CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191792_t0 (2534127)

Formula C₂₄H₁₉ClFN₅O₄

MW 495.9

InChIKey AKWPIZMQOJLYJD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

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 0

XLogP3 0

XLogP 2.54

logP 5.2788

PSA 112.13

MR 135.584

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.49478

PM7_Total_Energy_ev -6044.04046

PM7_Electronic_Energy_ev -50342.86396

PM7_Dipole_Debye 2.02286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev -1.886

PM7_COSMO_Area_square_ang 461.26

PM7_COSMO_Volue_cubic_ang 535.15

PM7_Electron_Affinity_ev 1.886

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 7.414

PM7_Global_Hardness_ev 3.707

PM7_Global_Softness_ev 0.2697599136768276

PM7_Chemical_Potential_ev -5.593

PM7_Electronigativity_ev 5.593

PM7_Back_Donation_Energy_ev -0.92675

PM7_Electrophilicity_ev 4.219267466954411

OPENEYE_Name [4-[6-chloro-7-(3-fluoro-4-methyl-phenyl)quinazolin-4-yl]piperazin-1-yl]-(5-nitro-2-furyl)methanone

SMILES c1cc(c(cc1c2cc3c(cc2Cl)c(ncn3)N4CCN(CC4)C(=O)c5ccc(o5)[N+](=O)[O-])F)C

Canonical_SMILES O=C(c1ccc(o1)[N](=O)O)N1CCN(CC1)c1ncnc2c1cc(Cl)c(c2)c1ccc(c(c1)F)C

InChI 1/C24H19ClFN5O4/c1-14-2-3-15(10-19(14)26)16-12-20-17(11-18(16)25)23(28-13-27-20)29-6-8-30(9-7-29)24(32)21-4-5-22(35-21)31(33)34/h2-5,10-13H,6-9H2,1H3

InChI_3D 1S/C24H20ClFN5O4/c1-14-2-3-15(10-19(14)26)16-12-20-17(11-18(16)25)23(28-13-27-20)29-6-8-30(9-7-29)24(32)21-4-5-22(35-21)31(33)34/h2-5,10-13H,6-9H2,1H3,(H,33,34)

AuxInfo 1/0/N:24,2,1,3,4,20,21,22,23,7,5,6,8,12,10,11,9,15,14,13,16,18,17,19,35,34,25,26,27,28,29,31,30,32,33/E:(6,7)(8,9)(33,34)/CRV:31.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOFClHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;d5;s1d7;s6s10;s2;d6s9;s7d12;s5d11;d3;s9;d4;s16;;;s20;s21;s12;d8s13;s8d17;s17s20s21;s19s22s23;s18;s29;d19;d29;s16s18;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:-1.7328,1.0018,0;-2.6025,1.4954,0;.8252,-5.3495,0;.1547,-6.0934,0;.8679,-.4977,0;.8679,1.5135,0;-.8719,2.5082,0;3.4735,1.0079,0;1.7371,0,0;-.8675,1.5031,0;0,1.0056,0;-2.6069,2.5006,0;1.7358,1.0056,0;-1.7416,3.0121,0;;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;-3.4766,2.9943,0;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;-1.746,4.0121,0;-.8653,-.5013,0;-1.7306,.5018,0;-3.034,1.2429,0;.7221,-4.8602,0;-.3425,-6.0403,0;.8677,-.9977,0;.8679,2.0135,0;-.4392,2.7589,0;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;-3.7234,2.5594,0;-3.2297,3.4291,0;-3.9114,3.2411,0;

Duplicates CHEMBL5191792_t0;CHEMBL5191792_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191792_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191792_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191792_t0.sdf

Formula	C₂₄H₁₉ClFN₅O₄
MW	495.9
InChIKey	AKWPIZMQOJLYJD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
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	0
XLogP3	0
XLogP	2.54
logP	5.2788
PSA	112.13
MR	135.584
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.49478
PM7_Total_Energy_ev	-6044.04046
PM7_Electronic_Energy_ev	-50342.86396
PM7_Dipole_Debye	2.02286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	-1.886
PM7_COSMO_Area_square_ang	461.26
PM7_COSMO_Volue_cubic_ang	535.15
PM7_Electron_Affinity_ev	1.886
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	7.414
PM7_Global_Hardness_ev	3.707
PM7_Global_Softness_ev	0.2697599136768276
PM7_Chemical_Potential_ev	-5.593
PM7_Electronigativity_ev	5.593
PM7_Back_Donation_Energy_ev	-0.92675
PM7_Electrophilicity_ev	4.219267466954411
OPENEYE_Name	[4-[6-chloro-7-(3-fluoro-4-methyl-phenyl)quinazolin-4-yl]piperazin-1-yl]-(5-nitro-2-furyl)methanone
SMILES	c1cc(c(cc1c2cc3c(cc2Cl)c(ncn3)N4CCN(CC4)C(=O)c5ccc(o5)[N+](=O)[O-])F)C
Canonical_SMILES	O=C(c1ccc(o1)[N](=O)O)N1CCN(CC1)c1ncnc2c1cc(Cl)c(c2)c1ccc(c(c1)F)C
InChI	1/C24H19ClFN5O4/c1-14-2-3-15(10-19(14)26)16-12-20-17(11-18(16)25)23(28-13-27-20)29-6-8-30(9-7-29)24(32)21-4-5-22(35-21)31(33)34/h2-5,10-13H,6-9H2,1H3
InChI_3D	1S/C24H20ClFN5O4/c1-14-2-3-15(10-19(14)26)16-12-20-17(11-18(16)25)23(28-13-27-20)29-6-8-30(9-7-29)24(32)21-4-5-22(35-21)31(33)34/h2-5,10-13H,6-9H2,1H3,(H,33,34)
AuxInfo	1/0/N:24,2,1,3,4,20,21,22,23,7,5,6,8,12,10,11,9,15,14,13,16,18,17,19,35,34,25,26,27,28,29,31,30,32,33/E:(6,7)(8,9)(33,34)/CRV:31.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOFClHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;d5;s1d7;s6s10;s2;d6s9;s7d12;s5d11;d3;s9;d4;s16;;;s20;s21;s12;d8s13;s8d17;s17s20s21;s19s22s23;s18;s29;d19;d29;s16s18;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:-1.7328,1.0018,0;-2.6025,1.4954,0;.8252,-5.3495,0;.1547,-6.0934,0;.8679,-.4977,0;.8679,1.5135,0;-.8719,2.5082,0;3.4735,1.0079,0;1.7371,0,0;-.8675,1.5031,0;0,1.0056,0;-2.6069,2.5006,0;1.7358,1.0056,0;-1.7416,3.0121,0;;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;-3.4766,2.9943,0;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;-1.746,4.0121,0;-.8653,-.5013,0;-1.7306,.5018,0;-3.034,1.2429,0;.7221,-4.8602,0;-.3425,-6.0403,0;.8677,-.9977,0;.8679,2.0135,0;-.4392,2.7589,0;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;-3.7234,2.5594,0;-3.2297,3.4291,0;-3.9114,3.2411,0;
Duplicates	CHEMBL5191792_t0;CHEMBL5191792_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191792_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191792_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191792_t0.sdf