CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185693 (2527487)

Formula C₁₈H₁₀ClN₃O

MW 319.75

InChIKey APDYNBSXVINRQH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 37

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 3.6268

PSA 47.78

MR 91.057

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.46085

PM7_Total_Energy_ev -3465.40133

PM7_Electronic_Energy_ev -24477.92155

PM7_Dipole_Debye 2.1476

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.247

PM7_LUMO_Energy_ev -1.878

PM7_COSMO_Area_square_ang 307.13

PM7_COSMO_Volue_cubic_ang 338.68

PM7_Electron_Affinity_ev 1.878

PM7_Ionization_Energy_ev 9.247

PM7_Energy_Gap_ev 7.369

PM7_Global_Hardness_ev 3.6845

PM7_Global_Softness_ev 0.27140724657348353

PM7_Chemical_Potential_ev -5.5625

PM7_Electronigativity_ev 5.5625

PM7_Back_Donation_Energy_ev -0.921125

PM7_Electrophilicity_ev 4.198860937712037

OPENEYE_Name 16-chloro-3,11,21-triazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-one

SMILES c1ccc2c(c1)c(=O)n3c(n2)-c4c(cc5c(n4)cccc5Cl)C3

Canonical_SMILES Clc1cccc2c1cc1Cn3c(c1n2)nc1c(c3=O)cccc1

InChI 1/C18H10ClN3O/c19-13-5-3-7-15-12(13)8-10-9-22-17(16(10)20-15)21-14-6-2-1-4-11(14)18(22)23/h1-8H,9H2

InChI_3D 1S/C18H10ClN3O/c19-13-5-3-7-15-12(13)8-10-9-22-17(16(10)20-15)21-14-6-2-1-4-11(14)18(22)23/h1-8H,9H2

AuxInfo 1/0/N:1,2,3,4,7,6,5,8,18,11,10,9,14,13,12,15,17,16,23,19,20,21,22/rA:33nCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d8;d4;s8;s5s9;d6s10;d7s9;d11;s10;s15;s11;d12s15;s13d17;s16s17s18;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;/rC:;-.0014,-1.009,0;8.7062,-.9726,0;.8682,.5035,0;7.8357,-1.4818,0;.8704,-1.5127,0;8.6966,.0402,0;6.0859,.5202,0;6.9564,.0252,0;1.7408,.0045,0;5.222,.0166,0;6.9611,-.9837,0;1.7418,-1.004,0;7.8213,.5337,0;5.223,-.9888,0;2.6073,.5096,0;3.4827,-.9957,0;4.3475,.5248,0;6.0929,-1.4884,0;2.6142,-1.5052,0;3.4805,.013,0;2.602,1.5096,0;7.8122,1.5337,0;-.4331,.2499,0;-.4346,-1.2586,0;9.1411,-1.2193,0;.8667,1.0035,0;7.8386,-1.9818,0;.8715,-2.0127,0;9.1271,.2945,0;6.0832,1.0202,0;4.024,.906,0;4.6684,.9082,0;

Duplicates CHEMBL5185693

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185693.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185693.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185693.sdf

Formula	C₁₈H₁₀ClN₃O
MW	319.75
InChIKey	APDYNBSXVINRQH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	37
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	3.6268
PSA	47.78
MR	91.057
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.46085
PM7_Total_Energy_ev	-3465.40133
PM7_Electronic_Energy_ev	-24477.92155
PM7_Dipole_Debye	2.1476
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.247
PM7_LUMO_Energy_ev	-1.878
PM7_COSMO_Area_square_ang	307.13
PM7_COSMO_Volue_cubic_ang	338.68
PM7_Electron_Affinity_ev	1.878
PM7_Ionization_Energy_ev	9.247
PM7_Energy_Gap_ev	7.369
PM7_Global_Hardness_ev	3.6845
PM7_Global_Softness_ev	0.27140724657348353
PM7_Chemical_Potential_ev	-5.5625
PM7_Electronigativity_ev	5.5625
PM7_Back_Donation_Energy_ev	-0.921125
PM7_Electrophilicity_ev	4.198860937712037
OPENEYE_Name	16-chloro-3,11,21-triazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-one
SMILES	c1ccc2c(c1)c(=O)n3c(n2)-c4c(cc5c(n4)cccc5Cl)C3
Canonical_SMILES	Clc1cccc2c1cc1Cn3c(c1n2)nc1c(c3=O)cccc1
InChI	1/C18H10ClN3O/c19-13-5-3-7-15-12(13)8-10-9-22-17(16(10)20-15)21-14-6-2-1-4-11(14)18(22)23/h1-8H,9H2
InChI_3D	1S/C18H10ClN3O/c19-13-5-3-7-15-12(13)8-10-9-22-17(16(10)20-15)21-14-6-2-1-4-11(14)18(22)23/h1-8H,9H2
AuxInfo	1/0/N:1,2,3,4,7,6,5,8,18,11,10,9,14,13,12,15,17,16,23,19,20,21,22/rA:33nCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d8;d4;s8;s5s9;d6s10;d7s9;d11;s10;s15;s11;d12s15;s13d17;s16s17s18;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;/rC:;-.0014,-1.009,0;8.7062,-.9726,0;.8682,.5035,0;7.8357,-1.4818,0;.8704,-1.5127,0;8.6966,.0402,0;6.0859,.5202,0;6.9564,.0252,0;1.7408,.0045,0;5.222,.0166,0;6.9611,-.9837,0;1.7418,-1.004,0;7.8213,.5337,0;5.223,-.9888,0;2.6073,.5096,0;3.4827,-.9957,0;4.3475,.5248,0;6.0929,-1.4884,0;2.6142,-1.5052,0;3.4805,.013,0;2.602,1.5096,0;7.8122,1.5337,0;-.4331,.2499,0;-.4346,-1.2586,0;9.1411,-1.2193,0;.8667,1.0035,0;7.8386,-1.9818,0;.8715,-2.0127,0;9.1271,.2945,0;6.0832,1.0202,0;4.024,.906,0;4.6684,.9082,0;
Duplicates	CHEMBL5185693
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185693.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185693.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185693.sdf