CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15273 (12354)

Formula C₂₅H₂₆F₃N₅O₃

MW 501.51

InChIKey IGUBBWJDMLCRIK-YLQDWQFSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.57

logP 5.3943

PSA 87.75

MR 133.542

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.56543

PM7_Total_Energy_ev -6634.65761

PM7_Electronic_Energy_ev -55989.8656

PM7_Dipole_Debye 7.98907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.96

PM7_LUMO_Energy_ev -0.814

PM7_COSMO_Area_square_ang 487.6

PM7_COSMO_Volue_cubic_ang 560.49

PM7_Electron_Affinity_ev 0.814

PM7_Ionization_Energy_ev 7.96

PM7_Energy_Gap_ev 7.146

PM7_Global_Hardness_ev 3.573

PM7_Global_Softness_ev 0.279876854184159

PM7_Chemical_Potential_ev -4.387

PM7_Electronigativity_ev 4.387

PM7_Back_Donation_Energy_ev -0.89325

PM7_Electrophilicity_ev 2.6932226420375036

OPENEYE_Name 2-[[2-(2-methoxy-4-morpholino-anilino)-5-(trifluoromethyl)-4-pyridyl]amino]-~{N}-methyl-benzamide

SMILES c1ccc(c(c1)C(=O)NC)Nc2cc(ncc2C(F)(F)F)Nc3ccc(cc3OC)N4CCOCC4

Canonical_SMILES CNC(=O)c1ccccc1Nc1cc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CCOCC1

InChI 1/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32)/f/h29,31-32H

InChI_3D 1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32)

AuxInfo 1/1/N:23,24,1,2,3,5,4,6,19,20,21,22,7,8,9,12,10,11,13,14,15,16,17,18,25,34,35,36,30,26,28,29,27,31,33,32/E:(9,10)(11,12)(26,27,28)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d3;d9;s4d7;d5s10;s6;d8s11;s7d14;s8;s10;;;s19;s20;;;s11;s9d17;s12s19s20;s13s15;s14s17;s18s23;d18;s21s22;s16s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s28;s29;s30;/rC:-2.6071,-3.2552,0;-2.61,-2.2552,0;-1.7425,-3.7577,0;-4.1066,-.3871,0;-1.7395,-1.7526,0;-3.242,.1155,0;-4.9829,1.1104,0;-.8675,.4975,0;.8675,1.5027,0;-.872,-3.2551,0;.8675,.4975,0;-4.977,.1053,0;-.866,-2.25,0;-3.248,1.1207,0;;-4.1184,1.6232,0;-.8675,1.5027,0;.641,-4.1346,0;-6.7076,.0951,0;-5.8291,-1.4011,0;-7.5744,-.4139,0;-6.6959,-1.9101,0;2.373,-4.1397,0;-4.9933,3.1181,0;1.7328,-.0038,0;0,2.0104,0;-5.8393,-.4011,0;0,-1.75,0;-1.735,2.0001,0;1.5085,-3.6372,0;.638,-5.1346,0;-7.5729,-1.4191,0;-4.1243,2.6232,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-3.0401,-3.5052,0;-3.0434,-2.0058,0;-1.7432,-4.2577,0;-4.1036,-.8871,0;-1.7409,-1.2526,0;-2.8079,-.1326,0;-5.4181,1.3566,0;-1.3001,.2469,0;1.3012,1.7514,0;-6.3883,.4798,0;-7.0314,.476,0;-5.6542,-1.8695,0;-5.3375,-1.3097,0;-7.7479,.055,0;-8.0665,-.5024,0;-7.0129,-2.2967,0;-6.3709,-2.2901,0;2.6243,-3.7074,0;2.1218,-4.572,0;2.8053,-4.391,0;-5.2407,2.6836,0;-4.7459,3.5526,0;-5.4278,3.3656,0;.433,-2,0;-1.7365,2.5001,0;1.51,-3.1372,0;

Duplicates DB15273

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15273.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15273.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15273.sdf

Formula	C₂₅H₂₆F₃N₅O₃
MW	501.51
InChIKey	IGUBBWJDMLCRIK-YLQDWQFSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.57
logP	5.3943
PSA	87.75
MR	133.542
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.56543
PM7_Total_Energy_ev	-6634.65761
PM7_Electronic_Energy_ev	-55989.8656
PM7_Dipole_Debye	7.98907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.96
PM7_LUMO_Energy_ev	-0.814
PM7_COSMO_Area_square_ang	487.6
PM7_COSMO_Volue_cubic_ang	560.49
PM7_Electron_Affinity_ev	0.814
PM7_Ionization_Energy_ev	7.96
PM7_Energy_Gap_ev	7.146
PM7_Global_Hardness_ev	3.573
PM7_Global_Softness_ev	0.279876854184159
PM7_Chemical_Potential_ev	-4.387
PM7_Electronigativity_ev	4.387
PM7_Back_Donation_Energy_ev	-0.89325
PM7_Electrophilicity_ev	2.6932226420375036
OPENEYE_Name	2-[[2-(2-methoxy-4-morpholino-anilino)-5-(trifluoromethyl)-4-pyridyl]amino]-~{N}-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)NC)Nc2cc(ncc2C(F)(F)F)Nc3ccc(cc3OC)N4CCOCC4
Canonical_SMILES	CNC(=O)c1ccccc1Nc1cc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CCOCC1
InChI	1/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32)/f/h29,31-32H
InChI_3D	1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32)
AuxInfo	1/1/N:23,24,1,2,3,5,4,6,19,20,21,22,7,8,9,12,10,11,13,14,15,16,17,18,25,34,35,36,30,26,28,29,27,31,33,32/E:(9,10)(11,12)(26,27,28)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d3;d9;s4d7;d5s10;s6;d8s11;s7d14;s8;s10;;;s19;s20;;;s11;s9d17;s12s19s20;s13s15;s14s17;s18s23;d18;s21s22;s16s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s28;s29;s30;/rC:-2.6071,-3.2552,0;-2.61,-2.2552,0;-1.7425,-3.7577,0;-4.1066,-.3871,0;-1.7395,-1.7526,0;-3.242,.1155,0;-4.9829,1.1104,0;-.8675,.4975,0;.8675,1.5027,0;-.872,-3.2551,0;.8675,.4975,0;-4.977,.1053,0;-.866,-2.25,0;-3.248,1.1207,0;;-4.1184,1.6232,0;-.8675,1.5027,0;.641,-4.1346,0;-6.7076,.0951,0;-5.8291,-1.4011,0;-7.5744,-.4139,0;-6.6959,-1.9101,0;2.373,-4.1397,0;-4.9933,3.1181,0;1.7328,-.0038,0;0,2.0104,0;-5.8393,-.4011,0;0,-1.75,0;-1.735,2.0001,0;1.5085,-3.6372,0;.638,-5.1346,0;-7.5729,-1.4191,0;-4.1243,2.6232,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-3.0401,-3.5052,0;-3.0434,-2.0058,0;-1.7432,-4.2577,0;-4.1036,-.8871,0;-1.7409,-1.2526,0;-2.8079,-.1326,0;-5.4181,1.3566,0;-1.3001,.2469,0;1.3012,1.7514,0;-6.3883,.4798,0;-7.0314,.476,0;-5.6542,-1.8695,0;-5.3375,-1.3097,0;-7.7479,.055,0;-8.0665,-.5024,0;-7.0129,-2.2967,0;-6.3709,-2.2901,0;2.6243,-3.7074,0;2.1218,-4.572,0;2.8053,-4.391,0;-5.2407,2.6836,0;-4.7459,3.5526,0;-5.4278,3.3656,0;.433,-2,0;-1.7365,2.5001,0;1.51,-3.1372,0;
Duplicates	DB15273
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15273.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15273.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15273.sdf