CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15245 (12334)

Formula C₂₈H₂₇FN₆O₂

MW 498.56

InChIKey SUFPWYYDCOKDLL-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.2806

PSA 83.36

MR 147.363

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.71768

PM7_Total_Energy_ev -5975.05206

PM7_Electronic_Energy_ev -53600.15778

PM7_Dipole_Debye 3.0305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.801

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 486.14

PM7_COSMO_Volue_cubic_ang 589.97

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 7.801

PM7_Energy_Gap_ev 7.161

PM7_Global_Hardness_ev 3.5805

PM7_Global_Softness_ev 0.27929060187124705

PM7_Chemical_Potential_ev -4.2205

PM7_Electronigativity_ev 4.2205

PM7_Back_Donation_Energy_ev -0.895125

PM7_Electrophilicity_ev 2.4874487152632314

OPENEYE_Name 2-(1,5-dimethyl-3-phenyl-pyrrol-2-yl)-~{N}-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxo-acetamide

SMILES c1ccc(cc1)c2cc(n(c2C(=O)C(=O)Nc3ccc(cc3)N4CCN(CC4)c5ncc(cn5)F)C)C

Canonical_SMILES Fc1cnc(nc1)N1CCN(CC1)c1ccc(cc1)NC(=O)C(=O)c1n(C)c(cc1c1ccccc1)C

InChI 1/C28H27FN6O2/c1-19-16-24(20-6-4-3-5-7-20)25(33(19)2)26(36)27(37)32-22-8-10-23(11-9-22)34-12-14-35(15-13-34)28-30-17-21(29)18-31-28/h3-11,16-18H,12-15H2,1-2H3,(H,32,37)/f/h32H

InChI_3D 1S/C28H27FN6O2/c1-19-16-24(20-6-4-3-5-7-20)25(33(19)2)26(36)27(37)32-22-8-10-23(11-9-22)34-12-14-35(15-13-34)28-30-17-21(29)18-31-28/h3-11,16-18H,12-15H2,1-2H3,(H,32,37)

AuxInfo 1/1/N:27,28,1,2,3,4,5,8,9,6,7,23,24,25,26,10,11,12,19,13,17,16,15,14,18,21,22,20,37,29,30,34,31,32,33,35,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(30,31)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;d4s5;s10s13;s6d7;s8d9;d11s12;d14;d10;;s18;s21;;;s23;s24;s19;;s11d20;d12s20;s18s19s28;s15s23s24;s20s25s26;s16s22;d21;d22;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s34;/rC:13.0823,6.4094,0;12.8803,7.3888,0;12.339,5.7404,0;11.9252,7.7024,0;11.384,6.054,0;6.0767,2.4951,0;5.2135,4.0002,0;6.9486,2.9952,0;6.0855,4.5003,0;9.2042,8.5363,0;0,1.0051,0;.8674,-.4976,0;11.1722,7.0366,0;9.5096,7.5825,0;5.2135,3.0002,0;6.9575,4.0003,0;;8.6982,6.9953,0;8.2043,8.538,0;1.7348,1.0051,0;8.6953,5.9953,0;7.8278,5.4978,0;3.4829,3.0075,0;4.3459,1.5027,0;2.611,2.5075,0;3.474,1.0026,0;7.6203,9.3497,0;6.9349,7.2855,0;.8674,1.5126,0;1.7348,0,0;7.8878,7.589,0;4.346,2.5027,0;2.6023,1.5026,0;7.8249,4.4978,0;9.5599,5.4928,0;6.9633,6.0003,0;-.8653,-.5012,0;13.5574,6.2535,0;13.2534,7.7217,0;12.4422,5.2512,0;11.8242,8.1921,0;11.0124,5.7195,0;6.0745,1.9951,0;4.7809,4.2508,0;7.3802,2.7427,0;6.0855,5.0003,0;9.4993,8.9399,0;-.4337,1.2538,0;.8674,-.9976,0;3.8061,3.389,0;3.1629,3.3918,0;4.516,1.0325,0;4.8384,1.589,0;2.4422,2.9782,0;2.118,2.424,0;3.153,.6193,0;3.7951,.6193,0;8.0262,9.6417,0;7.2144,9.0577,0;7.3283,9.7556,0;6.7832,7.7619,0;7.0867,6.8091,0;6.4585,7.1337,0;8.2572,4.2466,0;

Duplicates DB15245

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15245.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15245.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15245.sdf

Formula	C₂₈H₂₇FN₆O₂
MW	498.56
InChIKey	SUFPWYYDCOKDLL-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.2806
PSA	83.36
MR	147.363
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.71768
PM7_Total_Energy_ev	-5975.05206
PM7_Electronic_Energy_ev	-53600.15778
PM7_Dipole_Debye	3.0305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.801
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	486.14
PM7_COSMO_Volue_cubic_ang	589.97
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	7.801
PM7_Energy_Gap_ev	7.161
PM7_Global_Hardness_ev	3.5805
PM7_Global_Softness_ev	0.27929060187124705
PM7_Chemical_Potential_ev	-4.2205
PM7_Electronigativity_ev	4.2205
PM7_Back_Donation_Energy_ev	-0.895125
PM7_Electrophilicity_ev	2.4874487152632314
OPENEYE_Name	2-(1,5-dimethyl-3-phenyl-pyrrol-2-yl)-~{N}-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxo-acetamide
SMILES	c1ccc(cc1)c2cc(n(c2C(=O)C(=O)Nc3ccc(cc3)N4CCN(CC4)c5ncc(cn5)F)C)C
Canonical_SMILES	Fc1cnc(nc1)N1CCN(CC1)c1ccc(cc1)NC(=O)C(=O)c1n(C)c(cc1c1ccccc1)C
InChI	1/C28H27FN6O2/c1-19-16-24(20-6-4-3-5-7-20)25(33(19)2)26(36)27(37)32-22-8-10-23(11-9-22)34-12-14-35(15-13-34)28-30-17-21(29)18-31-28/h3-11,16-18H,12-15H2,1-2H3,(H,32,37)/f/h32H
InChI_3D	1S/C28H27FN6O2/c1-19-16-24(20-6-4-3-5-7-20)25(33(19)2)26(36)27(37)32-22-8-10-23(11-9-22)34-12-14-35(15-13-34)28-30-17-21(29)18-31-28/h3-11,16-18H,12-15H2,1-2H3,(H,32,37)
AuxInfo	1/1/N:27,28,1,2,3,4,5,8,9,6,7,23,24,25,26,10,11,12,19,13,17,16,15,14,18,21,22,20,37,29,30,34,31,32,33,35,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(30,31)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;d4s5;s10s13;s6d7;s8d9;d11s12;d14;d10;;s18;s21;;;s23;s24;s19;;s11d20;d12s20;s18s19s28;s15s23s24;s20s25s26;s16s22;d21;d22;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s34;/rC:13.0823,6.4094,0;12.8803,7.3888,0;12.339,5.7404,0;11.9252,7.7024,0;11.384,6.054,0;6.0767,2.4951,0;5.2135,4.0002,0;6.9486,2.9952,0;6.0855,4.5003,0;9.2042,8.5363,0;0,1.0051,0;.8674,-.4976,0;11.1722,7.0366,0;9.5096,7.5825,0;5.2135,3.0002,0;6.9575,4.0003,0;;8.6982,6.9953,0;8.2043,8.538,0;1.7348,1.0051,0;8.6953,5.9953,0;7.8278,5.4978,0;3.4829,3.0075,0;4.3459,1.5027,0;2.611,2.5075,0;3.474,1.0026,0;7.6203,9.3497,0;6.9349,7.2855,0;.8674,1.5126,0;1.7348,0,0;7.8878,7.589,0;4.346,2.5027,0;2.6023,1.5026,0;7.8249,4.4978,0;9.5599,5.4928,0;6.9633,6.0003,0;-.8653,-.5012,0;13.5574,6.2535,0;13.2534,7.7217,0;12.4422,5.2512,0;11.8242,8.1921,0;11.0124,5.7195,0;6.0745,1.9951,0;4.7809,4.2508,0;7.3802,2.7427,0;6.0855,5.0003,0;9.4993,8.9399,0;-.4337,1.2538,0;.8674,-.9976,0;3.8061,3.389,0;3.1629,3.3918,0;4.516,1.0325,0;4.8384,1.589,0;2.4422,2.9782,0;2.118,2.424,0;3.153,.6193,0;3.7951,.6193,0;8.0262,9.6417,0;7.2144,9.0577,0;7.3283,9.7556,0;6.7832,7.7619,0;7.0867,6.8091,0;6.4585,7.1337,0;8.2572,4.2466,0;
Duplicates	DB15245
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15245.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15245.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15245.sdf