CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15327_p0 (12389)

Formula C₂₆H₂₆FN₇O₂

MW 487.54

InChIKey UOFYSRZSLXWIQB-WRPLANPYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 4.6581

PSA 98.41

MR 144.812

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.12509

PM7_Total_Energy_ev -5901.41791

PM7_Electronic_Energy_ev -55371.99942

PM7_Dipole_Debye 4.14447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.824

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 459.13

PM7_COSMO_Volue_cubic_ang 566.72

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 7.824

PM7_Energy_Gap_ev 7.224

PM7_Global_Hardness_ev 3.612

PM7_Global_Softness_ev 0.2768549280177187

PM7_Chemical_Potential_ev -4.212

PM7_Electronigativity_ev 4.212

PM7_Back_Donation_Energy_ev -0.903

PM7_Electrophilicity_ev 2.4558338870431893

OPENEYE_Name ~{N}-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

SMILES c1cc(cc(c1)Oc2c3cc[nH]c3nc(n2)Nc4ccc(c(c4)F)N5CCN(CC5)C)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Oc1nc(Nc2ccc(c(c2)F)N2CCN(CC2)C)nc2c1cc[nH]2

InChI 1/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32)/f/h28-30H

InChI_3D 1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32)

AuxInfo 1/1/N:19,26,20,1,3,5,4,2,6,9,24,25,22,23,7,8,12,13,14,10,15,11,21,16,17,18,36,29,33,32,27,28,31,30,34,35/E:(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;d6;s6;s2;s3d7;s4d8;d5s7;s8d11;d10;s10;;;d19;s20;;;s22;s23;;s16d18;d17s18;s9s16;s11s22s23;s24s25s26;s13s18;s12s21;d21;s14s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s29;s32;s33;/rC:-4.4358,1.7021,0;-4.4253,-4.3205,0;-4.4329,2.7021,0;-4.4223,-3.3205,0;-3.5653,1.1995,0;;-2.6978,2.702,0;-2.6872,-3.3207,0;.592,-.8146,0;-.9578,-.311,0;-3.5548,-4.8232,0;-3.5683,3.2046,0;-3.5577,-2.818,0;-2.6918,1.6969,0;-2.6813,-4.3258,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-1.8406,6.2071,0;-2.7059,5.7059,0;-2.7044,4.7059,0;-4.4267,-6.3182,0;-2.6919,-6.3234,0;-4.4297,-7.3233,0;-2.6949,-7.3285,0;-3.5668,-8.8333,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-3.5578,-5.8232,0;-3.5638,-7.8334,0;-3.5591,-1.818,0;-3.5697,4.2046,0;-1.8377,4.2071,0;-1.8258,1.1969,0;-1.8153,-4.8258,0;-4.8692,1.4527,0;-4.8587,-4.5699,0;-4.8659,2.9521,0;-4.8553,-3.0705,0;-3.5667,.6995,0;.1545,.4755,0;-2.2655,2.9533,0;-2.2549,-3.0694,0;1.092,-.8146,0;-1.8413,6.7071,0;-1.4072,5.9578,0;-3.1393,5.9553,0;-4.5954,-5.8475,0;-4.9194,-6.4031,0;-2.1997,-6.4112,0;-2.5203,-5.8537,0;-4.9217,-7.234,0;-4.6039,-7.7919,0;-2.5235,-7.7982,0;-2.2024,-7.2422,0;-4.0668,-8.8318,0;-3.0668,-8.8348,0;-3.5683,-9.3333,0;.1545,-2.1049,0;-3.9925,-1.5686,0;-4.0031,4.454,0;

Duplicates DB15327_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15327_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15327_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15327_p0.sdf

Formula	C₂₆H₂₆FN₇O₂
MW	487.54
InChIKey	UOFYSRZSLXWIQB-WRPLANPYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	4.6581
PSA	98.41
MR	144.812
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.12509
PM7_Total_Energy_ev	-5901.41791
PM7_Electronic_Energy_ev	-55371.99942
PM7_Dipole_Debye	4.14447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.824
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	459.13
PM7_COSMO_Volue_cubic_ang	566.72
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	7.824
PM7_Energy_Gap_ev	7.224
PM7_Global_Hardness_ev	3.612
PM7_Global_Softness_ev	0.2768549280177187
PM7_Chemical_Potential_ev	-4.212
PM7_Electronigativity_ev	4.212
PM7_Back_Donation_Energy_ev	-0.903
PM7_Electrophilicity_ev	2.4558338870431893
OPENEYE_Name	~{N}-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILES	c1cc(cc(c1)Oc2c3cc[nH]c3nc(n2)Nc4ccc(c(c4)F)N5CCN(CC5)C)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Oc1nc(Nc2ccc(c(c2)F)N2CCN(CC2)C)nc2c1cc[nH]2
InChI	1/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32)/f/h28-30H
InChI_3D	1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32)
AuxInfo	1/1/N:19,26,20,1,3,5,4,2,6,9,24,25,22,23,7,8,12,13,14,10,15,11,21,16,17,18,36,29,33,32,27,28,31,30,34,35/E:(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;d6;s6;s2;s3d7;s4d8;d5s7;s8d11;d10;s10;;;d19;s20;;;s22;s23;;s16d18;d17s18;s9s16;s11s22s23;s24s25s26;s13s18;s12s21;d21;s14s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s29;s32;s33;/rC:-4.4358,1.7021,0;-4.4253,-4.3205,0;-4.4329,2.7021,0;-4.4223,-3.3205,0;-3.5653,1.1995,0;;-2.6978,2.702,0;-2.6872,-3.3207,0;.592,-.8146,0;-.9578,-.311,0;-3.5548,-4.8232,0;-3.5683,3.2046,0;-3.5577,-2.818,0;-2.6918,1.6969,0;-2.6813,-4.3258,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-1.8406,6.2071,0;-2.7059,5.7059,0;-2.7044,4.7059,0;-4.4267,-6.3182,0;-2.6919,-6.3234,0;-4.4297,-7.3233,0;-2.6949,-7.3285,0;-3.5668,-8.8333,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-3.5578,-5.8232,0;-3.5638,-7.8334,0;-3.5591,-1.818,0;-3.5697,4.2046,0;-1.8377,4.2071,0;-1.8258,1.1969,0;-1.8153,-4.8258,0;-4.8692,1.4527,0;-4.8587,-4.5699,0;-4.8659,2.9521,0;-4.8553,-3.0705,0;-3.5667,.6995,0;.1545,.4755,0;-2.2655,2.9533,0;-2.2549,-3.0694,0;1.092,-.8146,0;-1.8413,6.7071,0;-1.4072,5.9578,0;-3.1393,5.9553,0;-4.5954,-5.8475,0;-4.9194,-6.4031,0;-2.1997,-6.4112,0;-2.5203,-5.8537,0;-4.9217,-7.234,0;-4.6039,-7.7919,0;-2.5235,-7.7982,0;-2.2024,-7.2422,0;-4.0668,-8.8318,0;-3.0668,-8.8348,0;-3.5683,-9.3333,0;.1545,-2.1049,0;-3.9925,-1.5686,0;-4.0031,4.454,0;
Duplicates	DB15327_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15327_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15327_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15327_p0.sdf