CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108106_p0_t0 (8670)

Formula C₁₈H₂₂N₄O

MW 310.4

InChIKey JHVKDQAXWUMOCB-BNKWAMQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.3153

PSA 61.28

MR 95.3037

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.26055

PM7_Total_Energy_ev -3547.13404

PM7_Electronic_Energy_ev -27033.37736

PM7_Dipole_Debye 3.90596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.233

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 351.62

PM7_COSMO_Volue_cubic_ang 385.52

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 8.233

PM7_Energy_Gap_ev 7.17

PM7_Global_Hardness_ev 3.585

PM7_Global_Softness_ev 0.2789400278940028

PM7_Chemical_Potential_ev -4.648

PM7_Electronigativity_ev 4.648

PM7_Back_Donation_Energy_ev -0.89625

PM7_Electrophilicity_ev 3.013096792189679

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

SMILES c1ccc2c(c1)c3c(ccc(n3)NCCN(CC)CC)nc2O

Canonical_SMILES CCN(CCNc1ccc2c(n1)c1ccccc1c(n2)O)CC

InChI 1/C18H22N4O/c1-3-22(4-2)12-11-19-16-10-9-15-17(21-16)13-7-5-6-8-14(13)18(23)20-15/h5-10H,3-4,11-12H2,1-2H3,(H,19,21)(H,20,23)/f/h19,23H

InChI_3D 1S/C18H22N4O/c1-3-22(4-2)12-11-19-16-10-9-15-17(21-16)13-7-5-6-8-14(13)18(23)20-15/h5-10H,3-4,11-12H2,1-2H3,(H,19,21)(H,20,23)

AuxInfo 1/1/N:13,14,15,16,1,2,3,4,5,6,17,18,7,8,9,11,10,12,21,20,19,22,23/E:(1,2)(3,4)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;;s13;s14;;s17;s10d11;s9d12;s11s17;s15s16s18;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s23;/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;-1.566,-4.3299,0;-4.5773,-6.0422,0;-2.566,-4.3233,0;-4.0717,-5.1795,0;-4.5546,-2.5782,0;-4.0603,-3.4475,0;-3.5356,-.8539,0;-3.0211,1.761,0;-5.049,-1.7089,0;-3.566,-4.3168,0;-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;-1.5628,-3.8299,0;-1.5693,-4.8299,0;-1.066,-4.3331,0;-4.1459,-6.2951,0;-5.0087,-5.7894,0;-4.8301,-6.4736,0;-2.5693,-4.8233,0;-2.5627,-3.8233,0;-4.503,-4.9267,0;-3.6403,-5.4323,0;-4.9893,-2.8254,0;-4.12,-2.3311,0;-3.6257,-3.2003,0;-4.495,-3.6947,0;-5.5489,-1.7057,0;-1.7571,3.0581,0;

Duplicates CHEMBL108106_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108106_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108106_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108106_p0_t0.sdf

Formula	C₁₈H₂₂N₄O
MW	310.4
InChIKey	JHVKDQAXWUMOCB-BNKWAMQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.3153
PSA	61.28
MR	95.3037
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.26055
PM7_Total_Energy_ev	-3547.13404
PM7_Electronic_Energy_ev	-27033.37736
PM7_Dipole_Debye	3.90596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.233
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	351.62
PM7_COSMO_Volue_cubic_ang	385.52
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	8.233
PM7_Energy_Gap_ev	7.17
PM7_Global_Hardness_ev	3.585
PM7_Global_Softness_ev	0.2789400278940028
PM7_Chemical_Potential_ev	-4.648
PM7_Electronigativity_ev	4.648
PM7_Back_Donation_Energy_ev	-0.89625
PM7_Electrophilicity_ev	3.013096792189679
OPENEYE_Name	2-[2-(diethylamino)ethylamino]benzo[c][1,5]naphthyridin-6-ol
SMILES	c1ccc2c(c1)c3c(ccc(n3)NCCN(CC)CC)nc2O
Canonical_SMILES	CCN(CCNc1ccc2c(n1)c1ccccc1c(n2)O)CC
InChI	1/C18H22N4O/c1-3-22(4-2)12-11-19-16-10-9-15-17(21-16)13-7-5-6-8-14(13)18(23)20-15/h5-10H,3-4,11-12H2,1-2H3,(H,19,21)(H,20,23)/f/h19,23H
InChI_3D	1S/C18H22N4O/c1-3-22(4-2)12-11-19-16-10-9-15-17(21-16)13-7-5-6-8-14(13)18(23)20-15/h5-10H,3-4,11-12H2,1-2H3,(H,19,21)(H,20,23)
AuxInfo	1/1/N:13,14,15,16,1,2,3,4,5,6,17,18,7,8,9,11,10,12,21,20,19,22,23/E:(1,2)(3,4)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;;s13;s14;;s17;s10d11;s9d12;s11s17;s15s16s18;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s23;/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;-1.566,-4.3299,0;-4.5773,-6.0422,0;-2.566,-4.3233,0;-4.0717,-5.1795,0;-4.5546,-2.5782,0;-4.0603,-3.4475,0;-3.5356,-.8539,0;-3.0211,1.761,0;-5.049,-1.7089,0;-3.566,-4.3168,0;-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;-1.5628,-3.8299,0;-1.5693,-4.8299,0;-1.066,-4.3331,0;-4.1459,-6.2951,0;-5.0087,-5.7894,0;-4.8301,-6.4736,0;-2.5693,-4.8233,0;-2.5627,-3.8233,0;-4.503,-4.9267,0;-3.6403,-5.4323,0;-4.9893,-2.8254,0;-4.12,-2.3311,0;-3.6257,-3.2003,0;-4.495,-3.6947,0;-5.5489,-1.7057,0;-1.7571,3.0581,0;
Duplicates	CHEMBL108106_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108106_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108106_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108106_p0_t0.sdf