CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111512_p7 (12546)

Formula C₁₈H₁₅ClN₄O₃

MW 370.79

InChIKey YUXNQMBHQSETEY-YDBXFXKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 4.7817

PSA 135.31

MR 101.227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.96587

PM7_Total_Energy_ev -4308.88263

PM7_Electronic_Energy_ev -33843.27676

PM7_Dipole_Debye 9.32499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -2.05

PM7_COSMO_Area_square_ang 338.39

PM7_COSMO_Volue_cubic_ang 399.94

PM7_Electron_Affinity_ev 2.05

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 6.722

PM7_Global_Hardness_ev 3.361

PM7_Global_Softness_ev 0.2975304968759298

PM7_Chemical_Potential_ev -5.411

PM7_Electronigativity_ev 5.411

PM7_Back_Donation_Energy_ev -0.84025

PM7_Electrophilicity_ev 4.3556859565605475

OPENEYE_Name 3-[4-chloro-1-(diaminomethyleneammonio)-7-isoquinolyl]-4-methoxy-benzoate

SMILES c1cc(cc2c1c(cnc2[NH+]=C(N)N)Cl)c3cc(ccc3OC)C(=O)[O-]

Canonical_SMILES COc1ccc(cc1c1ccc2c(c1)c(ncc2Cl)[NH]=C(N)N)C(=O)O

InChI 1/C18H15ClN4O3/c1-26-15-5-3-10(17(24)25)7-12(15)9-2-4-11-13(6-9)16(23-18(20)21)22-8-14(11)19/h2-8H,1H3,(H,24,25)(H4,20,21,22,23)/f/h23H,20-21H2

InChI_3D 1S/C18H16ClN4O3/c1-26-15-5-3-10(17(24)25)7-12(15)9-2-4-11-13(6-9)16(23-18(20)21)22-8-14(11)19/h2-8,23H,20-21H2,1H3,(H,24,25)

AuxInfo 1/1/N:18,2,3,1,4,5,6,7,10,12,8,11,9,14,13,15,16,17,26,21,22,19,20,23,24,25/E:(20,21)(24,25)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNN+NNOO-OClHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s5d8;s2d5;s6s10;s3d6;s4d11;d7s8;s9;s12;;;s7d15;s15d17;s17;s17;d16;s16;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s21;s21;s22;s22;s20;/rC:.8707,-.4993,0;;-2.6025,2.5115,0;-2.6025,1.5063,0;.8707,1.5185,0;-.8675,2.5115,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-.8675,1.5063,0;-1.735,3.009,0;-1.735,.9986,0;2.6039,-.5053,0;2.6125,1.5125,0;-1.735,4.009,0;3.4829,3.01,0;-2.601,-.5014,0;3.4848,1.0014,0;2.6154,2.5125,0;4.3475,2.5074,0;3.4858,4.01,0;-2.6011,4.509,0;-.869,4.509,0;-1.735,-.0014,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;-3.0352,2.7621,0;-3.0362,1.2576,0;.8707,2.0185,0;-.4349,2.7622,0;3.9121,-.2597,0;-2.851,-.0684,0;-2.351,-.9344,0;-3.034,-.7514,0;4.346,2.0074,0;4.7812,2.7562,0;3.9195,4.2587,0;3.0535,4.2612,0;2.1831,2.7638,0;

Duplicates CHEMBL111512_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111512_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111512_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111512_p7.sdf

Formula	C₁₈H₁₅ClN₄O₃
MW	370.79
InChIKey	YUXNQMBHQSETEY-YDBXFXKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	4.7817
PSA	135.31
MR	101.227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.96587
PM7_Total_Energy_ev	-4308.88263
PM7_Electronic_Energy_ev	-33843.27676
PM7_Dipole_Debye	9.32499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-2.05
PM7_COSMO_Area_square_ang	338.39
PM7_COSMO_Volue_cubic_ang	399.94
PM7_Electron_Affinity_ev	2.05
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	6.722
PM7_Global_Hardness_ev	3.361
PM7_Global_Softness_ev	0.2975304968759298
PM7_Chemical_Potential_ev	-5.411
PM7_Electronigativity_ev	5.411
PM7_Back_Donation_Energy_ev	-0.84025
PM7_Electrophilicity_ev	4.3556859565605475
OPENEYE_Name	3-[4-chloro-1-(diaminomethyleneammonio)-7-isoquinolyl]-4-methoxy-benzoate
SMILES	c1cc(cc2c1c(cnc2[NH+]=C(N)N)Cl)c3cc(ccc3OC)C(=O)[O-]
Canonical_SMILES	COc1ccc(cc1c1ccc2c(c1)c(ncc2Cl)[NH]=C(N)N)C(=O)O
InChI	1/C18H15ClN4O3/c1-26-15-5-3-10(17(24)25)7-12(15)9-2-4-11-13(6-9)16(23-18(20)21)22-8-14(11)19/h2-8H,1H3,(H,24,25)(H4,20,21,22,23)/f/h23H,20-21H2
InChI_3D	1S/C18H16ClN4O3/c1-26-15-5-3-10(17(24)25)7-12(15)9-2-4-11-13(6-9)16(23-18(20)21)22-8-14(11)19/h2-8,23H,20-21H2,1H3,(H,24,25)
AuxInfo	1/1/N:18,2,3,1,4,5,6,7,10,12,8,11,9,14,13,15,16,17,26,21,22,19,20,23,24,25/E:(20,21)(24,25)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNN+NNOO-OClHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s5d8;s2d5;s6s10;s3d6;s4d11;d7s8;s9;s12;;;s7d15;s15d17;s17;s17;d16;s16;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s21;s21;s22;s22;s20;/rC:.8707,-.4993,0;;-2.6025,2.5115,0;-2.6025,1.5063,0;.8707,1.5185,0;-.8675,2.5115,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-.8675,1.5063,0;-1.735,3.009,0;-1.735,.9986,0;2.6039,-.5053,0;2.6125,1.5125,0;-1.735,4.009,0;3.4829,3.01,0;-2.601,-.5014,0;3.4848,1.0014,0;2.6154,2.5125,0;4.3475,2.5074,0;3.4858,4.01,0;-2.6011,4.509,0;-.869,4.509,0;-1.735,-.0014,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;-3.0352,2.7621,0;-3.0362,1.2576,0;.8707,2.0185,0;-.4349,2.7622,0;3.9121,-.2597,0;-2.851,-.0684,0;-2.351,-.9344,0;-3.034,-.7514,0;4.346,2.0074,0;4.7812,2.7562,0;3.9195,4.2587,0;3.0535,4.2612,0;2.1831,2.7638,0;
Duplicates	CHEMBL111512_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111512_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111512_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111512_p7.sdf