CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11904_p0 (9626)

Formula C₂₉H₂₉F₃N₈O

MW 562.6

InChIKey BJCJYEYYYGBROF-GEMOIWNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.25

logP 5.0259

PSA 99.17

MR 157.293

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.76294

PM7_Total_Energy_ev -7134.30313

PM7_Electronic_Energy_ev -66538.71869

PM7_Dipole_Debye 4.53522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 534.75

PM7_COSMO_Volue_cubic_ang 651.02

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -4.9685

PM7_Electronigativity_ev 4.9685

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 3.224819366427172

OPENEYE_Name 4-[(4-methylpiperazin-1-yl)methyl]-~{N}-[6-methyl-5-[[4-(3-pyridyl)pyrimidin-2-yl]amino]-3-pyridyl]-3-(trifluoromethyl)benzamide

SMILES c1cc(cnc1)c2ccnc(n2)Nc3cc(cnc3C)NC(=O)c4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C

Canonical_SMILES CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1cnc(c(c1)Nc1nccc(n1)c1cccnc1)C

InChI 1/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)/f/h36,38H

InChI_3D 1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)

AuxInfo 1/1/N:26,27,1,2,3,4,5,8,9,22,23,24,25,6,7,10,11,28,19,13,12,14,16,15,18,17,21,20,29,39,40,41,30,32,31,37,33,36,34,35,38/E:(10,11)(12,13)(30,31,32)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;d5;;;s2d10;s3d6;s4;s6d14;d7s11;s7;s5s12;d17;;s13;;;s22;s23;s19;;s14;s15;d8s10;d11s19;s9d20;d18s20;s22s23s27;s24s25s28;s17s20;s16s21;d21;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s36;s37;/rC:-.8675,.4975,0;;7.7938,-1.5188,0;8.6627,-1.0238,0;2.5982,.4974,0;6.9306,-.0136,0;4.3267,-2.5163,0;-.8675,1.5027,0;3.4679,-.0064,0;.8675,1.5027,0;5.1899,-4.0215,0;.8675,.4975,0;6.9277,-1.0188,0;8.6656,-.0186,0;7.7996,.4916,0;5.1928,-3.0163,0;3.4578,-3.0113,0;1.7328,-.0038,0;3.4549,-4.0165,0;2.5983,-1.5076,0;6.061,-1.5176,0;12.7988,1.3374,0;11.9402,2.8448,0;11.9255,.8399,0;11.0669,2.3473,0;2.586,-4.5114,0;13.6708,2.8323,0;10.1862,.8475,0;7.8025,1.4916,0;0,2.0104,0;4.3209,-4.5267,0;3.4722,-1.0114,0;1.7286,-1.0037,0;12.8019,2.3374,0;11.0552,1.3424,0;2.594,-2.5075,0;6.0595,-2.5176,0;5.1957,-1.0163,0;8.8025,1.4887,0;6.8025,1.4945,0;7.8054,2.4916,0;-1.3001,.2469,0;0,-.5,0;7.7923,-2.0188,0;9.0946,-1.2757,0;2.5982,.9974,0;6.4976,.2364,0;4.3282,-2.0163,0;-1.3012,1.7514,0;3.9005,.2442,0;1.3012,1.7514,0;5.6229,-4.2715,0;13.2916,1.4222,0;12.9675,.8667,0;11.6214,3.23,0;12.2645,3.2253,0;12.2454,.4556,0;11.6033,.4575,0;10.5736,2.2653,0;10.8995,2.8185,0;2.8334,-4.9459,0;2.3385,-4.077,0;2.1515,-4.7589,0;13.4234,3.2668,0;13.9183,2.3978,0;14.1053,3.0798,0;10.4337,.413,0;9.9388,1.282,0;2.1599,-2.7557,0;6.4922,-2.7682,0;

Duplicates DB11904_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11904_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11904_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11904_p0.sdf

Formula	C₂₉H₂₉F₃N₈O
MW	562.6
InChIKey	BJCJYEYYYGBROF-GEMOIWNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.25
logP	5.0259
PSA	99.17
MR	157.293
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.76294
PM7_Total_Energy_ev	-7134.30313
PM7_Electronic_Energy_ev	-66538.71869
PM7_Dipole_Debye	4.53522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	534.75
PM7_COSMO_Volue_cubic_ang	651.02
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-4.9685
PM7_Electronigativity_ev	4.9685
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	3.224819366427172
OPENEYE_Name	4-[(4-methylpiperazin-1-yl)methyl]-~{N}-[6-methyl-5-[[4-(3-pyridyl)pyrimidin-2-yl]amino]-3-pyridyl]-3-(trifluoromethyl)benzamide
SMILES	c1cc(cnc1)c2ccnc(n2)Nc3cc(cnc3C)NC(=O)c4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
Canonical_SMILES	CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1cnc(c(c1)Nc1nccc(n1)c1cccnc1)C
InChI	1/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)/f/h36,38H
InChI_3D	1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)
AuxInfo	1/1/N:26,27,1,2,3,4,5,8,9,22,23,24,25,6,7,10,11,28,19,13,12,14,16,15,18,17,21,20,29,39,40,41,30,32,31,37,33,36,34,35,38/E:(10,11)(12,13)(30,31,32)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;d5;;;s2d10;s3d6;s4;s6d14;d7s11;s7;s5s12;d17;;s13;;;s22;s23;s19;;s14;s15;d8s10;d11s19;s9d20;d18s20;s22s23s27;s24s25s28;s17s20;s16s21;d21;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s36;s37;/rC:-.8675,.4975,0;;7.7938,-1.5188,0;8.6627,-1.0238,0;2.5982,.4974,0;6.9306,-.0136,0;4.3267,-2.5163,0;-.8675,1.5027,0;3.4679,-.0064,0;.8675,1.5027,0;5.1899,-4.0215,0;.8675,.4975,0;6.9277,-1.0188,0;8.6656,-.0186,0;7.7996,.4916,0;5.1928,-3.0163,0;3.4578,-3.0113,0;1.7328,-.0038,0;3.4549,-4.0165,0;2.5983,-1.5076,0;6.061,-1.5176,0;12.7988,1.3374,0;11.9402,2.8448,0;11.9255,.8399,0;11.0669,2.3473,0;2.586,-4.5114,0;13.6708,2.8323,0;10.1862,.8475,0;7.8025,1.4916,0;0,2.0104,0;4.3209,-4.5267,0;3.4722,-1.0114,0;1.7286,-1.0037,0;12.8019,2.3374,0;11.0552,1.3424,0;2.594,-2.5075,0;6.0595,-2.5176,0;5.1957,-1.0163,0;8.8025,1.4887,0;6.8025,1.4945,0;7.8054,2.4916,0;-1.3001,.2469,0;0,-.5,0;7.7923,-2.0188,0;9.0946,-1.2757,0;2.5982,.9974,0;6.4976,.2364,0;4.3282,-2.0163,0;-1.3012,1.7514,0;3.9005,.2442,0;1.3012,1.7514,0;5.6229,-4.2715,0;13.2916,1.4222,0;12.9675,.8667,0;11.6214,3.23,0;12.2645,3.2253,0;12.2454,.4556,0;11.6033,.4575,0;10.5736,2.2653,0;10.8995,2.8185,0;2.8334,-4.9459,0;2.3385,-4.077,0;2.1515,-4.7589,0;13.4234,3.2668,0;13.9183,2.3978,0;14.1053,3.0798,0;10.4337,.413,0;9.9388,1.282,0;2.1599,-2.7557,0;6.4922,-2.7682,0;
Duplicates	DB11904_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11904_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11904_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11904_p0.sdf