CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195623_t0 (2538359)

Formula C₂₄H₁₆ClF₄N₅O₄

MW 549.87

InChIKey VVDJYIAJESZILK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 59

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 1

XLogP3 0

XLogP 3.14

logP 5.9892

PSA 112.13

MR 135.62

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.68438

PM7_Total_Energy_ev -7400.78289

PM7_Electronic_Energy_ev -58450.1941

PM7_Dipole_Debye 5.02417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.554

PM7_LUMO_Energy_ev -1.957

PM7_COSMO_Area_square_ang 481.22

PM7_COSMO_Volue_cubic_ang 564.52

PM7_Electron_Affinity_ev 1.957

PM7_Ionization_Energy_ev 9.554

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -5.7555

PM7_Electronigativity_ev 5.7555

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 4.360376497301567

OPENEYE_Name [4-[6-chloro-8-fluoro-7-[4-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]-(5-nitro-2-furyl)methanone

SMILES c1cc(ccc1c2c(c3c(cc2Cl)c(ncn3)N4CCN(CC4)C(=O)c5ccc(o5)[N+](=O)[O-])F)C(F)(F)F

Canonical_SMILES Clc1cc2c(ncnc2c(c1c1ccc(cc1)C(F)(F)F)F)N1CCN(CC1)C(=O)c1ccc(o1)[N](=O)O

InChI 1/C24H16ClF4N5O4/c25-16-11-15-21(20(26)19(16)13-1-3-14(4-2-13)24(27,28)29)30-12-31-22(15)32-7-9-33(10-8-32)23(35)17-5-6-18(38-17)34(36)37/h1-6,11-12H,7-10H2

InChI_3D 1S/C24H17ClF4N5O4/c25-16-11-15-21(20(26)19(16)13-1-3-14(4-2-13)24(27,28)29)30-12-31-22(15)32-7-9-33(10-8-32)23(35)17-5-6-18(38-17)34(36)37/h1-6,11-12H,7-10H2,(H,36,37)

AuxInfo 1/0/N:1,2,3,4,5,6,20,21,22,23,7,8,10,12,9,15,16,18,11,14,13,17,19,24,38,34,35,36,37,25,26,27,28,29,31,30,32,33/E:(1,2)(3,4)(7,8)(9,10)(27,28,29)(36,37)/CRV:34.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOFFFFClHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;d7;s1d2;s10;s3d4;s9;s11d13;s7d11;d5;s9;d6;s16;;;s20;s21;s12;d8s13;s8d17;s17s20s21;s19s22s23;s18;s29;d19;d29;s16s18;s14;s24;s24;s24;s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-1.7306,.998,0;-.8675,2.5031,0;-2.6026,1.498,0;-1.7395,3.0031,0;.8252,-5.3495,0;.1547,-6.0934,0;.8679,-.4977,0;3.4735,1.0079,0;1.7371,0,0;-.8675,1.5031,0;0,1.0056,0;-2.6115,2.5031,0;1.7358,1.0056,0;.8679,1.5135,0;;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;-3.479,3.0006,0;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;.8679,2.5135,0;-3.9764,2.1331,0;-2.9815,3.8681,0;-4.3465,3.498,0;-.8653,-.5013,0;-1.7284,.498,0;-.4349,2.7537,0;-3.0341,1.2455,0;-1.7395,3.5031,0;.7221,-4.8602,0;-.3425,-6.0403,0;.8677,-.9977,0;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 CHEMBL5195623_t0;CHEMBL5195623_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195623_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195623_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195623_t0.sdf

Formula	C₂₄H₁₆ClF₄N₅O₄
MW	549.87
InChIKey	VVDJYIAJESZILK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	59
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	1
XLogP3	0
XLogP	3.14
logP	5.9892
PSA	112.13
MR	135.62
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.68438
PM7_Total_Energy_ev	-7400.78289
PM7_Electronic_Energy_ev	-58450.1941
PM7_Dipole_Debye	5.02417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.554
PM7_LUMO_Energy_ev	-1.957
PM7_COSMO_Area_square_ang	481.22
PM7_COSMO_Volue_cubic_ang	564.52
PM7_Electron_Affinity_ev	1.957
PM7_Ionization_Energy_ev	9.554
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-5.7555
PM7_Electronigativity_ev	5.7555
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	4.360376497301567
OPENEYE_Name	[4-[6-chloro-8-fluoro-7-[4-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]-(5-nitro-2-furyl)methanone
SMILES	c1cc(ccc1c2c(c3c(cc2Cl)c(ncn3)N4CCN(CC4)C(=O)c5ccc(o5)[N+](=O)[O-])F)C(F)(F)F
Canonical_SMILES	Clc1cc2c(ncnc2c(c1c1ccc(cc1)C(F)(F)F)F)N1CCN(CC1)C(=O)c1ccc(o1)[N](=O)O
InChI	1/C24H16ClF4N5O4/c25-16-11-15-21(20(26)19(16)13-1-3-14(4-2-13)24(27,28)29)30-12-31-22(15)32-7-9-33(10-8-32)23(35)17-5-6-18(38-17)34(36)37/h1-6,11-12H,7-10H2
InChI_3D	1S/C24H17ClF4N5O4/c25-16-11-15-21(20(26)19(16)13-1-3-14(4-2-13)24(27,28)29)30-12-31-22(15)32-7-9-33(10-8-32)23(35)17-5-6-18(38-17)34(36)37/h1-6,11-12H,7-10H2,(H,36,37)
AuxInfo	1/0/N:1,2,3,4,5,6,20,21,22,23,7,8,10,12,9,15,16,18,11,14,13,17,19,24,38,34,35,36,37,25,26,27,28,29,31,30,32,33/E:(1,2)(3,4)(7,8)(9,10)(27,28,29)(36,37)/CRV:34.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOFFFFClHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;d7;s1d2;s10;s3d4;s9;s11d13;s7d11;d5;s9;d6;s16;;;s20;s21;s12;d8s13;s8d17;s17s20s21;s19s22s23;s18;s29;d19;d29;s16s18;s14;s24;s24;s24;s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-1.7306,.998,0;-.8675,2.5031,0;-2.6026,1.498,0;-1.7395,3.0031,0;.8252,-5.3495,0;.1547,-6.0934,0;.8679,-.4977,0;3.4735,1.0079,0;1.7371,0,0;-.8675,1.5031,0;0,1.0056,0;-2.6115,2.5031,0;1.7358,1.0056,0;.8679,1.5135,0;;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;-3.479,3.0006,0;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;.8679,2.5135,0;-3.9764,2.1331,0;-2.9815,3.8681,0;-4.3465,3.498,0;-.8653,-.5013,0;-1.7284,.498,0;-.4349,2.7537,0;-3.0341,1.2455,0;-1.7395,3.5031,0;.7221,-4.8602,0;-.3425,-6.0403,0;.8677,-.9977,0;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	CHEMBL5195623_t0;CHEMBL5195623_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195623_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195623_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195623_t0.sdf