CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16087_p7 (12820)

Formula C₂₈H₃₂F₃N₈O₂

MW 569.61

InChIKey GHKOONMJXNWOIW-KJMAPJRMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.39

logP 3.5662

PSA 101.64

MR 154.482

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.79198

PM7_Total_Energy_ev -7340.29437

PM7_Electronic_Energy_ev -76104.99016

PM7_Dipole_Debye 17.79336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.993

PM7_LUMO_Energy_ev -3.489

PM7_COSMO_Area_square_ang 493.48

PM7_COSMO_Volue_cubic_ang 673.11

PM7_Electron_Affinity_ev 3.489

PM7_Ionization_Energy_ev 10.993

PM7_Energy_Gap_ev 7.504

PM7_Global_Hardness_ev 3.752

PM7_Global_Softness_ev 0.26652452025586354

PM7_Chemical_Potential_ev -7.241

PM7_Electronigativity_ev 7.241

PM7_Back_Donation_Energy_ev -0.938

PM7_Electrophilicity_ev 6.9872176172707885

OPENEYE_Name dimethyl-[2-[methyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridyl]amino]ethyl]ammonium

SMILES c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(nc4OCC(F)(F)F)N(C)CC[NH+](C)C)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C)c(nc1N(CC[NH+](C)C)C)OCC(F)(F)F

InChI 1/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)/p+1/fC28H32F3N8O2/h33,35,37H/q+1

InChI_3D 1S/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)/p+1

AuxInfo 1/1/N:18,23,24,22,21,19,1,2,3,4,5,7,26,25,6,8,27,9,10,14,12,13,11,20,15,16,17,28,39,40,41,29,34,30,33,31,36,35,32,37,38/E:(2,3)(29,30,31)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;d3;d8s9;d4s9;d6;s6;s5s10;s12;d13;;;d18;s19;;;;;;s25;;s27;s7d17;d14s17;d15s16;s8s11s21;s13s17;s12s20;s15s22s25;s23s24s26;d20;s16s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s33;s34;s36;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.3316,-2.0048,0;5.1503,-5.0387,0;2.6421,-2.9607,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.4579,-5.9903,0;5.8163,-4.2927,0;3.0028,-1.2636,0;6.4414,-6.1979,0;6.7998,-4.5003,0;4.292,-2.4247,0;2.1633,-7.0605,0;3.1414,-7.2685,0;3.8106,-6.5254,0;3.0028,2.268,0;7.7268,-7.3589,0;5.4802,-10.046,0;4.0678,-10.1178,0;6.0787,-7.8915,0;5.4084,-8.6336,0;8.4447,-3.9579,0;9.4238,-4.1616,0;3.6239,-3.1754,0;3.9815,-1.4688,0;7.1174,-5.454,0;2.6938,1.3169,0;5.2708,-2.6299,0;4.7887,-6.7334,0;6.7489,-7.1494,0;4.7381,-9.3757,0;3.5016,-5.5743,0;7.4657,-3.7543,0;9.2201,-5.1406,0;9.6274,-3.1826,0;10.4028,-4.3653,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.8426,-1.9002,0;4.6611,-4.9354,0;2.3064,-3.3313,0;3.7858,.5023,0;1.8287,-7.4321,0;2.0088,-6.585,0;3.2959,-7.744,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;7.8315,-6.87,0;7.622,-7.8478,0;8.2157,-7.4636,0;5.8153,-9.675,0;5.145,-10.4171,0;5.8512,-10.3812,0;4.4388,-10.453,0;3.6967,-9.7827,0;3.7326,-10.4889,0;5.7076,-7.5564,0;6.4497,-8.2267,0;5.7794,-8.9688,0;5.0373,-8.2985,0;8.5466,-3.4684,0;8.3429,-4.4475,0;5.6043,-2.2574,0;4.9432,-7.2089,0;4.367,-9.0406,0;

Duplicates DB16087_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16087_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16087_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16087_p7.sdf

Formula	C₂₈H₃₂F₃N₈O₂
MW	569.61
InChIKey	GHKOONMJXNWOIW-KJMAPJRMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.39
logP	3.5662
PSA	101.64
MR	154.482
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.79198
PM7_Total_Energy_ev	-7340.29437
PM7_Electronic_Energy_ev	-76104.99016
PM7_Dipole_Debye	17.79336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.993
PM7_LUMO_Energy_ev	-3.489
PM7_COSMO_Area_square_ang	493.48
PM7_COSMO_Volue_cubic_ang	673.11
PM7_Electron_Affinity_ev	3.489
PM7_Ionization_Energy_ev	10.993
PM7_Energy_Gap_ev	7.504
PM7_Global_Hardness_ev	3.752
PM7_Global_Softness_ev	0.26652452025586354
PM7_Chemical_Potential_ev	-7.241
PM7_Electronigativity_ev	7.241
PM7_Back_Donation_Energy_ev	-0.938
PM7_Electrophilicity_ev	6.9872176172707885
OPENEYE_Name	dimethyl-[2-[methyl-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-(prop-2-enoylamino)-6-(2,2,2-trifluoroethoxy)-2-pyridyl]amino]ethyl]ammonium
SMILES	c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(nc4OCC(F)(F)F)N(C)CC[NH+](C)C)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C)c(nc1N(CC[NH+](C)C)C)OCC(F)(F)F
InChI	1/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)/p+1/fC28H32F3N8O2/h33,35,37H/q+1
InChI_3D	1S/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)/p+1
AuxInfo	1/1/N:18,23,24,22,21,19,1,2,3,4,5,7,26,25,6,8,27,9,10,14,12,13,11,20,15,16,17,28,39,40,41,29,34,30,33,31,36,35,32,37,38/E:(2,3)(29,30,31)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;d3;d8s9;d4s9;d6;s6;s5s10;s12;d13;;;d18;s19;;;;;;s25;;s27;s7d17;d14s17;d15s16;s8s11s21;s13s17;s12s20;s15s22s25;s23s24s26;d20;s16s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s33;s34;s36;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.3316,-2.0048,0;5.1503,-5.0387,0;2.6421,-2.9607,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.4579,-5.9903,0;5.8163,-4.2927,0;3.0028,-1.2636,0;6.4414,-6.1979,0;6.7998,-4.5003,0;4.292,-2.4247,0;2.1633,-7.0605,0;3.1414,-7.2685,0;3.8106,-6.5254,0;3.0028,2.268,0;7.7268,-7.3589,0;5.4802,-10.046,0;4.0678,-10.1178,0;6.0787,-7.8915,0;5.4084,-8.6336,0;8.4447,-3.9579,0;9.4238,-4.1616,0;3.6239,-3.1754,0;3.9815,-1.4688,0;7.1174,-5.454,0;2.6938,1.3169,0;5.2708,-2.6299,0;4.7887,-6.7334,0;6.7489,-7.1494,0;4.7381,-9.3757,0;3.5016,-5.5743,0;7.4657,-3.7543,0;9.2201,-5.1406,0;9.6274,-3.1826,0;10.4028,-4.3653,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.8426,-1.9002,0;4.6611,-4.9354,0;2.3064,-3.3313,0;3.7858,.5023,0;1.8287,-7.4321,0;2.0088,-6.585,0;3.2959,-7.744,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;7.8315,-6.87,0;7.622,-7.8478,0;8.2157,-7.4636,0;5.8153,-9.675,0;5.145,-10.4171,0;5.8512,-10.3812,0;4.4388,-10.453,0;3.6967,-9.7827,0;3.7326,-10.4889,0;5.7076,-7.5564,0;6.4497,-8.2267,0;5.7794,-8.9688,0;5.0373,-8.2985,0;8.5466,-3.4684,0;8.3429,-4.4475,0;5.6043,-2.2574,0;4.9432,-7.2089,0;4.367,-9.0406,0;
Duplicates	DB16087_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16087_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16087_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16087_p7.sdf