CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15102_p7 (12239)

Formula C₂₄H₂₈F₂N₅O₄

MW 488.52

InChIKey HCDMJFOHIXMBOV-UBVNJDMWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 3.9391

PSA 84.36

MR 137.178

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.51442

PM7_Total_Energy_ev -6361.04816

PM7_Electronic_Energy_ev -56380.43397

PM7_Dipole_Debye 22.31712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.526

PM7_LUMO_Energy_ev -4.147

PM7_COSMO_Area_square_ang 464.61

PM7_COSMO_Volue_cubic_ang 550.48

PM7_Electron_Affinity_ev 4.147

PM7_Ionization_Energy_ev 10.526

PM7_Energy_Gap_ev 6.379

PM7_Global_Hardness_ev 3.1895

PM7_Global_Softness_ev 0.31352876626430476

PM7_Chemical_Potential_ev -7.3365

PM7_Electronigativity_ev 7.3365

PM7_Back_Donation_Energy_ev -0.797375

PM7_Electrophilicity_ev 8.437722566232951

OPENEYE_Name 11-(2,6-difluoro-3,5-dimethoxy-phenyl)-13-ethyl-4-(morpholin-4-ium-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1,3,6,8-tetraen-12-one

SMILES c1c2c3c(cnc2[nH]c1C[NH+]4CCOCC4)CN(C(=O)N3CC)c5c(c(cc(c5F)OC)OC)F

Canonical_SMILES CCN1C(=O)N(Cc2c1c1cc([nH]c1nc2)C[NH+]1CCOCC1)c1c(F)c(OC)cc(c1F)OC

InChI 1/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28)/p+1/fC24H28F2N5O4/h28-29H/q+1

InChI_3D 1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28)/p+1

AuxInfo 1/1/N:20,21,22,24,16,17,18,19,1,2,3,15,23,5,12,4,8,9,10,11,6,7,13,14,34,35,25,26,29,28,27,30,32,33,31/E:(2,3)(5,6)(7,8)(17,18)(19,20)(25,26)(33,34)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;d3;d4s5;;d2;s2;d7s8;s7d9;d1;s4;;s5;;;s16;s17;;;;s12;s20;s3d13;s12s13;s7s14s15;s6s14s24;s16s17s23;d14;s18s19;s8s21;s9s22;s10;s11;s1;s2;s3;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s29;/rC:2.814,2.4976,0;-2.6049,-1.4985,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0056,0;-.8653,-.5012,0;-2.6004,-.4985,0;-1.7351,-2.0025,0;-1.7351,.0027,0;-.8609,-1.5064,0;3.817,2.5999,0;3.4726,1.0054,0;0,1.0056,0;.8679,-.4978,0;5.3726,5.962,0;5.9624,4.3303,0;6.318,6.3037,0;6.9077,4.672,0;.8679,3.5134,0;-3.4642,1.0028,0;-2.6079,-3.4986,0;4.3198,3.4643,0;.8679,2.5134,0;3.4748,.0022,0;4.224,1.6775,0;;.8679,1.5134,0;5.1996,4.9771,0;-.8675,1.5031,0;7.0903,5.6604,0;-3.4657,.0028,0;-1.7396,-3.0024,0;-1.735,1.0027,0;.0043,-2.0077,0;2.4806,2.8702,0;-3.0386,-1.7472,0;2.6037,-.9989,0;1.1888,-.8813,0;.5468,-.8811,0;4.8726,5.9622,0;5.2864,6.4545,0;6.211,3.8965,0;5.578,4.0105,0;6.0681,6.7368,0;6.7004,6.6257,0;7.4077,4.6689,0;6.9925,4.1792,0;.3679,3.5134,0;1.3679,3.5134,0;.8679,4.0134,0;-2.9642,1.0021,0;-3.9642,1.0036,0;-3.4634,1.5028,0;-2.8559,-3.0644,0;-2.3598,-3.9327,0;-3.042,-3.7466,0;3.8876,3.7157,0;4.752,3.2129,0;1.3679,2.5134,0;.3679,2.5134,0;4.7127,1.5719,0;4.73,5.1487,0;

Duplicates DB15102_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15102_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15102_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15102_p7.sdf

Formula	C₂₄H₂₈F₂N₅O₄
MW	488.52
InChIKey	HCDMJFOHIXMBOV-UBVNJDMWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	3.9391
PSA	84.36
MR	137.178
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.51442
PM7_Total_Energy_ev	-6361.04816
PM7_Electronic_Energy_ev	-56380.43397
PM7_Dipole_Debye	22.31712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.526
PM7_LUMO_Energy_ev	-4.147
PM7_COSMO_Area_square_ang	464.61
PM7_COSMO_Volue_cubic_ang	550.48
PM7_Electron_Affinity_ev	4.147
PM7_Ionization_Energy_ev	10.526
PM7_Energy_Gap_ev	6.379
PM7_Global_Hardness_ev	3.1895
PM7_Global_Softness_ev	0.31352876626430476
PM7_Chemical_Potential_ev	-7.3365
PM7_Electronigativity_ev	7.3365
PM7_Back_Donation_Energy_ev	-0.797375
PM7_Electrophilicity_ev	8.437722566232951
OPENEYE_Name	11-(2,6-difluoro-3,5-dimethoxy-phenyl)-13-ethyl-4-(morpholin-4-ium-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1,3,6,8-tetraen-12-one
SMILES	c1c2c3c(cnc2[nH]c1C[NH+]4CCOCC4)CN(C(=O)N3CC)c5c(c(cc(c5F)OC)OC)F
Canonical_SMILES	CCN1C(=O)N(Cc2c1c1cc([nH]c1nc2)C[NH+]1CCOCC1)c1c(F)c(OC)cc(c1F)OC
InChI	1/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28)/p+1/fC24H28F2N5O4/h28-29H/q+1
InChI_3D	1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28)/p+1
AuxInfo	1/1/N:20,21,22,24,16,17,18,19,1,2,3,15,23,5,12,4,8,9,10,11,6,7,13,14,34,35,25,26,29,28,27,30,32,33,31/E:(2,3)(5,6)(7,8)(17,18)(19,20)(25,26)(33,34)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;d3;d4s5;;d2;s2;d7s8;s7d9;d1;s4;;s5;;;s16;s17;;;;s12;s20;s3d13;s12s13;s7s14s15;s6s14s24;s16s17s23;d14;s18s19;s8s21;s9s22;s10;s11;s1;s2;s3;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s29;/rC:2.814,2.4976,0;-2.6049,-1.4985,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0056,0;-.8653,-.5012,0;-2.6004,-.4985,0;-1.7351,-2.0025,0;-1.7351,.0027,0;-.8609,-1.5064,0;3.817,2.5999,0;3.4726,1.0054,0;0,1.0056,0;.8679,-.4978,0;5.3726,5.962,0;5.9624,4.3303,0;6.318,6.3037,0;6.9077,4.672,0;.8679,3.5134,0;-3.4642,1.0028,0;-2.6079,-3.4986,0;4.3198,3.4643,0;.8679,2.5134,0;3.4748,.0022,0;4.224,1.6775,0;;.8679,1.5134,0;5.1996,4.9771,0;-.8675,1.5031,0;7.0903,5.6604,0;-3.4657,.0028,0;-1.7396,-3.0024,0;-1.735,1.0027,0;.0043,-2.0077,0;2.4806,2.8702,0;-3.0386,-1.7472,0;2.6037,-.9989,0;1.1888,-.8813,0;.5468,-.8811,0;4.8726,5.9622,0;5.2864,6.4545,0;6.211,3.8965,0;5.578,4.0105,0;6.0681,6.7368,0;6.7004,6.6257,0;7.4077,4.6689,0;6.9925,4.1792,0;.3679,3.5134,0;1.3679,3.5134,0;.8679,4.0134,0;-2.9642,1.0021,0;-3.9642,1.0036,0;-3.4634,1.5028,0;-2.8559,-3.0644,0;-2.3598,-3.9327,0;-3.042,-3.7466,0;3.8876,3.7157,0;4.752,3.2129,0;1.3679,2.5134,0;.3679,2.5134,0;4.7127,1.5719,0;4.73,5.1487,0;
Duplicates	DB15102_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15102_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15102_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15102_p7.sdf