CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185029_t0 (2526782)

Formula C₂₂H₁₃ClFN₅O

MW 417.83

InChIKey DFOHWMIEAWVBSG-HIVOMVAKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.9

logP 5.0686

PSA 79.27

MR 117.746

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.67351

PM7_Total_Energy_ev -4833.69788

PM7_Electronic_Energy_ev -36348.38476

PM7_Dipole_Debye 7.19109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -1.681

PM7_COSMO_Area_square_ang 403.02

PM7_COSMO_Volue_cubic_ang 451.84

PM7_Electron_Affinity_ev 1.681

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 7.297

PM7_Global_Hardness_ev 3.6485

PM7_Global_Softness_ev 0.27408524050979854

PM7_Chemical_Potential_ev -5.3295

PM7_Electronigativity_ev 5.3295

PM7_Back_Donation_Energy_ev -0.912125

PM7_Electrophilicity_ev 3.8924996916541046

OPENEYE_Name (3~{Z})-3-[[4-(4-chlorophenyl)phthalazin-1-yl]hydrazono]-5-fluoro-indolin-2-one

SMILES c1ccc2c(c1)c(nnc2NN=C3c4cc(ccc4NC3=O)F)c5ccc(cc5)Cl

Canonical_SMILES Clc1ccc(cc1)c1nnc(c2c1cccc2)N/N=C/1C(=O)Nc2c1cc(F)cc2

InChI 1/C22H13ClFN5O/c23-13-7-5-12(6-8-13)19-15-3-1-2-4-16(15)21(28-26-19)29-27-20-17-11-14(24)9-10-18(17)25-22(20)30/h1-11H,(H,28,29)(H,25,27,30)/f/h25,29H

InChI_3D 1S/C22H13ClFN5O/c23-13-7-5-12(6-8-13)19-15-3-1-2-4-16(15)21(28-26-19)29-27-20-17-11-14(24)9-10-18(17)25-22(20)30/h1-11H,(H,28,29)(H,25,27,30)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,8,7,11,14,18,17,12,13,15,16,19,21,20,22,30,29,26,23,25,24,27,28/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNNNNOFClHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d7;d5;s6;;d3;d4s12;s5d6;s11;s7d15;s8d11;s9d10;s12s14;s13;s15;s21;d19;d20s23;w21;s16s22;s20s25;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s27;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7277,2.7519,0;3.4627,2.7565,0;4.6415,-6.3059,0;5.624,-6.0911,0;1.725,3.7571,0;3.46,3.7617,0;5.2632,-4.3928,0;1.7358,0,0;1.7371,-1.0057,0;2.5965,2.2567,0;4.2842,-4.5968,0;3.973,-5.5545,0;5.9348,-5.1345,0;2.5912,4.2671,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4695,-4.0047,0;2.6547,-4.5966,0;3.4735,.0022,0;3.4748,-1.0035,0;3.4696,-3.0047,0;2.9659,-5.5543,0;2.6037,-2.5046,0;1.7036,-4.2876,0;6.9127,-4.9253,0;2.5885,5.2671,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;1.2957,2.5001,0;3.896,2.507,0;4.4869,-6.7814,0;5.9596,-6.4617,0;1.2906,4.0046,0;3.8931,4.0116,0;5.418,-3.9174,0;2.672,-5.9588,0;2.1706,-2.7545,0;

Duplicates CHEMBL5185029_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185029_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185029_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185029_t0.sdf

Formula	C₂₂H₁₃ClFN₅O
MW	417.83
InChIKey	DFOHWMIEAWVBSG-HIVOMVAKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.9
logP	5.0686
PSA	79.27
MR	117.746
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.67351
PM7_Total_Energy_ev	-4833.69788
PM7_Electronic_Energy_ev	-36348.38476
PM7_Dipole_Debye	7.19109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-1.681
PM7_COSMO_Area_square_ang	403.02
PM7_COSMO_Volue_cubic_ang	451.84
PM7_Electron_Affinity_ev	1.681
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	7.297
PM7_Global_Hardness_ev	3.6485
PM7_Global_Softness_ev	0.27408524050979854
PM7_Chemical_Potential_ev	-5.3295
PM7_Electronigativity_ev	5.3295
PM7_Back_Donation_Energy_ev	-0.912125
PM7_Electrophilicity_ev	3.8924996916541046
OPENEYE_Name	(3~{Z})-3-[[4-(4-chlorophenyl)phthalazin-1-yl]hydrazono]-5-fluoro-indolin-2-one
SMILES	c1ccc2c(c1)c(nnc2NN=C3c4cc(ccc4NC3=O)F)c5ccc(cc5)Cl
Canonical_SMILES	Clc1ccc(cc1)c1nnc(c2c1cccc2)N/N=C/1C(=O)Nc2c1cc(F)cc2
InChI	1/C22H13ClFN5O/c23-13-7-5-12(6-8-13)19-15-3-1-2-4-16(15)21(28-26-19)29-27-20-17-11-14(24)9-10-18(17)25-22(20)30/h1-11H,(H,28,29)(H,25,27,30)/f/h25,29H
InChI_3D	1S/C22H13ClFN5O/c23-13-7-5-12(6-8-13)19-15-3-1-2-4-16(15)21(28-26-19)29-27-20-17-11-14(24)9-10-18(17)25-22(20)30/h1-11H,(H,28,29)(H,25,27,30)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,8,7,11,14,18,17,12,13,15,16,19,21,20,22,30,29,26,23,25,24,27,28/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNNNNOFClHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d7;d5;s6;;d3;d4s12;s5d6;s11;s7d15;s8d11;s9d10;s12s14;s13;s15;s21;d19;d20s23;w21;s16s22;s20s25;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s27;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7277,2.7519,0;3.4627,2.7565,0;4.6415,-6.3059,0;5.624,-6.0911,0;1.725,3.7571,0;3.46,3.7617,0;5.2632,-4.3928,0;1.7358,0,0;1.7371,-1.0057,0;2.5965,2.2567,0;4.2842,-4.5968,0;3.973,-5.5545,0;5.9348,-5.1345,0;2.5912,4.2671,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4695,-4.0047,0;2.6547,-4.5966,0;3.4735,.0022,0;3.4748,-1.0035,0;3.4696,-3.0047,0;2.9659,-5.5543,0;2.6037,-2.5046,0;1.7036,-4.2876,0;6.9127,-4.9253,0;2.5885,5.2671,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;1.2957,2.5001,0;3.896,2.507,0;4.4869,-6.7814,0;5.9596,-6.4617,0;1.2906,4.0046,0;3.8931,4.0116,0;5.418,-3.9174,0;2.672,-5.9588,0;2.1706,-2.7545,0;
Duplicates	CHEMBL5185029_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185029_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185029_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185029_t0.sdf