CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01430_p0 (1606)

Formula C₂₆H₂₉F₂N₇

MW 477.56

InChIKey OBDOVFRMEYHSQB-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 4.4061

PSA 69.21

MR 141.868

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.31661

PM7_Total_Energy_ev -5816.92999

PM7_Electronic_Energy_ev -51129.62938

PM7_Dipole_Debye 2.23693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -0.378

PM7_COSMO_Area_square_ang 504.18

PM7_COSMO_Volue_cubic_ang 579.32

PM7_Electron_Affinity_ev 0.378

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 8.502

PM7_Global_Hardness_ev 4.251

PM7_Global_Softness_ev 0.2352387673488591

PM7_Chemical_Potential_ev -4.629

PM7_Electronigativity_ev 4.629

PM7_Back_Donation_Energy_ev -1.06275

PM7_Electrophilicity_ev 2.520305928016937

OPENEYE_Name ~{N}2,~{N}4-diallyl-6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine

SMILES c1cc(ccc1C(c2ccc(cc2)F)N3CCN(CC3)c4nc(nc(n4)NCC=C)NCC=C)F

Canonical_SMILES C=CCNc1nc(nc(n1)NCC=C)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F

InChI 1/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)/f/h29-30H

InChI_3D 1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)

AuxInfo 1/1/N:16,17,18,19,1,2,3,4,5,6,7,8,24,25,22,23,20,21,9,10,11,12,26,14,15,13,34,35,32,33,29,27,28,31,30/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(27,28)(29,30)(32,33)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;d16;d17;;;s20;s21;s18;s19;s9s10;d13s14;s13d15;d14s15;s13s20s21;s22s23s26;s14s24;s15s25;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s32;s33;/rC:-6.5107,2.7334,0;-5.6476,4.2385,0;-3.764,4.7492,0;-2.2589,3.8861,0;-7.3827,3.2334,0;-6.5196,4.7385,0;-3.264,5.6212,0;-1.7589,4.7581,0;-5.6476,3.2385,0;-3.2589,3.886,0;-7.3916,4.2385,0;-2.2589,5.6301,0;;.8675,-1.5027,0;1.735,0,0;2.5996,-4.5027,0;3.4759,2.9949,0;2.5996,-3.5027,0;2.6084,2.4974,0;-1.7306,-.0075,0;-.8677,1.4974,0;-2.6026,.4925,0;-1.7396,1.9974,0;1.7335,-3.0027,0;2.6054,1.4974,0;-4.1295,2.3679,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;-2.6113,1.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-8.2591,4.736,0;-1.7614,6.4976,0;-6.5085,2.2334,0;-5.215,4.4891,0;-4.264,4.747,0;-2.0083,3.4535,0;-7.8142,2.9809,0;-6.5196,5.2385,0;-3.5165,6.0527,0;-1.2589,4.7581,0;3.0326,-4.7527,0;2.1665,-4.7527,0;3.9082,2.7436,0;3.4774,3.4949,0;3.0326,-3.2527,0;2.1761,2.7487,0;-1.4074,-.389,0;-2.0506,-.3918,0;-.6976,1.9676,0;-.3752,1.4112,0;-2.7713,.0218,0;-3.0955,.576,0;-2.0606,2.3807,0;-1.4186,2.3808,0;1.4835,-3.4357,0;1.9835,-2.5697,0;3.1054,1.496,0;2.1054,1.4989,0;-4.3782,1.9342,0;.4345,-2.7527,0;3.0348,.2462,0;

Duplicates DB01430_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01430_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01430_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01430_p0.sdf

Formula	C₂₆H₂₉F₂N₇
MW	477.56
InChIKey	OBDOVFRMEYHSQB-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	4.4061
PSA	69.21
MR	141.868
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.31661
PM7_Total_Energy_ev	-5816.92999
PM7_Electronic_Energy_ev	-51129.62938
PM7_Dipole_Debye	2.23693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-0.378
PM7_COSMO_Area_square_ang	504.18
PM7_COSMO_Volue_cubic_ang	579.32
PM7_Electron_Affinity_ev	0.378
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	8.502
PM7_Global_Hardness_ev	4.251
PM7_Global_Softness_ev	0.2352387673488591
PM7_Chemical_Potential_ev	-4.629
PM7_Electronigativity_ev	4.629
PM7_Back_Donation_Energy_ev	-1.06275
PM7_Electrophilicity_ev	2.520305928016937
OPENEYE_Name	~{N}2,~{N}4-diallyl-6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine
SMILES	c1cc(ccc1C(c2ccc(cc2)F)N3CCN(CC3)c4nc(nc(n4)NCC=C)NCC=C)F
Canonical_SMILES	C=CCNc1nc(nc(n1)NCC=C)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)/f/h29-30H
InChI_3D	1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)
AuxInfo	1/1/N:16,17,18,19,1,2,3,4,5,6,7,8,24,25,22,23,20,21,9,10,11,12,26,14,15,13,34,35,32,33,29,27,28,31,30/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(27,28)(29,30)(32,33)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;d16;d17;;;s20;s21;s18;s19;s9s10;d13s14;s13d15;d14s15;s13s20s21;s22s23s26;s14s24;s15s25;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s32;s33;/rC:-6.5107,2.7334,0;-5.6476,4.2385,0;-3.764,4.7492,0;-2.2589,3.8861,0;-7.3827,3.2334,0;-6.5196,4.7385,0;-3.264,5.6212,0;-1.7589,4.7581,0;-5.6476,3.2385,0;-3.2589,3.886,0;-7.3916,4.2385,0;-2.2589,5.6301,0;;.8675,-1.5027,0;1.735,0,0;2.5996,-4.5027,0;3.4759,2.9949,0;2.5996,-3.5027,0;2.6084,2.4974,0;-1.7306,-.0075,0;-.8677,1.4974,0;-2.6026,.4925,0;-1.7396,1.9974,0;1.7335,-3.0027,0;2.6054,1.4974,0;-4.1295,2.3679,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;-2.6113,1.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-8.2591,4.736,0;-1.7614,6.4976,0;-6.5085,2.2334,0;-5.215,4.4891,0;-4.264,4.747,0;-2.0083,3.4535,0;-7.8142,2.9809,0;-6.5196,5.2385,0;-3.5165,6.0527,0;-1.2589,4.7581,0;3.0326,-4.7527,0;2.1665,-4.7527,0;3.9082,2.7436,0;3.4774,3.4949,0;3.0326,-3.2527,0;2.1761,2.7487,0;-1.4074,-.389,0;-2.0506,-.3918,0;-.6976,1.9676,0;-.3752,1.4112,0;-2.7713,.0218,0;-3.0955,.576,0;-2.0606,2.3807,0;-1.4186,2.3808,0;1.4835,-3.4357,0;1.9835,-2.5697,0;3.1054,1.496,0;2.1054,1.4989,0;-4.3782,1.9342,0;.4345,-2.7527,0;3.0348,.2462,0;
Duplicates	DB01430_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01430_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01430_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01430_p0.sdf