CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111987 (13104)

Formula C₁₄H₁₃ClN₄O

MW 288.74

InChIKey QCSIHSMDWUNNPV-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 2.8981

PSA 76.7

MR 80.4831

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.76817

PM7_Total_Energy_ev -3202.0058

PM7_Electronic_Energy_ev -21649.9567

PM7_Dipole_Debye 9.14344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 293.85

PM7_COSMO_Volue_cubic_ang 321.66

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 2.411705191256831

OPENEYE_Name 6-amino-7-chloro-2-[(5-methyl-1~{H}-imidazol-4-yl)methyl]isoquinolin-1-one

SMILES c1c2c(cc(c1N)Cl)c(=O)n(cc2)Cc3c([nH]cn3)C

Canonical_SMILES Nc1cc2ccn(c(=O)c2cc1Cl)Cc1nc[nH]c1C

InChI 1/C14H13ClN4O/c1-8-13(18-7-17-8)6-19-3-2-9-4-12(16)11(15)5-10(9)14(19)20/h2-5,7H,6,16H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C14H13ClN4O/c1-8-13(18-7-17-8)6-19-3-2-9-4-12(16)11(15)5-10(9)14(19)20/h2-5,7H,6,16H2,1H3,(H,17,18)

AuxInfo 1/1/N:13,10,11,1,2,14,3,9,4,5,7,6,8,12,20,18,16,15,17,19/F:m/rA:33nCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;;d8;s4;d10;s5;s9;s8;d3s8;s3s9;s11s12s14;s6;d12;s7;s1;s2;s3;s10;s11;s13;s13;s13;s14;s14;s16;s18;s18;/rC:.8707,-.4993,0;.8707,1.5185,0;6.8102,2.3213,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;5.2222,1.9921,0;5.3333,2.986,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.5926,3.6578,0;4.3535,1.4968,0;6.1353,1.5812,0;6.3118,3.1934,0;3.4848,1.0014,0;-.8653,-.5013,0;2.6154,2.5125,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;7.3072,2.2664,0;2.6011,-1.0053,0;3.9121,-.2597,0;4.2567,3.2874,0;4.9285,4.0282,0;4.2222,3.9937,0;4.6012,1.0624,0;4.1058,1.9311,0;6.5163,3.6496,0;-.8646,-1.0013,0;-1.2987,-.2519,0;

Duplicates CHEMBL111987

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111987.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111987.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111987.sdf

Formula	C₁₄H₁₃ClN₄O
MW	288.74
InChIKey	QCSIHSMDWUNNPV-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	2.8981
PSA	76.7
MR	80.4831
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.76817
PM7_Total_Energy_ev	-3202.0058
PM7_Electronic_Energy_ev	-21649.9567
PM7_Dipole_Debye	9.14344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	293.85
PM7_COSMO_Volue_cubic_ang	321.66
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	2.411705191256831
OPENEYE_Name	6-amino-7-chloro-2-[(5-methyl-1~{H}-imidazol-4-yl)methyl]isoquinolin-1-one
SMILES	c1c2c(cc(c1N)Cl)c(=O)n(cc2)Cc3c([nH]cn3)C
Canonical_SMILES	Nc1cc2ccn(c(=O)c2cc1Cl)Cc1nc[nH]c1C
InChI	1/C14H13ClN4O/c1-8-13(18-7-17-8)6-19-3-2-9-4-12(16)11(15)5-10(9)14(19)20/h2-5,7H,6,16H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C14H13ClN4O/c1-8-13(18-7-17-8)6-19-3-2-9-4-12(16)11(15)5-10(9)14(19)20/h2-5,7H,6,16H2,1H3,(H,17,18)
AuxInfo	1/1/N:13,10,11,1,2,14,3,9,4,5,7,6,8,12,20,18,16,15,17,19/F:m/rA:33nCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;;d8;s4;d10;s5;s9;s8;d3s8;s3s9;s11s12s14;s6;d12;s7;s1;s2;s3;s10;s11;s13;s13;s13;s14;s14;s16;s18;s18;/rC:.8707,-.4993,0;.8707,1.5185,0;6.8102,2.3213,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;5.2222,1.9921,0;5.3333,2.986,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.5926,3.6578,0;4.3535,1.4968,0;6.1353,1.5812,0;6.3118,3.1934,0;3.4848,1.0014,0;-.8653,-.5013,0;2.6154,2.5125,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;7.3072,2.2664,0;2.6011,-1.0053,0;3.9121,-.2597,0;4.2567,3.2874,0;4.9285,4.0282,0;4.2222,3.9937,0;4.6012,1.0624,0;4.1058,1.9311,0;6.5163,3.6496,0;-.8646,-1.0013,0;-1.2987,-.2519,0;
Duplicates	CHEMBL111987
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111987.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111987.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111987.sdf