CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185029_t1 (2526783)

Formula C₂₂H₁₃ClFN₅O

MW 417.83

InChIKey HZSTYJWAGWABLX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 6.6916

PSA 86.52

MR 114.44

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.59348

PM7_Total_Energy_ev -4832.43962

PM7_Electronic_Energy_ev -36607.13406

PM7_Dipole_Debye 10.75275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -1.406

PM7_COSMO_Area_square_ang 401.49

PM7_COSMO_Volue_cubic_ang 452.94

PM7_Electron_Affinity_ev 1.406

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 7.433

PM7_Global_Hardness_ev 3.7165

PM7_Global_Softness_ev 0.26907036189963673

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -0.929125

PM7_Electrophilicity_ev 3.530203988968115

OPENEYE_Name 3-[(~{E})-[4-(4-chlorophenyl)phthalazin-1-yl]azo]-5-fluoro-1~{H}-indol-2-ol

SMILES c1ccc2c(c1)c(nnc2N=Nc3c4cc(ccc4[nH]c3O)F)c5ccc(cc5)Cl

Canonical_SMILES Clc1ccc(cc1)c1nnc(c2c1cccc2)/N=N/c1c(O)[nH]c2c1cc(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/h1-11,25,30H

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/h1-11,25,30H/b29-27+

AuxInfo 1/0/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)/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNNNNOFClHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d7;d5;s6;;d3;d4s12;s5d6;s11;s7d15;s8d11;s9d10;s12s14;s13;s15;d21;d19;d20s23;s21;s16s22;s20w25;s22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s28;/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;1.332,-4.6222,0;

Duplicates CHEMBL5185029_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185029_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185029_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185029_t1.sdf

Formula	C₂₂H₁₃ClFN₅O
MW	417.83
InChIKey	HZSTYJWAGWABLX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	6.6916
PSA	86.52
MR	114.44
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.59348
PM7_Total_Energy_ev	-4832.43962
PM7_Electronic_Energy_ev	-36607.13406
PM7_Dipole_Debye	10.75275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-1.406
PM7_COSMO_Area_square_ang	401.49
PM7_COSMO_Volue_cubic_ang	452.94
PM7_Electron_Affinity_ev	1.406
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	7.433
PM7_Global_Hardness_ev	3.7165
PM7_Global_Softness_ev	0.26907036189963673
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-0.929125
PM7_Electrophilicity_ev	3.530203988968115
OPENEYE_Name	3-[(~{E})-[4-(4-chlorophenyl)phthalazin-1-yl]azo]-5-fluoro-1~{H}-indol-2-ol
SMILES	c1ccc2c(c1)c(nnc2N=Nc3c4cc(ccc4[nH]c3O)F)c5ccc(cc5)Cl
Canonical_SMILES	Clc1ccc(cc1)c1nnc(c2c1cccc2)/N=N/c1c(O)[nH]c2c1cc(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/h1-11,25,30H
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/h1-11,25,30H/b29-27+
AuxInfo	1/0/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)/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNNNNOFClHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d7;d5;s6;;d3;d4s12;s5d6;s11;s7d15;s8d11;s9d10;s12s14;s13;s15;d21;d19;d20s23;s21;s16s22;s20w25;s22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s28;/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;1.332,-4.6222,0;
Duplicates	CHEMBL5185029_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185029_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185029_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185029_t1.sdf