CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192682 (2535101)

Formula C₂₄H₁₉Cl₂FN₄O₃

MW 501.35

InChIKey ZSVBMMYCXJARGR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.04

logP 5.3096

PSA 71.7

MR 134.879

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.16581

PM7_Total_Energy_ev -5832.04337

PM7_Electronic_Energy_ev -49394.65074

PM7_Dipole_Debye 6.74596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev -1.583

PM7_COSMO_Area_square_ang 459.81

PM7_COSMO_Volue_cubic_ang 540.24

PM7_Electron_Affinity_ev 1.583

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -5.3815

PM7_Electronigativity_ev 5.3815

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 3.8121024417533236

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

SMILES c1cc(oc1)C(=O)N2CCN(CC2)c3c4cc(c(c(c4ncn3)F)c5cc(ccc5OC)Cl)Cl

Canonical_SMILES COc1ccc(cc1c1c(Cl)cc2c(c1F)ncnc2N1CCN(CC1)C(=O)c1ccco1)Cl

InChI 1/C24H19Cl2FN4O3/c1-33-18-5-4-14(25)11-15(18)20-17(26)12-16-22(21(20)27)28-13-29-23(16)30-6-8-31(9-7-30)24(32)19-3-2-10-34-19/h2-5,10-13H,6-9H2,1H3

InChI_3D 1S/C24H19Cl2FN4O3/c1-33-18-5-4-14(25)11-15(18)20-17(26)12-16-22(21(20)27)28-13-29-23(16)30-6-8-31(9-7-30)24(32)19-3-2-10-34-19/h2-5,10-13H,6-9H2,1H3

AuxInfo 1/0/N:24,1,4,3,2,20,21,22,23,7,6,5,8,15,10,9,16,13,17,11,14,12,18,19,33,34,32,25,26,27,28,29,31,30/E:(6,7)(8,9)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFClClHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;;d1;;d5;s6;s10;s9;s2d10;s11d12;s3d6;s5d11;d4;s9;s17;;;s20;s21;;d8s12;s8d18;s18s20s21;s19s22s23;d19;s7s17;s13s24;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:.6523,-6.9645,0;-2.6025,1.4954,0;-2.6069,2.5006,0;1.6316,-6.755,0;.8679,-.4977,0;-.8719,2.5082,0;.1534,-6.0979,0;3.4735,1.0079,0;1.7371,0,0;-.8675,1.5031,0;0,1.0056,0;1.7358,1.0056,0;-1.7328,1.0018,0;.8679,1.5135,0;-1.7416,3.0121,0;;1.7374,-5.759,0;2.6038,-.4989,0;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;-2.5922,-.502,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;.8193,-5.3513,0;-1.7284,.0018,0;.8679,2.5135,0;-1.746,4.0121,0;-.8653,-.5013,0;.4489,-7.4213,0;-3.034,1.2429,0;-3.0417,2.7475,0;2.0032,-7.0895,0;.8677,-.9977,0;-.4392,2.7589,0;-.3439,-6.0465,0;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;-2.8441,-.0701,0;-2.3403,-.9339,0;-3.0241,-.7539,0;

Duplicates CHEMBL5192682

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192682.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192682.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192682.sdf

Formula	C₂₄H₁₉Cl₂FN₄O₃
MW	501.35
InChIKey	ZSVBMMYCXJARGR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.04
logP	5.3096
PSA	71.7
MR	134.879
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.16581
PM7_Total_Energy_ev	-5832.04337
PM7_Electronic_Energy_ev	-49394.65074
PM7_Dipole_Debye	6.74596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	-1.583
PM7_COSMO_Area_square_ang	459.81
PM7_COSMO_Volue_cubic_ang	540.24
PM7_Electron_Affinity_ev	1.583
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-5.3815
PM7_Electronigativity_ev	5.3815
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	3.8121024417533236
OPENEYE_Name	[4-[6-chloro-7-(5-chloro-2-methoxy-phenyl)-8-fluoro-quinazolin-4-yl]piperazin-1-yl]-(2-furyl)methanone
SMILES	c1cc(oc1)C(=O)N2CCN(CC2)c3c4cc(c(c(c4ncn3)F)c5cc(ccc5OC)Cl)Cl
Canonical_SMILES	COc1ccc(cc1c1c(Cl)cc2c(c1F)ncnc2N1CCN(CC1)C(=O)c1ccco1)Cl
InChI	1/C24H19Cl2FN4O3/c1-33-18-5-4-14(25)11-15(18)20-17(26)12-16-22(21(20)27)28-13-29-23(16)30-6-8-31(9-7-30)24(32)19-3-2-10-34-19/h2-5,10-13H,6-9H2,1H3
InChI_3D	1S/C24H19Cl2FN4O3/c1-33-18-5-4-14(25)11-15(18)20-17(26)12-16-22(21(20)27)28-13-29-23(16)30-6-8-31(9-7-30)24(32)19-3-2-10-34-19/h2-5,10-13H,6-9H2,1H3
AuxInfo	1/0/N:24,1,4,3,2,20,21,22,23,7,6,5,8,15,10,9,16,13,17,11,14,12,18,19,33,34,32,25,26,27,28,29,31,30/E:(6,7)(8,9)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFClClHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;;d1;;d5;s6;s10;s9;s2d10;s11d12;s3d6;s5d11;d4;s9;s17;;;s20;s21;;d8s12;s8d18;s18s20s21;s19s22s23;d19;s7s17;s13s24;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:.6523,-6.9645,0;-2.6025,1.4954,0;-2.6069,2.5006,0;1.6316,-6.755,0;.8679,-.4977,0;-.8719,2.5082,0;.1534,-6.0979,0;3.4735,1.0079,0;1.7371,0,0;-.8675,1.5031,0;0,1.0056,0;1.7358,1.0056,0;-1.7328,1.0018,0;.8679,1.5135,0;-1.7416,3.0121,0;;1.7374,-5.759,0;2.6038,-.4989,0;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;-2.5922,-.502,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;.8193,-5.3513,0;-1.7284,.0018,0;.8679,2.5135,0;-1.746,4.0121,0;-.8653,-.5013,0;.4489,-7.4213,0;-3.034,1.2429,0;-3.0417,2.7475,0;2.0032,-7.0895,0;.8677,-.9977,0;-.4392,2.7589,0;-.3439,-6.0465,0;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;-2.8441,-.0701,0;-2.3403,-.9339,0;-3.0241,-.7539,0;
Duplicates	CHEMBL5192682
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192682.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192682.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192682.sdf