CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189373_t0 (2531434)

Formula C₂₄H₁₉ClFN₅O₄

MW 495.9

InChIKey NIORPHMLEUVXQG-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 -1.8148

PM7_Total_Energy_ev -6044.04414

PM7_Electronic_Energy_ev -50843.36113

PM7_Dipole_Debye 2.43335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev -1.86

PM7_COSMO_Area_square_ang 459.97

PM7_COSMO_Volue_cubic_ang 537.3

PM7_Electron_Affinity_ev 1.86

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 7.362

PM7_Global_Hardness_ev 3.681

PM7_Global_Softness_ev 0.271665308340125

PM7_Chemical_Potential_ev -5.541

PM7_Electronigativity_ev 5.541

PM7_Back_Donation_Energy_ev -0.92025

PM7_Electrophilicity_ev 4.170426650366748

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

SMILES c1cc(c(cc1C)c2cc3c(cc2Cl)c(ncn3)N4CCN(CC4)C(=O)c5ccc(o5)[N+](=O)[O-])F

Canonical_SMILES Cc1ccc(c(c1)c1cc2ncnc(c2cc1Cl)N1CCN(CC1)C(=O)c1ccc(o1)[N](=O)O)F

InChI 1/C24H19ClFN5O4/c1-14-2-3-19(26)16(10-14)15-12-20-17(11-18(15)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/c1-14-2-3-19(26)16(10-14)15-12-20-17(11-18(15)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:24,1,2,3,4,20,21,22,23,6,5,7,8,12,11,10,9,15,14,13,16,18,17,19,35,34,25,26,27,28,29,31,30,32,33/E:(6,7)(8,9)(33,34)/CRV:31.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOFClHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;d5;s6;s7s10;s1d6;d7s9;s2d10;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:-2.6114,2.4928,0;-1.7438,3.0005,0;.8252,-5.3495,0;.1547,-6.0934,0;.8679,-.4977,0;-1.735,.9953,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;-.8675,1.5031,0;0,1.0056,0;-2.6026,1.4928,0;1.7358,1.0056,0;-.8675,2.5082,0;;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;-3.4657,.9877,0;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;-.0044,3.0133,0;-.8653,-.5013,0;-3.0462,2.7396,0;-1.7482,3.5005,0;.7221,-4.8602,0;-.3425,-6.0403,0;.8677,-.9977,0;-1.7328,.4953,0;.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;-3.2131,.5561,0;-3.7182,1.4192,0;-3.8972,.7351,0;

Duplicates CHEMBL5189373_t0;CHEMBL5189373_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189373_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189373_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189373_t0.sdf

Formula	C₂₄H₁₉ClFN₅O₄
MW	495.9
InChIKey	NIORPHMLEUVXQG-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	-1.8148
PM7_Total_Energy_ev	-6044.04414
PM7_Electronic_Energy_ev	-50843.36113
PM7_Dipole_Debye	2.43335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	-1.86
PM7_COSMO_Area_square_ang	459.97
PM7_COSMO_Volue_cubic_ang	537.3
PM7_Electron_Affinity_ev	1.86
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	7.362
PM7_Global_Hardness_ev	3.681
PM7_Global_Softness_ev	0.271665308340125
PM7_Chemical_Potential_ev	-5.541
PM7_Electronigativity_ev	5.541
PM7_Back_Donation_Energy_ev	-0.92025
PM7_Electrophilicity_ev	4.170426650366748
OPENEYE_Name	[4-[6-chloro-7-(2-fluoro-5-methyl-phenyl)quinazolin-4-yl]piperazin-1-yl]-(5-nitro-2-furyl)methanone
SMILES	c1cc(c(cc1C)c2cc3c(cc2Cl)c(ncn3)N4CCN(CC4)C(=O)c5ccc(o5)[N+](=O)[O-])F
Canonical_SMILES	Cc1ccc(c(c1)c1cc2ncnc(c2cc1Cl)N1CCN(CC1)C(=O)c1ccc(o1)[N](=O)O)F
InChI	1/C24H19ClFN5O4/c1-14-2-3-19(26)16(10-14)15-12-20-17(11-18(15)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/c1-14-2-3-19(26)16(10-14)15-12-20-17(11-18(15)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:24,1,2,3,4,20,21,22,23,6,5,7,8,12,11,10,9,15,14,13,16,18,17,19,35,34,25,26,27,28,29,31,30,32,33/E:(6,7)(8,9)(33,34)/CRV:31.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOFClHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;d5;s6;s7s10;s1d6;d7s9;s2d10;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:-2.6114,2.4928,0;-1.7438,3.0005,0;.8252,-5.3495,0;.1547,-6.0934,0;.8679,-.4977,0;-1.735,.9953,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;-.8675,1.5031,0;0,1.0056,0;-2.6026,1.4928,0;1.7358,1.0056,0;-.8675,2.5082,0;;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;-3.4657,.9877,0;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;-.0044,3.0133,0;-.8653,-.5013,0;-3.0462,2.7396,0;-1.7482,3.5005,0;.7221,-4.8602,0;-.3425,-6.0403,0;.8677,-.9977,0;-1.7328,.4953,0;.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;-3.2131,.5561,0;-3.7182,1.4192,0;-3.8972,.7351,0;
Duplicates	CHEMBL5189373_t0;CHEMBL5189373_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189373_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189373_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189373_t0.sdf