CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109527 (10237)

Formula C₂₃H₁₄ClN₃O₂

MW 399.84

InChIKey DPYREHVOBHTMGC-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 7

Number_Bonds 49

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 4.6681

PSA 70.65

MR 118.32

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.11973

PM7_Total_Energy_ev -4428.44046

PM7_Electronic_Energy_ev -36663.06587

PM7_Dipole_Debye 7.33625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.266

PM7_LUMO_Energy_ev -1.536

PM7_COSMO_Area_square_ang 362.19

PM7_COSMO_Volue_cubic_ang 420.63

PM7_Electron_Affinity_ev 1.536

PM7_Ionization_Energy_ev 8.266

PM7_Energy_Gap_ev 6.73

PM7_Global_Hardness_ev 3.365

PM7_Global_Softness_ev 0.2971768202080238

PM7_Chemical_Potential_ev -4.901

PM7_Electronigativity_ev 4.901

PM7_Back_Donation_Energy_ev -0.84125

PM7_Electrophilicity_ev 3.5690640416047548

OPENEYE_Name 7-chloro-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18(26),19,21-nonaene-13,15-dione

SMILES c1cc2c3c4c(c5c6ccc(cc6[nH]c5c3n7c2c(c1)CCC7)Cl)C(=O)NC4=O

Canonical_SMILES Clc1ccc2c(c1)[nH]c1c2c2c(=O)[nH]c(=O)c2c2c1n1CCCc3c1c2ccc3

InChI 1/C23H14ClN3O2/c24-11-6-7-12-14(9-11)25-19-15(12)17-18(23(29)26-22(17)28)16-13-5-1-3-10-4-2-8-27(20(10)13)21(16)19/h1,3,5-7,9,25H,2,4,8H2,(H,26,28,29)/f/h26H

InChI_3D 1S/C23H14ClN3O2/c24-11-6-7-12-14(9-11)25-19-15(12)17-18(23(29)26-22(17)28)16-13-5-1-3-10-4-2-8-27(20(10)13)21(16)19/h1,3,5-7,9,25H,2,4,8H2,(H,26,28,29)

AuxInfo 1/1/N:1,22,4,21,2,5,3,23,6,13,18,8,7,14,10,9,12,11,16,15,17,20,19,29,24,26,25,28,27/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3;s7;s8;d9;d10s11;d4;s6d8;d7s13;s10;s9d16;s5d6;s11;s12;s13;s21;s22;s14s16;s15s17s23;s19s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s21;s21;s22;s22;s23;s23;s24;s26;/rC:;-.5,.866,0;-1.0827,6.4098,0;1,0,0;-.7737,7.3609,0;.8736,6.8256,0;0,1.7321,0;-.4135,5.6667,0;-.309,2.6831,0;-.5181,4.6722,0;-1.2226,3.0898,0;-1.3271,4.0844,0;1.5,.866,0;.5646,5.8746,0;1,1.732,0;.3955,4.2654,0;.5,3.2709,0;.2045,7.5688,0;-2.1361,2.6831,0;-2.3052,4.2923,0;2.5,.866,0;3,1.732,0;2.5,2.5981,0;1.0646,5.0086,0;1.309,2.6831,0;-2.8052,3.4263,0;-2.344,1.705,0;-2.712,5.2058,0;.5135,8.5198,0;-.25,-.433,0;-1,.866,0;-1.5717,6.3059,0;1.25,-.433,0;-1.1082,7.7324,0;1.3627,6.9296,0;2.9698,.695,0;2.4132,.3736,0;3.383,2.0534,0;3.383,1.4106,0;2.4132,3.0905,0;2.9698,2.7691,0;1.5619,4.9563,0;-3.3025,3.374,0;

Duplicates CHEMBL109527

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109527.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109527.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109527.sdf

Formula	C₂₃H₁₄ClN₃O₂
MW	399.84
InChIKey	DPYREHVOBHTMGC-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	7
Number_Bonds	49
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	4.6681
PSA	70.65
MR	118.32
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.11973
PM7_Total_Energy_ev	-4428.44046
PM7_Electronic_Energy_ev	-36663.06587
PM7_Dipole_Debye	7.33625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.266
PM7_LUMO_Energy_ev	-1.536
PM7_COSMO_Area_square_ang	362.19
PM7_COSMO_Volue_cubic_ang	420.63
PM7_Electron_Affinity_ev	1.536
PM7_Ionization_Energy_ev	8.266
PM7_Energy_Gap_ev	6.73
PM7_Global_Hardness_ev	3.365
PM7_Global_Softness_ev	0.2971768202080238
PM7_Chemical_Potential_ev	-4.901
PM7_Electronigativity_ev	4.901
PM7_Back_Donation_Energy_ev	-0.84125
PM7_Electrophilicity_ev	3.5690640416047548
OPENEYE_Name	7-chloro-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18(26),19,21-nonaene-13,15-dione
SMILES	c1cc2c3c4c(c5c6ccc(cc6[nH]c5c3n7c2c(c1)CCC7)Cl)C(=O)NC4=O
Canonical_SMILES	Clc1ccc2c(c1)[nH]c1c2c2c(=O)[nH]c(=O)c2c2c1n1CCCc3c1c2ccc3
InChI	1/C23H14ClN3O2/c24-11-6-7-12-14(9-11)25-19-15(12)17-18(23(29)26-22(17)28)16-13-5-1-3-10-4-2-8-27(20(10)13)21(16)19/h1,3,5-7,9,25H,2,4,8H2,(H,26,28,29)/f/h26H
InChI_3D	1S/C23H14ClN3O2/c24-11-6-7-12-14(9-11)25-19-15(12)17-18(23(29)26-22(17)28)16-13-5-1-3-10-4-2-8-27(20(10)13)21(16)19/h1,3,5-7,9,25H,2,4,8H2,(H,26,28,29)
AuxInfo	1/1/N:1,22,4,21,2,5,3,23,6,13,18,8,7,14,10,9,12,11,16,15,17,20,19,29,24,26,25,28,27/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3;s7;s8;d9;d10s11;d4;s6d8;d7s13;s10;s9d16;s5d6;s11;s12;s13;s21;s22;s14s16;s15s17s23;s19s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s21;s21;s22;s22;s23;s23;s24;s26;/rC:;-.5,.866,0;-1.0827,6.4098,0;1,0,0;-.7737,7.3609,0;.8736,6.8256,0;0,1.7321,0;-.4135,5.6667,0;-.309,2.6831,0;-.5181,4.6722,0;-1.2226,3.0898,0;-1.3271,4.0844,0;1.5,.866,0;.5646,5.8746,0;1,1.732,0;.3955,4.2654,0;.5,3.2709,0;.2045,7.5688,0;-2.1361,2.6831,0;-2.3052,4.2923,0;2.5,.866,0;3,1.732,0;2.5,2.5981,0;1.0646,5.0086,0;1.309,2.6831,0;-2.8052,3.4263,0;-2.344,1.705,0;-2.712,5.2058,0;.5135,8.5198,0;-.25,-.433,0;-1,.866,0;-1.5717,6.3059,0;1.25,-.433,0;-1.1082,7.7324,0;1.3627,6.9296,0;2.9698,.695,0;2.4132,.3736,0;3.383,2.0534,0;3.383,1.4106,0;2.4132,3.0905,0;2.9698,2.7691,0;1.5619,4.9563,0;-3.3025,3.374,0;
Duplicates	CHEMBL109527
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109527.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109527.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109527.sdf