CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198390_t0 (2541312)

Formula C₂₃H₁₆ClF₂N₅O₄

MW 499.86

InChIKey FDIUSBGQKBNYSU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 5.1095

PSA 112.13

MR 130.576

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.57982

PM7_Total_Energy_ev -6346.08759

PM7_Electronic_Energy_ev -51102.99688

PM7_Dipole_Debye 3.23109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev -1.876

PM7_COSMO_Area_square_ang 449.02

PM7_COSMO_Volue_cubic_ang 526.32

PM7_Electron_Affinity_ev 1.876

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 7.46

PM7_Global_Hardness_ev 3.73

PM7_Global_Softness_ev 0.2680965147453083

PM7_Chemical_Potential_ev -5.606

PM7_Electronigativity_ev 5.606

PM7_Back_Donation_Energy_ev -0.9325

PM7_Electrophilicity_ev 4.212766219839142

OPENEYE_Name [4-[6-chloro-7-(2,4-difluorophenyl)quinazolin-4-yl]piperazin-1-yl]-(5-nitro-2-furyl)methanone

SMILES c1cc(cc(c1c2cc3c(cc2Cl)c(ncn3)N4CCN(CC4)C(=O)c5ccc(o5)[N+](=O)[O-])F)F

Canonical_SMILES Fc1ccc(c(c1)F)c1cc2ncnc(c2cc1Cl)N1CCN(CC1)C(=O)c1ccc(o1)[N](=O)O

InChI 1/C23H16ClF2N5O4/c24-17-10-16-19(11-15(17)14-2-1-13(25)9-18(14)26)27-12-28-22(16)29-5-7-30(8-6-29)23(32)20-3-4-21(35-20)31(33)34/h1-4,9-12H,5-8H2

InChI_3D 1S/C23H17ClF2N5O4/c24-17-10-16-19(11-15(17)14-2-1-13(25)9-18(14)26)27-12-28-22(16)29-5-7-30(8-6-29)23(32)20-3-4-21(35-20)31(33)34/h1-4,9-12H,5-8H2,(H,33,34)

AuxInfo 1/0/N:2,1,3,4,20,21,22,23,7,5,6,8,13,10,11,9,15,14,12,16,18,17,19,35,33,34,24,25,26,27,28,30,29,31,32/E:(5,6)(7,8)(33,34)/CRV:31.5/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOFFClHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;d5;s1;s6s10;d6s9;s2d7;s7d10;s5d11;d3;s9;d4;s16;;;s20;s21;d8s12;s8d17;s17s20s21;s19s22s23;s18;s28;d19;d28;s16s18;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-.8675,2.5083,0;-1.735,3.0058,0;.8252,-5.3495,0;.1547,-6.0934,0;.8679,-.4977,0;.8679,1.5135,0;-2.6025,1.5031,0;3.4735,1.0079,0;1.7371,0,0;-.8675,1.5031,0;0,1.0056,0;1.7358,1.0056,0;-2.6025,2.5083,0;-1.735,.9954,0;;1.7374,-5.759,0;2.6038,-.4989,0;.6529,-6.9623,0;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;.2445,-7.875,0;.8307,-8.6852,0;3.4694,-5.7592,0;-.7502,-7.9777,0;1.6358,-6.7542,0;-3.4678,3.0095,0;-1.735,-.0046,0;-.8653,-.5013,0;-.4348,2.7589,0;-1.735,3.5058,0;.7221,-4.8602,0;-.3425,-6.0403,0;.8677,-.9977,0;.8679,2.0135,0;-3.0362,1.2544,0;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;

Duplicates CHEMBL5198390_t0;CHEMBL5198390_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198390_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198390_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198390_t0.sdf

Formula	C₂₃H₁₆ClF₂N₅O₄
MW	499.86
InChIKey	FDIUSBGQKBNYSU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	5.1095
PSA	112.13
MR	130.576
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.57982
PM7_Total_Energy_ev	-6346.08759
PM7_Electronic_Energy_ev	-51102.99688
PM7_Dipole_Debye	3.23109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	-1.876
PM7_COSMO_Area_square_ang	449.02
PM7_COSMO_Volue_cubic_ang	526.32
PM7_Electron_Affinity_ev	1.876
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	7.46
PM7_Global_Hardness_ev	3.73
PM7_Global_Softness_ev	0.2680965147453083
PM7_Chemical_Potential_ev	-5.606
PM7_Electronigativity_ev	5.606
PM7_Back_Donation_Energy_ev	-0.9325
PM7_Electrophilicity_ev	4.212766219839142
OPENEYE_Name	[4-[6-chloro-7-(2,4-difluorophenyl)quinazolin-4-yl]piperazin-1-yl]-(5-nitro-2-furyl)methanone
SMILES	c1cc(cc(c1c2cc3c(cc2Cl)c(ncn3)N4CCN(CC4)C(=O)c5ccc(o5)[N+](=O)[O-])F)F
Canonical_SMILES	Fc1ccc(c(c1)F)c1cc2ncnc(c2cc1Cl)N1CCN(CC1)C(=O)c1ccc(o1)[N](=O)O
InChI	1/C23H16ClF2N5O4/c24-17-10-16-19(11-15(17)14-2-1-13(25)9-18(14)26)27-12-28-22(16)29-5-7-30(8-6-29)23(32)20-3-4-21(35-20)31(33)34/h1-4,9-12H,5-8H2
InChI_3D	1S/C23H17ClF2N5O4/c24-17-10-16-19(11-15(17)14-2-1-13(25)9-18(14)26)27-12-28-22(16)29-5-7-30(8-6-29)23(32)20-3-4-21(35-20)31(33)34/h1-4,9-12H,5-8H2,(H,33,34)
AuxInfo	1/0/N:2,1,3,4,20,21,22,23,7,5,6,8,13,10,11,9,15,14,12,16,18,17,19,35,33,34,24,25,26,27,28,30,29,31,32/E:(5,6)(7,8)(33,34)/CRV:31.5/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOFFClHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;d5;s1;s6s10;d6s9;s2d7;s7d10;s5d11;d3;s9;d4;s16;;;s20;s21;d8s12;s8d17;s17s20s21;s19s22s23;s18;s28;d19;d28;s16s18;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-.8675,2.5083,0;-1.735,3.0058,0;.8252,-5.3495,0;.1547,-6.0934,0;.8679,-.4977,0;.8679,1.5135,0;-2.6025,1.5031,0;3.4735,1.0079,0;1.7371,0,0;-.8675,1.5031,0;0,1.0056,0;1.7358,1.0056,0;-2.6025,2.5083,0;-1.735,.9954,0;;1.7374,-5.759,0;2.6038,-.4989,0;.6529,-6.9623,0;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;.2445,-7.875,0;.8307,-8.6852,0;3.4694,-5.7592,0;-.7502,-7.9777,0;1.6358,-6.7542,0;-3.4678,3.0095,0;-1.735,-.0046,0;-.8653,-.5013,0;-.4348,2.7589,0;-1.735,3.5058,0;.7221,-4.8602,0;-.3425,-6.0403,0;.8677,-.9977,0;.8679,2.0135,0;-3.0362,1.2544,0;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;
Duplicates	CHEMBL5198390_t0;CHEMBL5198390_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198390_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198390_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198390_t0.sdf