CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107709_p0_t0 (8246)

Formula C₁₈H₂₀N₄O₂

MW 324.38

InChIKey GSSQKNYFBLSZQD-BNKWAMQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 2.2436

PSA 70.51

MR 98.1897

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.48141

PM7_Total_Energy_ev -3814.9902

PM7_Electronic_Energy_ev -28595.1965

PM7_Dipole_Debye 1.84559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.335

PM7_LUMO_Energy_ev -1.142

PM7_COSMO_Area_square_ang 346.03

PM7_COSMO_Volue_cubic_ang 381.89

PM7_Electron_Affinity_ev 1.142

PM7_Ionization_Energy_ev 8.335

PM7_Energy_Gap_ev 7.193

PM7_Global_Hardness_ev 3.5965

PM7_Global_Softness_ev 0.27804810232170163

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -0.899125

PM7_Electrophilicity_ev 3.12156016265814

OPENEYE_Name 2-(2-morpholinoethylamino)benzo[c][1,5]naphthyridin-6-ol

SMILES c1ccc2c(c1)c3c(ccc(n3)NCCN4CCOCC4)nc2O

Canonical_SMILES Oc1nc2ccc(nc2c2c1cccc2)NCCN1CCOCC1

InChI 1/C18H20N4O2/c23-18-14-4-2-1-3-13(14)17-15(20-18)5-6-16(21-17)19-7-8-22-9-11-24-12-10-22/h1-6H,7-12H2,(H,19,21)(H,20,23)/f/h19,23H

InChI_3D 1S/C18H20N4O2/c23-18-14-4-2-1-3-13(14)17-15(20-18)5-6-16(21-17)19-7-8-22-9-11-24-12-10-22/h1-6H,7-12H2,(H,19,21)(H,20,23)

AuxInfo 1/1/N:1,2,3,4,5,6,18,17,13,14,15,16,7,8,9,11,10,12,22,20,19,21,24,23/E:(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;;s13;s14;;s17;s10d11;s9d12;s13s14s17;s11s18;s15s16;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s24;/rC:-.5086,-.8754,0;;-1.5202,-.8698,0;-.5031,.8809,0;-4.5316,.8935,0;-5.0414,.0275,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-3.0336,.0142,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-2.566,-4.3204,0;-4.0742,-5.1781,0;-2.0691,-5.1942,0;-3.5773,-6.0519,0;-4.0603,-3.4475,0;-4.5546,-2.5782,0;-3.5356,-.8539,0;-3.0211,1.761,0;-3.566,-4.3168,0;-5.049,-1.7089,0;-2.5722,-6.0644,0;-1.509,2.624,0;-.2604,-1.3094,0;.5,-.0019,0;-1.772,-1.3018,0;-.2525,1.3136,0;-4.7786,1.3282,0;-5.5414,.031,0;-2.6505,-3.8276,0;-2.0952,-4.152,0;-4.4596,-5.4966,0;-4.4545,-4.8534,0;-1.6846,-4.8746,0;-1.6869,-5.5166,0;-3.4956,-6.5452,0;-4.0486,-6.2189,0;-3.6257,-3.2003,0;-4.495,-3.6947,0;-4.9893,-2.8254,0;-4.12,-2.3311,0;-5.5489,-1.7057,0;-1.7571,3.0581,0;

Duplicates CHEMBL107709_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107709_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107709_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107709_p0_t0.sdf

Formula	C₁₈H₂₀N₄O₂
MW	324.38
InChIKey	GSSQKNYFBLSZQD-BNKWAMQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	2.2436
PSA	70.51
MR	98.1897
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.48141
PM7_Total_Energy_ev	-3814.9902
PM7_Electronic_Energy_ev	-28595.1965
PM7_Dipole_Debye	1.84559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.335
PM7_LUMO_Energy_ev	-1.142
PM7_COSMO_Area_square_ang	346.03
PM7_COSMO_Volue_cubic_ang	381.89
PM7_Electron_Affinity_ev	1.142
PM7_Ionization_Energy_ev	8.335
PM7_Energy_Gap_ev	7.193
PM7_Global_Hardness_ev	3.5965
PM7_Global_Softness_ev	0.27804810232170163
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-0.899125
PM7_Electrophilicity_ev	3.12156016265814
OPENEYE_Name	2-(2-morpholinoethylamino)benzo[c][1,5]naphthyridin-6-ol
SMILES	c1ccc2c(c1)c3c(ccc(n3)NCCN4CCOCC4)nc2O
Canonical_SMILES	Oc1nc2ccc(nc2c2c1cccc2)NCCN1CCOCC1
InChI	1/C18H20N4O2/c23-18-14-4-2-1-3-13(14)17-15(20-18)5-6-16(21-17)19-7-8-22-9-11-24-12-10-22/h1-6H,7-12H2,(H,19,21)(H,20,23)/f/h19,23H
InChI_3D	1S/C18H20N4O2/c23-18-14-4-2-1-3-13(14)17-15(20-18)5-6-16(21-17)19-7-8-22-9-11-24-12-10-22/h1-6H,7-12H2,(H,19,21)(H,20,23)
AuxInfo	1/1/N:1,2,3,4,5,6,18,17,13,14,15,16,7,8,9,11,10,12,22,20,19,21,24,23/E:(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;;s13;s14;;s17;s10d11;s9d12;s13s14s17;s11s18;s15s16;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s24;/rC:-.5086,-.8754,0;;-1.5202,-.8698,0;-.5031,.8809,0;-4.5316,.8935,0;-5.0414,.0275,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-3.0336,.0142,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-2.566,-4.3204,0;-4.0742,-5.1781,0;-2.0691,-5.1942,0;-3.5773,-6.0519,0;-4.0603,-3.4475,0;-4.5546,-2.5782,0;-3.5356,-.8539,0;-3.0211,1.761,0;-3.566,-4.3168,0;-5.049,-1.7089,0;-2.5722,-6.0644,0;-1.509,2.624,0;-.2604,-1.3094,0;.5,-.0019,0;-1.772,-1.3018,0;-.2525,1.3136,0;-4.7786,1.3282,0;-5.5414,.031,0;-2.6505,-3.8276,0;-2.0952,-4.152,0;-4.4596,-5.4966,0;-4.4545,-4.8534,0;-1.6846,-4.8746,0;-1.6869,-5.5166,0;-3.4956,-6.5452,0;-4.0486,-6.2189,0;-3.6257,-3.2003,0;-4.495,-3.6947,0;-4.9893,-2.8254,0;-4.12,-2.3311,0;-5.5489,-1.7057,0;-1.7571,3.0581,0;
Duplicates	CHEMBL107709_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107709_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107709_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107709_p0_t0.sdf