CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15102_p0 (12238)

Formula C₂₄H₂₇F₂N₅O₄

MW 487.51

InChIKey HCDMJFOHIXMBOV-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 3.7249

PSA 83.16

MR 136.216

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.02344

PM7_Total_Energy_ev -6353.91618

PM7_Electronic_Energy_ev -55814.23705

PM7_Dipole_Debye 1.48245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.392

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 464.41

PM7_COSMO_Volue_cubic_ang 549.82

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 8.392

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -4.456

PM7_Electronigativity_ev 4.456

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 2.522349593495935

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

SMILES c1c2c3c(cnc2[nH]c1CN4CCOCC4)CN(C(=O)N3CC)c5c(c(cc(c5F)OC)OC)F

Canonical_SMILES CCN1C(=O)N(Cc2c1c1cc([nH]c1nc2)CN1CCOCC1)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)/f/h28H

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)

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:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.3228,5.1949,0;5.8226,4.3226,0;4.8282,6.0639,0;6.3279,5.1915,0;.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;4.8225,4.3287,0;-.8675,1.5031,0;5.8333,6.0666,0;-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;3.9394,4.874,0;3.9405,5.5172,0;6.2917,4.1497,0;5.7332,3.8307,0;4.3585,6.2354,0;4.9146,6.5563,0;6.7133,5.5102,0;6.7093,4.8682,0;.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;

Duplicates DB15102_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15102_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15102_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15102_p0.sdf

Formula	C₂₄H₂₇F₂N₅O₄
MW	487.51
InChIKey	HCDMJFOHIXMBOV-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	3.7249
PSA	83.16
MR	136.216
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.02344
PM7_Total_Energy_ev	-6353.91618
PM7_Electronic_Energy_ev	-55814.23705
PM7_Dipole_Debye	1.48245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.392
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	464.41
PM7_COSMO_Volue_cubic_ang	549.82
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	8.392
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-4.456
PM7_Electronigativity_ev	4.456
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	2.522349593495935
OPENEYE_Name	11-(2,6-difluoro-3,5-dimethoxy-phenyl)-13-ethyl-4-(morpholinomethyl)-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1,3,6,8-tetraen-12-one
SMILES	c1c2c3c(cnc2[nH]c1CN4CCOCC4)CN(C(=O)N3CC)c5c(c(cc(c5F)OC)OC)F
Canonical_SMILES	CCN1C(=O)N(Cc2c1c1cc([nH]c1nc2)CN1CCOCC1)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)/f/h28H
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)
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:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.3228,5.1949,0;5.8226,4.3226,0;4.8282,6.0639,0;6.3279,5.1915,0;.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;4.8225,4.3287,0;-.8675,1.5031,0;5.8333,6.0666,0;-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;3.9394,4.874,0;3.9405,5.5172,0;6.2917,4.1497,0;5.7332,3.8307,0;4.3585,6.2354,0;4.9146,6.5563,0;6.7133,5.5102,0;6.7093,4.8682,0;.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;
Duplicates	DB15102_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15102_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15102_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15102_p0.sdf