CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15327_p7 (12390)

Formula C₂₆H₂₇FN₇O₂

MW 488.55

InChIKey UOFYSRZSLXWIQB-MGTJGRBFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 4.8723

PSA 99.61

MR 145.775

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.58421

PM7_Total_Energy_ev -5908.88134

PM7_Electronic_Energy_ev -56978.47779

PM7_Dipole_Debye 20.76315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.193

PM7_LUMO_Energy_ev -3.559

PM7_COSMO_Area_square_ang 446.42

PM7_COSMO_Volue_cubic_ang 581.23

PM7_Electron_Affinity_ev 3.559

PM7_Ionization_Energy_ev 10.193

PM7_Energy_Gap_ev 6.634

PM7_Global_Hardness_ev 3.317

PM7_Global_Softness_ev 0.3014772384684956

PM7_Chemical_Potential_ev -6.876

PM7_Electronigativity_ev 6.876

PM7_Back_Donation_Energy_ev -0.82925

PM7_Electrophilicity_ev 7.126827856496835

OPENEYE_Name ~{N}-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-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)N5CC[NH+](CC5)C)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Oc1nc(Nc2ccc(c(c2)F)N2CC[NH+](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)/p+1/fC26H27FN7O2/h28-30,33H/q+1

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)/p+1

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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-4.4358,1.7021,0;-2.6859,-4.3181,0;-4.4329,2.7021,0;-2.6917,-3.3181,0;-3.5653,1.1995,0;;-2.6978,2.702,0;-4.4268,-3.3231,0;.592,-.8146,0;-.9578,-.311,0;-3.555,-4.8232,0;-3.5683,3.2046,0;-3.5577,-2.818,0;-2.6918,1.6969,0;-4.4299,-4.3282,0;-.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;-4.4137,-6.3258,0;-2.679,-6.3157,0;-4.4079,-7.3309,0;-2.6731,-7.3208,0;-4.6572,-9.1782,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-3.5492,-5.8232,0;-3.5376,-7.8333,0;-3.5591,-1.818,0;-3.5697,4.2046,0;-1.8377,4.2071,0;-1.8258,1.1969,0;-5.2945,-4.8307,0;-4.8692,1.4527,0;-2.2519,-4.5662,0;-4.8659,2.9521,0;-2.2594,-3.0668,0;-3.5667,.6995,0;.1545,.4755,0;-2.2655,2.9533,0;-4.8598,-3.0731,0;1.092,-.8146,0;-1.8413,6.7071,0;-1.4072,5.9578,0;-3.1393,5.9553,0;-4.5866,-5.8566,0;-4.9057,-6.415,0;-2.186,-6.3992,0;-2.5115,-5.8446,0;-4.9006,-7.2459,0;-4.578,-7.801,0;-2.4976,-7.789,0;-2.1814,-7.2302,0;-5.0415,-8.8583,0;-4.273,-9.4982,0;-4.9771,-9.5625,0;.1545,-2.1049,0;-3.9925,-1.5686,0;-4.0031,4.454,0;-3.2132,-8.2138,0;

Duplicates DB15327_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15327_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15327_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15327_p7.sdf

Formula	C₂₆H₂₇FN₇O₂
MW	488.55
InChIKey	UOFYSRZSLXWIQB-MGTJGRBFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	4.8723
PSA	99.61
MR	145.775
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.58421
PM7_Total_Energy_ev	-5908.88134
PM7_Electronic_Energy_ev	-56978.47779
PM7_Dipole_Debye	20.76315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.193
PM7_LUMO_Energy_ev	-3.559
PM7_COSMO_Area_square_ang	446.42
PM7_COSMO_Volue_cubic_ang	581.23
PM7_Electron_Affinity_ev	3.559
PM7_Ionization_Energy_ev	10.193
PM7_Energy_Gap_ev	6.634
PM7_Global_Hardness_ev	3.317
PM7_Global_Softness_ev	0.3014772384684956
PM7_Chemical_Potential_ev	-6.876
PM7_Electronigativity_ev	6.876
PM7_Back_Donation_Energy_ev	-0.82925
PM7_Electrophilicity_ev	7.126827856496835
OPENEYE_Name	~{N}-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-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)N5CC[NH+](CC5)C)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Oc1nc(Nc2ccc(c(c2)F)N2CC[NH+](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)/p+1/fC26H27FN7O2/h28-30,33H/q+1
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)/p+1
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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-4.4358,1.7021,0;-2.6859,-4.3181,0;-4.4329,2.7021,0;-2.6917,-3.3181,0;-3.5653,1.1995,0;;-2.6978,2.702,0;-4.4268,-3.3231,0;.592,-.8146,0;-.9578,-.311,0;-3.555,-4.8232,0;-3.5683,3.2046,0;-3.5577,-2.818,0;-2.6918,1.6969,0;-4.4299,-4.3282,0;-.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;-4.4137,-6.3258,0;-2.679,-6.3157,0;-4.4079,-7.3309,0;-2.6731,-7.3208,0;-4.6572,-9.1782,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-3.5492,-5.8232,0;-3.5376,-7.8333,0;-3.5591,-1.818,0;-3.5697,4.2046,0;-1.8377,4.2071,0;-1.8258,1.1969,0;-5.2945,-4.8307,0;-4.8692,1.4527,0;-2.2519,-4.5662,0;-4.8659,2.9521,0;-2.2594,-3.0668,0;-3.5667,.6995,0;.1545,.4755,0;-2.2655,2.9533,0;-4.8598,-3.0731,0;1.092,-.8146,0;-1.8413,6.7071,0;-1.4072,5.9578,0;-3.1393,5.9553,0;-4.5866,-5.8566,0;-4.9057,-6.415,0;-2.186,-6.3992,0;-2.5115,-5.8446,0;-4.9006,-7.2459,0;-4.578,-7.801,0;-2.4976,-7.789,0;-2.1814,-7.2302,0;-5.0415,-8.8583,0;-4.273,-9.4982,0;-4.9771,-9.5625,0;.1545,-2.1049,0;-3.9925,-1.5686,0;-4.0031,4.454,0;-3.2132,-8.2138,0;
Duplicates	DB15327_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15327_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15327_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15327_p7.sdf