CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107709_p0_t1 (8247)

Formula C₁₈H₂₁N₄O₂

MW 325.39

InChIKey GSSQKNYFBLSZQD-ZSSUWHTGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 2.0455

PSA 71.45

MR 99.9551

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.54715

PM7_Total_Energy_ev -3823.11222

PM7_Electronic_Energy_ev -31832.04826

PM7_Dipole_Debye 12.50292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.517

PM7_LUMO_Energy_ev -4.16

PM7_COSMO_Area_square_ang 312.21

PM7_COSMO_Volue_cubic_ang 392.2

PM7_Electron_Affinity_ev 4.16

PM7_Ionization_Energy_ev 11.517

PM7_Energy_Gap_ev 7.357

PM7_Global_Hardness_ev 3.6785

PM7_Global_Softness_ev 0.27184993883376374

PM7_Chemical_Potential_ev -7.8385

PM7_Electronigativity_ev 7.8385

PM7_Back_Donation_Energy_ev -0.919625

PM7_Electrophilicity_ev 8.351513150740791

OPENEYE_Name 2-(2-morpholin-4-ium-4-ylethylamino)-5~{H}-benzo[c][1,5]naphthyridin-6-one

SMILES c1ccc2c(c1)c3c(ccc(n3)NCC[NH+]4CCOCC4)[nH]c2=O

Canonical_SMILES O=c1[nH]c2ccc(nc2c2c1cccc2)NCC[NH+]1CCOCC1

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)/p+1/fC18H21N4O2/h19-20,22H/q+1

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)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,17,18,13,14,15,16,7,8,9,11,10,12,21,20,19,22,23,24/E:(9,10)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;;s13;s14;;s17;s10d11;s9s12;s11s17;s13s14s18;d12;s15s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s22;/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;-2.4309,-5.6136,0;-4.1378,-5.3028,0;-2.611,-6.6025,0;-4.3179,-6.2917,0;-4.5546,-2.5782,0;-4.0603,-3.4475,0;-3.5356,-.8539,0;-3.0211,1.761,0;-5.049,-1.7089,0;-3.1953,-4.9687,0;-1.509,2.624,0;-3.5554,-6.9466,0;-.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;-2.1793,-5.1815,0;-1.9619,-5.7868,0;-4.6378,-5.2995,0;-4.221,-4.8097,0;-2.111,-6.6043,0;-2.525,-7.0951,0;-4.572,-6.7223,0;-4.7865,-6.1172,0;-4.9893,-2.8254,0;-4.12,-2.3311,0;-3.6257,-3.2003,0;-4.495,-3.6947,0;-3.2697,2.1948,0;-5.5489,-1.7057,0;-2.8108,-4.6491,0;

Duplicates CHEMBL107709_p0_t1;CHEMBL107709_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107709_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107709_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107709_p0_t1.sdf

Formula	C₁₈H₂₁N₄O₂
MW	325.39
InChIKey	GSSQKNYFBLSZQD-ZSSUWHTGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	2.0455
PSA	71.45
MR	99.9551
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.54715
PM7_Total_Energy_ev	-3823.11222
PM7_Electronic_Energy_ev	-31832.04826
PM7_Dipole_Debye	12.50292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.517
PM7_LUMO_Energy_ev	-4.16
PM7_COSMO_Area_square_ang	312.21
PM7_COSMO_Volue_cubic_ang	392.2
PM7_Electron_Affinity_ev	4.16
PM7_Ionization_Energy_ev	11.517
PM7_Energy_Gap_ev	7.357
PM7_Global_Hardness_ev	3.6785
PM7_Global_Softness_ev	0.27184993883376374
PM7_Chemical_Potential_ev	-7.8385
PM7_Electronigativity_ev	7.8385
PM7_Back_Donation_Energy_ev	-0.919625
PM7_Electrophilicity_ev	8.351513150740791
OPENEYE_Name	2-(2-morpholin-4-ium-4-ylethylamino)-5~{H}-benzo[c][1,5]naphthyridin-6-one
SMILES	c1ccc2c(c1)c3c(ccc(n3)NCC[NH+]4CCOCC4)[nH]c2=O
Canonical_SMILES	O=c1[nH]c2ccc(nc2c2c1cccc2)NCC[NH+]1CCOCC1
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)/p+1/fC18H21N4O2/h19-20,22H/q+1
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)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,17,18,13,14,15,16,7,8,9,11,10,12,21,20,19,22,23,24/E:(9,10)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;;s13;s14;;s17;s10d11;s9s12;s11s17;s13s14s18;d12;s15s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s22;/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;-2.4309,-5.6136,0;-4.1378,-5.3028,0;-2.611,-6.6025,0;-4.3179,-6.2917,0;-4.5546,-2.5782,0;-4.0603,-3.4475,0;-3.5356,-.8539,0;-3.0211,1.761,0;-5.049,-1.7089,0;-3.1953,-4.9687,0;-1.509,2.624,0;-3.5554,-6.9466,0;-.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;-2.1793,-5.1815,0;-1.9619,-5.7868,0;-4.6378,-5.2995,0;-4.221,-4.8097,0;-2.111,-6.6043,0;-2.525,-7.0951,0;-4.572,-6.7223,0;-4.7865,-6.1172,0;-4.9893,-2.8254,0;-4.12,-2.3311,0;-3.6257,-3.2003,0;-4.495,-3.6947,0;-3.2697,2.1948,0;-5.5489,-1.7057,0;-2.8108,-4.6491,0;
Duplicates	CHEMBL107709_p0_t1;CHEMBL107709_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107709_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107709_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107709_p0_t1.sdf