d7;s5;s6d9;s9d12;s7;s11;s8;s15;;;s19;s20;;;s9s23;d15;d16s26;s17s19s20;s21s22s24;s16;s10s18;d17;d18;s11s25;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s30;s30;s31;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;-5.8716,6.366,0;-4.1368,6.371,0;-5.8745,7.371,0;-4.1397,7.3761,0;-.8647,-2.4976,0;-6.1399,9.2162,0;.0014,-1.9976,0;.8674,1.5126,0;1.7348,1.0051,0;-5.0027,5.8709,0;-5.0085,7.8811,0;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;-6.0404,5.8953,0;-6.3643,6.4509,0;-3.6445,6.4588,0;-3.9653,5.9013,0;-6.3665,7.2819,0;-6.0487,7.8397,0;-3.9682,7.8457,0;-3.6472,7.2897,0;-.6147,-2.9306,0;-1.1147,-2.0646,0;-1.2977,-2.7476,0;-6.5213,8.893,0;-5.7584,9.5394,0;-6.4631,9.5977,0;-.2486,-1.5646,0;3.0335,-.2518,0;2.5994,-1.0012,0;-.4381,2.7538,0;-4.6875,8.2644,0;

Duplicates DB13104_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13104_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13104_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13104_p7.sdf

Formula	C₂₅H₂₆Cl₂FN₆O₃
MW	548.42
InChIKey	ONPGOSVDVDPBCY-HGAANCLSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.37
logP	5.0288
PSA	114.88
MR	148.308
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.69967
PM7_Total_Energy_ev	-6416.47884
PM7_Electronic_Energy_ev	-56365.20135
PM7_Dipole_Debye	37.0093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.146
PM7_LUMO_Energy_ev	-4.05
PM7_COSMO_Area_square_ang	508.29
PM7_COSMO_Volue_cubic_ang	618.17
PM7_Electron_Affinity_ev	4.05
PM7_Ionization_Energy_ev	11.146
PM7_Energy_Gap_ev	7.096
PM7_Global_Hardness_ev	3.548
PM7_Global_Softness_ev	0.2818489289740699
PM7_Chemical_Potential_ev	-7.598
PM7_Electronigativity_ev	7.598
PM7_Back_Donation_Energy_ev	-0.887
PM7_Electrophilicity_ev	8.135513528748591
OPENEYE_Name	6-amino-5-[(1~{R})-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]-~{N}-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]pyridazine-3-carboxamide
SMILES	c1cc(ccc1C(=O)N2CC[NH+](CC2)C)NC(=O)c3cc(c(nn3)N)OC(c4c(ccc(c4Cl)F)Cl)C
Canonical_SMILES	C[N@@H+]1CCN(CC1)C(=O)c1ccc(cc1)NC(=O)c1nnc(c(c1)O[C@@H](c1c(Cl)ccc(c1Cl)F)C)N
InChI	1/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)/p+1/fC25H26Cl2FN6O3/h30,33H,29H2/q+1
InChI_3D	1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)/p+1/t14-/m1/s1
AuxInfo	1/1/N:23,24,1,2,3,4,6,5,21,22,19,20,7,25,8,10,13,12,15,11,9,14,16,18,17,36,37,35,30,31,26,27,29,28,33,32,34/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;;s3d4;d7;s5;s6d9;s9d12;s7;s11;s8;s15;;;s19;s20;;;s9s23;d15;d16s26;s17s19s20;s21s22s24;s16;s10s18;d17;d18;s11s25;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s30;s30;s31;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;-5.8716,6.366,0;-4.1368,6.371,0;-5.8745,7.371,0;-4.1397,7.3761,0;-.8647,-2.4976,0;-6.1399,9.2162,0;.0014,-1.9976,0;.8674,1.5126,0;1.7348,1.0051,0;-5.0027,5.8709,0;-5.0085,7.8811,0;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;-6.0404,5.8953,0;-6.3643,6.4509,0;-3.6445,6.4588,0;-3.9653,5.9013,0;-6.3665,7.2819,0;-6.0487,7.8397,0;-3.9682,7.8457,0;-3.6472,7.2897,0;-.6147,-2.9306,0;-1.1147,-2.0646,0;-1.2977,-2.7476,0;-6.5213,8.893,0;-5.7584,9.5394,0;-6.4631,9.5977,0;-.2486,-1.5646,0;3.0335,-.2518,0;2.5994,-1.0012,0;-.4381,2.7538,0;-4.6875,8.2644,0;
Duplicates	DB13104_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13104_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13104_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13104_p7.sdf