CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109683_t0 (10422)

Formula C₁₅H₁₆N₄O

MW 268.32

InChIKey WKTDGZOHPMCMHZ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

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 0.93

logP 2.5531

PSA 76.7

MR 80.4391

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.50162

PM7_Total_Energy_ev -3098.78067

PM7_Electronic_Energy_ev -21924.8808

PM7_Dipole_Debye 5.43098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -0.309

PM7_COSMO_Area_square_ang 290.91

PM7_COSMO_Volue_cubic_ang 318.68

PM7_Electron_Affinity_ev 0.309

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -4.457

PM7_Electronigativity_ev 4.457

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 2.394509281581485

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

SMILES c1c2c(cc(c1C)N)ccn(c2=O)Cc3c(nc[nH]3)C

Canonical_SMILES Nc1cc2ccn(c(=O)c2cc1C)Cc1[nH]cnc1C

InChI 1/C15H16N4O/c1-9-5-12-11(6-13(9)16)3-4-19(15(12)20)7-14-10(2)17-8-18-14/h3-6,8H,7,16H2,1-2H3,(H,17,18)/f/h18H

InChI_3D 1S/C15H16N4O/c1-9-5-12-11(6-13(9)16)3-4-19(15(12)20)7-14-10(2)17-8-18-14/h3-6,8H,7,16H2,1-2H3,(H,17,18)

AuxInfo 1/1/N:13,14,10,11,1,2,15,3,6,8,5,4,7,9,12,19,16,17,18,20/F:m/rA:36nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;;d8;s5;d10;s4;s6;s8;s9;d3s8;s3s9;s11s12s15;s7;d12;s1;s2;s3;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s17;s19;s19;/rC:.8707,1.5185,0;.8707,-.4993,0;6.3128,3.1895,0;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;;6.1323,1.5778,0;5.2222,1.9921,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;-.8675,1.5063,0;6.3333,.5982,0;4.3535,1.4968,0;6.8066,2.3181,0;5.329,2.9867,0;3.4848,1.0014,0;-.8653,-.5013,0;2.6154,2.5125,0;.8707,2.0185,0;.8712,-.9993,0;6.5193,3.6449,0;2.6011,-1.0053,0;3.9121,-.2597,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.7551,0;5.8435,.4977,0;6.8231,.6987,0;6.4338,.1084,0;4.6012,1.0624,0;4.1058,1.9311,0;4.9588,3.3228,0;-.8646,-1.0013,0;-1.2987,-.2519,0;

Duplicates CHEMBL109683_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109683_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109683_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109683_t0.sdf

Formula	C₁₅H₁₆N₄O
MW	268.32
InChIKey	WKTDGZOHPMCMHZ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
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	0.93
logP	2.5531
PSA	76.7
MR	80.4391
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.50162
PM7_Total_Energy_ev	-3098.78067
PM7_Electronic_Energy_ev	-21924.8808
PM7_Dipole_Debye	5.43098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-0.309
PM7_COSMO_Area_square_ang	290.91
PM7_COSMO_Volue_cubic_ang	318.68
PM7_Electron_Affinity_ev	0.309
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-4.457
PM7_Electronigativity_ev	4.457
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	2.394509281581485
OPENEYE_Name	6-amino-7-methyl-2-[(4-methyl-1~{H}-imidazol-5-yl)methyl]isoquinolin-1-one
SMILES	c1c2c(cc(c1C)N)ccn(c2=O)Cc3c(nc[nH]3)C
Canonical_SMILES	Nc1cc2ccn(c(=O)c2cc1C)Cc1[nH]cnc1C
InChI	1/C15H16N4O/c1-9-5-12-11(6-13(9)16)3-4-19(15(12)20)7-14-10(2)17-8-18-14/h3-6,8H,7,16H2,1-2H3,(H,17,18)/f/h18H
InChI_3D	1S/C15H16N4O/c1-9-5-12-11(6-13(9)16)3-4-19(15(12)20)7-14-10(2)17-8-18-14/h3-6,8H,7,16H2,1-2H3,(H,17,18)
AuxInfo	1/1/N:13,14,10,11,1,2,15,3,6,8,5,4,7,9,12,19,16,17,18,20/F:m/rA:36nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;;d8;s5;d10;s4;s6;s8;s9;d3s8;s3s9;s11s12s15;s7;d12;s1;s2;s3;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s17;s19;s19;/rC:.8707,1.5185,0;.8707,-.4993,0;6.3128,3.1895,0;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;;6.1323,1.5778,0;5.2222,1.9921,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;-.8675,1.5063,0;6.3333,.5982,0;4.3535,1.4968,0;6.8066,2.3181,0;5.329,2.9867,0;3.4848,1.0014,0;-.8653,-.5013,0;2.6154,2.5125,0;.8707,2.0185,0;.8712,-.9993,0;6.5193,3.6449,0;2.6011,-1.0053,0;3.9121,-.2597,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.7551,0;5.8435,.4977,0;6.8231,.6987,0;6.4338,.1084,0;4.6012,1.0624,0;4.1058,1.9311,0;4.9588,3.3228,0;-.8646,-1.0013,0;-1.2987,-.2519,0;
Duplicates	CHEMBL109683_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109683_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109683_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109683_t0.sdf