CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13104_p0 (10868)

Formula C₂₅H₂₅Cl₂FN₆O₃

MW 547.42

InChIKey ONPGOSVDVDPBCY-KTWYIXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.37

logP 4.8146

PSA 113.68

MR 147.345

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.56984

PM7_Total_Energy_ev -6409.33207

PM7_Electronic_Energy_ev -55856.3819

PM7_Dipole_Debye 7.18417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -1.417

PM7_COSMO_Area_square_ang 503.53

PM7_COSMO_Volue_cubic_ang 611.25

PM7_Electron_Affinity_ev 1.417

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 3.545168057050592

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

SMILES c1cc(ccc1C(=O)N2CCN(CC2)C)NC(=O)c3cc(c(nn3)N)OC(c4c(ccc(c4Cl)F)Cl)C

Canonical_SMILES CN1CCN(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)/f/h30H,29H2

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)/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:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.3435,1.4977,0;-3.4803,3.0028,0;-3.4715,.9976,0;-2.6083,2.5027,0;1.8712,-5.2541,0;.8712,-5.2483,0;;-4.3435,2.4978,0;.8764,-3.5131,0;-2.5995,1.4976,0;.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;-5.8615,3.3684,0;-.8675,1.5026,0;-4.9985,4.8685,0;-6.7333,4.8635,0;-5.0014,5.8736,0;-6.7362,5.8686,0;-.8647,-2.4976,0;-5.8731,7.3786,0;.0014,-1.9976,0;.8674,1.5126,0;1.7348,1.0051,0;-5.8644,4.3684,0;-5.8702,6.3786,0;2.6001,-.5012,0;-1.732,1.0001,0;-6.7261,2.8659,0;-.8704,2.5026,0;.8674,-1.4976,0;3.3763,-4.391,0;-.6288,-4.3807,0;2.3841,-2.6456,0;-4.7761,1.2471,0;-3.4825,3.5028,0;-3.4715,.4976,0;-2.1768,2.7552,0;2.1193,-5.6882,0;.6199,-5.6805,0;-.4327,-.2506,0;-4.827,4.3988,0;-4.5062,4.9563,0;-7.226,4.9484,0;-6.902,4.3928,0;-4.5089,5.7872,0;-4.8299,6.3432,0;-6.9103,6.3372,0;-7.2281,5.7794,0;-.6147,-2.9306,0;-1.1147,-2.0646,0;-1.2977,-2.7476,0;-5.3731,7.38,0;-6.3731,7.3771,0;-5.8746,7.8786,0;-.2486,-1.5646,0;3.0335,-.2518,0;2.5994,-1.0012,0;-1.7306,.5001,0;

Duplicates DB13104_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13104_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13104_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13104_p0.sdf

Formula	C₂₅H₂₅Cl₂FN₆O₃
MW	547.42
InChIKey	ONPGOSVDVDPBCY-KTWYIXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.37
logP	4.8146
PSA	113.68
MR	147.345
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.56984
PM7_Total_Energy_ev	-6409.33207
PM7_Electronic_Energy_ev	-55856.3819
PM7_Dipole_Debye	7.18417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-1.417
PM7_COSMO_Area_square_ang	503.53
PM7_COSMO_Volue_cubic_ang	611.25
PM7_Electron_Affinity_ev	1.417
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	3.545168057050592
OPENEYE_Name	6-amino-5-[(1~{R})-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]-~{N}-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide
SMILES	c1cc(ccc1C(=O)N2CCN(CC2)C)NC(=O)c3cc(c(nn3)N)OC(c4c(ccc(c4Cl)F)Cl)C
Canonical_SMILES	CN1CCN(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)/f/h30H,29H2
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)/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:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.3435,1.4977,0;-3.4803,3.0028,0;-3.4715,.9976,0;-2.6083,2.5027,0;1.8712,-5.2541,0;.8712,-5.2483,0;;-4.3435,2.4978,0;.8764,-3.5131,0;-2.5995,1.4976,0;.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;-5.8615,3.3684,0;-.8675,1.5026,0;-4.9985,4.8685,0;-6.7333,4.8635,0;-5.0014,5.8736,0;-6.7362,5.8686,0;-.8647,-2.4976,0;-5.8731,7.3786,0;.0014,-1.9976,0;.8674,1.5126,0;1.7348,1.0051,0;-5.8644,4.3684,0;-5.8702,6.3786,0;2.6001,-.5012,0;-1.732,1.0001,0;-6.7261,2.8659,0;-.8704,2.5026,0;.8674,-1.4976,0;3.3763,-4.391,0;-.6288,-4.3807,0;2.3841,-2.6456,0;-4.7761,1.2471,0;-3.4825,3.5028,0;-3.4715,.4976,0;-2.1768,2.7552,0;2.1193,-5.6882,0;.6199,-5.6805,0;-.4327,-.2506,0;-4.827,4.3988,0;-4.5062,4.9563,0;-7.226,4.9484,0;-6.902,4.3928,0;-4.5089,5.7872,0;-4.8299,6.3432,0;-6.9103,6.3372,0;-7.2281,5.7794,0;-.6147,-2.9306,0;-1.1147,-2.0646,0;-1.2977,-2.7476,0;-5.3731,7.38,0;-6.3731,7.3771,0;-5.8746,7.8786,0;-.2486,-1.5646,0;3.0335,-.2518,0;2.5994,-1.0012,0;-1.7306,.5001,0;
Duplicates	DB13104_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13104_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13104_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13104_p0.sdf