CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100523 (539)

Formula C₂₅H₂₁F₂N₅O₂

MW 461.47

InChIKey PSVGRAFQKMMMBG-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 5.1303

PSA 70.59

MR 131.646

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.22336

PM7_Total_Energy_ev -5805.36014

PM7_Electronic_Energy_ev -46348.21999

PM7_Dipole_Debye 2.68524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -1.739

PM7_COSMO_Area_square_ang 453.66

PM7_COSMO_Volue_cubic_ang 519.43

PM7_Electron_Affinity_ev 1.739

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 6.952

PM7_Global_Hardness_ev 3.476

PM7_Global_Softness_ev 0.28768699654775604

PM7_Chemical_Potential_ev -5.215

PM7_Electronigativity_ev 5.215

PM7_Back_Donation_Energy_ev -0.869

PM7_Electrophilicity_ev 3.9120001438434984

OPENEYE_Name 4-(6,7-difluoroquinazolin-4-yl)-~{N}-(4-phenoxyphenyl)piperazine-1-carboxamide

SMILES c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5cc(c(cc5ncn4)F)F

Canonical_SMILES O=C(N1CCN(CC1)c1ncnc2c1cc(F)c(c2)F)Nc1ccc(cc1)Oc1ccccc1

InChI 1/C25H21F2N5O2/c26-21-14-20-23(15-22(21)27)28-16-29-24(20)31-10-12-32(13-11-31)25(33)30-17-6-8-19(9-7-17)34-18-4-2-1-3-5-18/h1-9,14-16H,10-13H2,(H,30,33)/f/h30H

InChI_3D 1S/C25H21F2N5O2/c26-21-14-20-23(15-22(21)27)28-16-29-24(20)31-10-12-32(13-11-31)25(33)30-17-6-8-19(9-7-17)34-18-4-2-1-3-5-18/h1-9,14-16H,10-13H2,(H,30,33)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,22,23,24,25,10,11,12,15,16,17,13,18,19,14,20,21,33,34,26,27,30,28,29,31,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10;d11s13;s4d5;d6s7;s8d9;s10;s11d18;s13;;;;s22;s23;d12s14;s12d20;s20s22s23;s21s24s25;s15s21;d21;s16s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:.2124,-11.6495,0;.2096,-10.6495,0;1.0769,-12.1521,0;4.3368,-7.2567,0;2.6018,-7.2566,0;1.0801,-10.147,0;1.9475,-11.6496,0;4.3367,-8.2619,0;2.6017,-8.2618,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;1.9535,-10.6445,0;3.4692,-8.7696,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;1.7374,-5.759,0;3.4691,-9.7696,0;-.8653,-.5013,0;-.8675,1.5031,0;-.2207,-11.8995,0;-.2238,-10.4001,0;1.0762,-12.6521,0;4.7695,-7.0061,0;2.1692,-7.0059,0;1.0787,-9.647,0;2.3798,-11.9009,0;4.7705,-8.5107,0;2.168,-8.5105,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;3.9025,-5.5092,0;

Duplicates CHEMBL100523

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100523.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100523.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100523.sdf

Formula	C₂₅H₂₁F₂N₅O₂
MW	461.47
InChIKey	PSVGRAFQKMMMBG-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	5.1303
PSA	70.59
MR	131.646
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.22336
PM7_Total_Energy_ev	-5805.36014
PM7_Electronic_Energy_ev	-46348.21999
PM7_Dipole_Debye	2.68524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-1.739
PM7_COSMO_Area_square_ang	453.66
PM7_COSMO_Volue_cubic_ang	519.43
PM7_Electron_Affinity_ev	1.739
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	6.952
PM7_Global_Hardness_ev	3.476
PM7_Global_Softness_ev	0.28768699654775604
PM7_Chemical_Potential_ev	-5.215
PM7_Electronigativity_ev	5.215
PM7_Back_Donation_Energy_ev	-0.869
PM7_Electrophilicity_ev	3.9120001438434984
OPENEYE_Name	4-(6,7-difluoroquinazolin-4-yl)-~{N}-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILES	c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5cc(c(cc5ncn4)F)F
Canonical_SMILES	O=C(N1CCN(CC1)c1ncnc2c1cc(F)c(c2)F)Nc1ccc(cc1)Oc1ccccc1
InChI	1/C25H21F2N5O2/c26-21-14-20-23(15-22(21)27)28-16-29-24(20)31-10-12-32(13-11-31)25(33)30-17-6-8-19(9-7-17)34-18-4-2-1-3-5-18/h1-9,14-16H,10-13H2,(H,30,33)/f/h30H
InChI_3D	1S/C25H21F2N5O2/c26-21-14-20-23(15-22(21)27)28-16-29-24(20)31-10-12-32(13-11-31)25(33)30-17-6-8-19(9-7-17)34-18-4-2-1-3-5-18/h1-9,14-16H,10-13H2,(H,30,33)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,22,23,24,25,10,11,12,15,16,17,13,18,19,14,20,21,33,34,26,27,30,28,29,31,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10;d11s13;s4d5;d6s7;s8d9;s10;s11d18;s13;;;;s22;s23;d12s14;s12d20;s20s22s23;s21s24s25;s15s21;d21;s16s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:.2124,-11.6495,0;.2096,-10.6495,0;1.0769,-12.1521,0;4.3368,-7.2567,0;2.6018,-7.2566,0;1.0801,-10.147,0;1.9475,-11.6496,0;4.3367,-8.2619,0;2.6017,-8.2618,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;1.9535,-10.6445,0;3.4692,-8.7696,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;1.7374,-5.759,0;3.4691,-9.7696,0;-.8653,-.5013,0;-.8675,1.5031,0;-.2207,-11.8995,0;-.2238,-10.4001,0;1.0762,-12.6521,0;4.7695,-7.0061,0;2.1692,-7.0059,0;1.0787,-9.647,0;2.3798,-11.9009,0;4.7705,-8.5107,0;2.168,-8.5105,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;3.9025,-5.5092,0;
Duplicates	CHEMBL100523
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100523.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100523.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100523.sdf