CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11907 (9631)

Formula C₂₇H₂₈F₃N₇O₃

MW 555.56

InChIKey HUFOZJXAKZVRNJ-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

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 2.46

logP 5.0061

PSA 111.72

MR 152.526

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.01308

PM7_Total_Energy_ev -7279.51218

PM7_Electronic_Energy_ev -68037.95671

PM7_Dipole_Debye 6.79872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.937

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 502.57

PM7_COSMO_Volue_cubic_ang 650.51

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 7.937

PM7_Energy_Gap_ev 7.087

PM7_Global_Hardness_ev 3.5435

PM7_Global_Softness_ev 0.28220685762664033

PM7_Chemical_Potential_ev -4.3935

PM7_Electronigativity_ev 4.3935

PM7_Back_Donation_Energy_ev -0.885875

PM7_Electrophilicity_ev 2.723697227317624

OPENEYE_Name ~{N}-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

SMILES c1cc(cc(c1)NC(=O)C=C)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCN(CC4)C(=O)C)C(F)(F)F

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CCN(CC1)C(=O)C

InChI 1/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)/f/h32-34H

InChI_3D 1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)

AuxInfo 1/1/N:17,25,26,18,1,4,3,2,5,23,24,21,22,7,6,8,20,12,11,10,9,13,14,19,15,16,27,38,39,40,28,34,32,33,29,31,30,36,35,37/E:(10,11)(12,13)(28,29,30)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;d8;s2d6;s3d7;d4s7;s5;s6d13;s9;;;d17;s18;;;;s21;s22;s20;;s9;s8d16;d15s16;s10s21s22;s20s23s24;s11s15;s13s16;s12s19;d19;d20;s14s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s32;s33;s34;/rC:3.4684,-1.9951,0;3.4815,4.0001,0;2.6002,-1.4988,0;3.4699,-3.0003,0;3.4786,3.0001,0;1.7464,4.0102,0;1.7349,-3.0028,0;0,1.0051,0;;2.6199,4.5077,0;1.7334,-1.9976,0;2.6031,-3.5092,0;2.6052,2.5026,0;1.7346,3.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.3395,-6.5067,0;3.4728,-6.008,0;3.4713,-5.008,0;2.6491,8.5178,0;1.7634,6.0116,0;3.4982,5.9989,0;1.7708,7.0167,0;3.5055,7.004,0;1.7868,9.0241,0;.0026,3.0152,0;-1.5143,-.8771,0;.8674,1.5126,0;1.7348,0,0;2.6272,5.5077,0;2.6418,7.5178,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6046,-4.5092,0;4.3366,-4.5067,0;3.5188,9.0115,0;.8657,2.5102,0;-1.0131,-1.7424,0;-2.0155,-.0118,0;-2.3797,-1.3783,0;3.9007,-1.7438,0;3.916,4.2476,0;2.5995,-.9988,0;3.904,-3.2484,0;3.9105,2.7482,0;1.3156,4.264,0;1.3015,-3.2521,0;-.4337,1.2538,0;4.3402,-7.0067,0;4.7722,-6.2561,0;3.0401,-6.2586,0;1.5899,5.5427,0;1.2716,6.1015,0;3.9913,6.0817,0;3.6649,5.5275,0;1.2779,6.9325,0;1.6014,7.4871,0;3.6818,7.4719,0;3.9971,6.9126,0;2.0399,9.4553,0;1.5336,8.5929,0;1.3556,9.2772,0;.2551,3.4468,0;-.2499,2.5837,0;-.4289,3.2678,0;.4344,-1.7476,0;3.0346,1.2513,0;2.1719,-4.7599,0;

Duplicates DB11907

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11907.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11907.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11907.sdf

Formula	C₂₇H₂₈F₃N₇O₃
MW	555.56
InChIKey	HUFOZJXAKZVRNJ-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
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	2.46
logP	5.0061
PSA	111.72
MR	152.526
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.01308
PM7_Total_Energy_ev	-7279.51218
PM7_Electronic_Energy_ev	-68037.95671
PM7_Dipole_Debye	6.79872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.937
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	502.57
PM7_COSMO_Volue_cubic_ang	650.51
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	7.937
PM7_Energy_Gap_ev	7.087
PM7_Global_Hardness_ev	3.5435
PM7_Global_Softness_ev	0.28220685762664033
PM7_Chemical_Potential_ev	-4.3935
PM7_Electronigativity_ev	4.3935
PM7_Back_Donation_Energy_ev	-0.885875
PM7_Electrophilicity_ev	2.723697227317624
OPENEYE_Name	~{N}-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES	c1cc(cc(c1)NC(=O)C=C)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCN(CC4)C(=O)C)C(F)(F)F
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CCN(CC1)C(=O)C
InChI	1/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)/f/h32-34H
InChI_3D	1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
AuxInfo	1/1/N:17,25,26,18,1,4,3,2,5,23,24,21,22,7,6,8,20,12,11,10,9,13,14,19,15,16,27,38,39,40,28,34,32,33,29,31,30,36,35,37/E:(10,11)(12,13)(28,29,30)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;d8;s2d6;s3d7;d4s7;s5;s6d13;s9;;;d17;s18;;;;s21;s22;s20;;s9;s8d16;d15s16;s10s21s22;s20s23s24;s11s15;s13s16;s12s19;d19;d20;s14s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s32;s33;s34;/rC:3.4684,-1.9951,0;3.4815,4.0001,0;2.6002,-1.4988,0;3.4699,-3.0003,0;3.4786,3.0001,0;1.7464,4.0102,0;1.7349,-3.0028,0;0,1.0051,0;;2.6199,4.5077,0;1.7334,-1.9976,0;2.6031,-3.5092,0;2.6052,2.5026,0;1.7346,3.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.3395,-6.5067,0;3.4728,-6.008,0;3.4713,-5.008,0;2.6491,8.5178,0;1.7634,6.0116,0;3.4982,5.9989,0;1.7708,7.0167,0;3.5055,7.004,0;1.7868,9.0241,0;.0026,3.0152,0;-1.5143,-.8771,0;.8674,1.5126,0;1.7348,0,0;2.6272,5.5077,0;2.6418,7.5178,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6046,-4.5092,0;4.3366,-4.5067,0;3.5188,9.0115,0;.8657,2.5102,0;-1.0131,-1.7424,0;-2.0155,-.0118,0;-2.3797,-1.3783,0;3.9007,-1.7438,0;3.916,4.2476,0;2.5995,-.9988,0;3.904,-3.2484,0;3.9105,2.7482,0;1.3156,4.264,0;1.3015,-3.2521,0;-.4337,1.2538,0;4.3402,-7.0067,0;4.7722,-6.2561,0;3.0401,-6.2586,0;1.5899,5.5427,0;1.2716,6.1015,0;3.9913,6.0817,0;3.6649,5.5275,0;1.2779,6.9325,0;1.6014,7.4871,0;3.6818,7.4719,0;3.9971,6.9126,0;2.0399,9.4553,0;1.5336,8.5929,0;1.3556,9.2772,0;.2551,3.4468,0;-.2499,2.5837,0;-.4289,3.2678,0;.4344,-1.7476,0;3.0346,1.2513,0;2.1719,-4.7599,0;
Duplicates	DB11907
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11907.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11907.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11907.sdf