CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16852 (13149)

Formula C₂₇H₂₇F₂N₅O₃

MW 507.54

InChIKey CUABMPOJOBCXJI-JPFIDVSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.68

logP 5.1195

PSA 110.44

MR 136.584

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.14842

PM7_Total_Energy_ev -6426.73197

PM7_Electronic_Energy_ev -61074.97858

PM7_Dipole_Debye 7.61721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 448.98

PM7_COSMO_Volue_cubic_ang 593.73

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 7.933

PM7_Global_Hardness_ev 3.9665

PM7_Global_Softness_ev 0.25211143325349805

PM7_Chemical_Potential_ev -4.8095

PM7_Electronigativity_ev 4.8095

PM7_Back_Donation_Energy_ev -0.991625

PM7_Electrophilicity_ev 2.9158313689650828

OPENEYE_Name ~{N}-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methyl-phenyl]-4-cyclopropyl-2-fluoro-benzamide

SMILES c1cc(cc(c1C(=O)Nc2cc(cc(c2C)c3c(c(ncn3)N)OCCN(C(=O)C=C)C)F)F)C4CC4

Canonical_SMILES C=CC(=O)N(CCOc1c(N)ncnc1c1cc(F)cc(c1C)NC(=O)c1ccc(cc1F)C1CC1)C

InChI 1/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)/f/h33H,30H2

InChI_3D 1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)

AuxInfo 1/1/N:17,24,25,18,21,22,2,1,26,27,4,3,5,6,10,23,9,13,8,7,14,11,20,15,12,16,19,36,37,30,28,29,31,32,34,33,35/E:(5,6)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1;s2d4;s7;s5d10;;s3d5;s4d8;s7d12;s12;;d17;s8;s18;;s21;s9s21s22;s10;;;s26;d6s15;s6d16;s16;s11s19;s20s25s26;d19;d20;s12s27;s13;s14;s1;s2;s3;s4;s5;s6;s17;s17;s18;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s30;s31;/rC:-1.7311,6.0039,0;-1.731,7.004,0;-1.7373,.9987,0;-3.4662,7.009,0;-2.6069,2.5,0;1.7348,1.0051,0;-.8675,1.5026,0;-2.6031,5.5039,0;-2.5942,7.509,0;-.8718,2.5026,0;-1.7371,3.0039,0;;-2.6114,1.4949,0;-3.4751,6.0039,0;0,1.0051,0;.8674,-.4976,0;.2246,-5.8747,0;-.6421,-5.3759,0;-2.6031,4.5039,0;-.6435,-4.3759,0;-1.5991,9.4294,0;-2.2383,10.1985,0;-2.5864,9.259,0;-.0065,3.0039,0;-2.3755,-4.3783,0;-1.5116,-2.8771,0;-1.513,-1.8771,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7371,4.0039,0;-1.5102,-3.8771,0;-3.4692,4.0039,0;.2219,-3.8747,0;-1.5143,-.8771,0;-3.4767,.9937,0;-4.3426,5.5065,0;-1.2985,5.7533,0;-1.2973,7.2527,0;-1.7351,.4987,0;-3.8977,7.2616,0;-3.0396,2.7507,0;2.1685,1.2538,0;.2253,-6.3747,0;.6573,-5.6241,0;-1.0748,-5.6265,0;-1.165,9.6775,0;-1.43,8.9588,0;-2.6699,10.4508,0;-1.9149,10.5798,0;-3.0784,9.3484,0;-.2571,3.4365,0;.2441,2.5712,0;.4262,3.2545,0;-2.1249,-4.811,0;-2.6261,-3.9456,0;-2.8082,-4.6289,0;-1.0116,-2.8764,0;-2.0116,-2.8778,0;-1.013,-1.8764,0;-2.0129,-1.8778,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.3041,4.2539,0;

Duplicates DB16852

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16852.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16852.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16852.sdf

Formula	C₂₇H₂₇F₂N₅O₃
MW	507.54
InChIKey	CUABMPOJOBCXJI-JPFIDVSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.68
logP	5.1195
PSA	110.44
MR	136.584
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.14842
PM7_Total_Energy_ev	-6426.73197
PM7_Electronic_Energy_ev	-61074.97858
PM7_Dipole_Debye	7.61721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	448.98
PM7_COSMO_Volue_cubic_ang	593.73
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	7.933
PM7_Global_Hardness_ev	3.9665
PM7_Global_Softness_ev	0.25211143325349805
PM7_Chemical_Potential_ev	-4.8095
PM7_Electronigativity_ev	4.8095
PM7_Back_Donation_Energy_ev	-0.991625
PM7_Electrophilicity_ev	2.9158313689650828
OPENEYE_Name	~{N}-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methyl-phenyl]-4-cyclopropyl-2-fluoro-benzamide
SMILES	c1cc(cc(c1C(=O)Nc2cc(cc(c2C)c3c(c(ncn3)N)OCCN(C(=O)C=C)C)F)F)C4CC4
Canonical_SMILES	C=CC(=O)N(CCOc1c(N)ncnc1c1cc(F)cc(c1C)NC(=O)c1ccc(cc1F)C1CC1)C
InChI	1/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)/f/h33H,30H2
InChI_3D	1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)
AuxInfo	1/1/N:17,24,25,18,21,22,2,1,26,27,4,3,5,6,10,23,9,13,8,7,14,11,20,15,12,16,19,36,37,30,28,29,31,32,34,33,35/E:(5,6)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1;s2d4;s7;s5d10;;s3d5;s4d8;s7d12;s12;;d17;s8;s18;;s21;s9s21s22;s10;;;s26;d6s15;s6d16;s16;s11s19;s20s25s26;d19;d20;s12s27;s13;s14;s1;s2;s3;s4;s5;s6;s17;s17;s18;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s30;s31;/rC:-1.7311,6.0039,0;-1.731,7.004,0;-1.7373,.9987,0;-3.4662,7.009,0;-2.6069,2.5,0;1.7348,1.0051,0;-.8675,1.5026,0;-2.6031,5.5039,0;-2.5942,7.509,0;-.8718,2.5026,0;-1.7371,3.0039,0;;-2.6114,1.4949,0;-3.4751,6.0039,0;0,1.0051,0;.8674,-.4976,0;.2246,-5.8747,0;-.6421,-5.3759,0;-2.6031,4.5039,0;-.6435,-4.3759,0;-1.5991,9.4294,0;-2.2383,10.1985,0;-2.5864,9.259,0;-.0065,3.0039,0;-2.3755,-4.3783,0;-1.5116,-2.8771,0;-1.513,-1.8771,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7371,4.0039,0;-1.5102,-3.8771,0;-3.4692,4.0039,0;.2219,-3.8747,0;-1.5143,-.8771,0;-3.4767,.9937,0;-4.3426,5.5065,0;-1.2985,5.7533,0;-1.2973,7.2527,0;-1.7351,.4987,0;-3.8977,7.2616,0;-3.0396,2.7507,0;2.1685,1.2538,0;.2253,-6.3747,0;.6573,-5.6241,0;-1.0748,-5.6265,0;-1.165,9.6775,0;-1.43,8.9588,0;-2.6699,10.4508,0;-1.9149,10.5798,0;-3.0784,9.3484,0;-.2571,3.4365,0;.2441,2.5712,0;.4262,3.2545,0;-2.1249,-4.811,0;-2.6261,-3.9456,0;-2.8082,-4.6289,0;-1.0116,-2.8764,0;-2.0116,-2.8778,0;-1.013,-1.8764,0;-2.0129,-1.8778,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.3041,4.2539,0;
Duplicates	DB16852
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16852.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16852.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16852.sdf