CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196321_t0 (2539091)

Formula C₂₄H₁₉Cl₂N₅O₅

MW 528.35

InChIKey XWCPNCCXJSAHKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.58

logP 5.4933

PSA 121.36

MR 142.162

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.90905

PM7_Total_Energy_ev -6140.15418

PM7_Electronic_Energy_ev -52945.79114

PM7_Dipole_Debye 4.48259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -1.83

PM7_COSMO_Area_square_ang 478.84

PM7_COSMO_Volue_cubic_ang 567.85

PM7_Electron_Affinity_ev 1.83

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 7.396

PM7_Global_Hardness_ev 3.698

PM7_Global_Softness_ev 0.2704164413196322

PM7_Chemical_Potential_ev -5.528

PM7_Electronigativity_ev 5.528

PM7_Back_Donation_Energy_ev -0.9245

PM7_Electrophilicity_ev 4.131798810167658

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

SMILES c1cc(c(cc1OC)c2cc3c(cc2Cl)c(ncn3)N4CCN(CC4)C(=O)c5ccc(o5)[N+](=O)[O-])Cl

Canonical_SMILES COc1ccc(c(c1)c1cc2ncnc(c2cc1Cl)N1CCN(CC1)C(=O)c1ccc(o1)[N](=O)O)Cl

InChI 1/C24H19Cl2N5O5/c1-35-14-2-3-18(25)15(10-14)16-12-20-17(11-19(16)26)23(28-13-27-20)29-6-8-30(9-7-29)24(32)21-4-5-22(36-21)31(33)34/h2-5,10-13H,6-9H2,1H3

InChI_3D 1S/C24H20Cl2N5O5/c1-35-14-2-3-18(25)15(10-14)16-12-20-17(11-19(16)26)23(28-13-27-20)29-6-8-30(9-7-29)24(32)21-4-5-22(36-21)31(33)34/h2-5,10-13H,6-9H2,1H3,(H,33,34)

AuxInfo 1/0/N:24,1,2,3,4,20,21,22,23,7,5,6,8,13,11,10,9,14,15,12,16,18,17,19,35,36,25,26,27,28,29,31,30,32,34,33/E:(6,7)(8,9)(33,34)/CRV:31.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;d5;s6;s7s10;d6s9;s1d7;s2d11;s5d10;d3;s9;d4;s16;;;s20;s21;;d8s12;s8d17;s17s20s21;s19s22s23;s18;s29;d19;d29;s16s18;s13s24;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;.8679,1.5135,0;-1.735,.9953,0;3.4735,1.0079,0;1.7371,0,0;0,1.0056,0;-.8675,1.5031,0;1.7358,1.0056,0;-2.6026,1.4928,0;-.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;-3.4598,-.0123,0;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;-3.4657,.9877,0;-.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;.8679,2.0135,0;-1.7328,.4953,0;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;-2.9598,-.0094,0;-3.9598,-.0152,0;-3.4568,-.5123,0;

Duplicates CHEMBL5196321_t0;CHEMBL5196321_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196321_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196321_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196321_t0.sdf

Formula	C₂₄H₁₉Cl₂N₅O₅
MW	528.35
InChIKey	XWCPNCCXJSAHKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.58
logP	5.4933
PSA	121.36
MR	142.162
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.90905
PM7_Total_Energy_ev	-6140.15418
PM7_Electronic_Energy_ev	-52945.79114
PM7_Dipole_Debye	4.48259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-1.83
PM7_COSMO_Area_square_ang	478.84
PM7_COSMO_Volue_cubic_ang	567.85
PM7_Electron_Affinity_ev	1.83
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	7.396
PM7_Global_Hardness_ev	3.698
PM7_Global_Softness_ev	0.2704164413196322
PM7_Chemical_Potential_ev	-5.528
PM7_Electronigativity_ev	5.528
PM7_Back_Donation_Energy_ev	-0.9245
PM7_Electrophilicity_ev	4.131798810167658
OPENEYE_Name	[4-[6-chloro-7-(2-chloro-5-methoxy-phenyl)quinazolin-4-yl]piperazin-1-yl]-(5-nitro-2-furyl)methanone
SMILES	c1cc(c(cc1OC)c2cc3c(cc2Cl)c(ncn3)N4CCN(CC4)C(=O)c5ccc(o5)[N+](=O)[O-])Cl
Canonical_SMILES	COc1ccc(c(c1)c1cc2ncnc(c2cc1Cl)N1CCN(CC1)C(=O)c1ccc(o1)[N](=O)O)Cl
InChI	1/C24H19Cl2N5O5/c1-35-14-2-3-18(25)15(10-14)16-12-20-17(11-19(16)26)23(28-13-27-20)29-6-8-30(9-7-29)24(32)21-4-5-22(36-21)31(33)34/h2-5,10-13H,6-9H2,1H3
InChI_3D	1S/C24H20Cl2N5O5/c1-35-14-2-3-18(25)15(10-14)16-12-20-17(11-19(16)26)23(28-13-27-20)29-6-8-30(9-7-29)24(32)21-4-5-22(36-21)31(33)34/h2-5,10-13H,6-9H2,1H3,(H,33,34)
AuxInfo	1/0/N:24,1,2,3,4,20,21,22,23,7,5,6,8,13,11,10,9,14,15,12,16,18,17,19,35,36,25,26,27,28,29,31,30,32,34,33/E:(6,7)(8,9)(33,34)/CRV:31.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;d5;s6;s7s10;d6s9;s1d7;s2d11;s5d10;d3;s9;d4;s16;;;s20;s21;;d8s12;s8d17;s17s20s21;s19s22s23;s18;s29;d19;d29;s16s18;s13s24;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;.8679,1.5135,0;-1.735,.9953,0;3.4735,1.0079,0;1.7371,0,0;0,1.0056,0;-.8675,1.5031,0;1.7358,1.0056,0;-2.6026,1.4928,0;-.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;-3.4598,-.0123,0;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;-3.4657,.9877,0;-.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;.8679,2.0135,0;-1.7328,.4953,0;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;-2.9598,-.0094,0;-3.9598,-.0152,0;-3.4568,-.5123,0;
Duplicates	CHEMBL5196321_t0;CHEMBL5196321_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196321_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196321_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196321_t0.sdf