CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107659_m2_p7_t0 (8183)

Formula C₁₈H₁₉N₄O

MW 307.37

InChIKey JHMMKZPBWFIZNP-FPEGNBBMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.5984

PSA 53.69

MR 98.9827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.44129

PM7_Total_Energy_ev -3499.35186

PM7_Electronic_Energy_ev -27565.84863

PM7_Dipole_Debye 18.93704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.832

PM7_LUMO_Energy_ev -3.975

PM7_COSMO_Area_square_ang 315.33

PM7_COSMO_Volue_cubic_ang 361.89

PM7_Electron_Affinity_ev 3.975

PM7_Ionization_Energy_ev 10.832

PM7_Energy_Gap_ev 6.857

PM7_Global_Hardness_ev 3.4285

PM7_Global_Softness_ev 0.29167274318214964

PM7_Chemical_Potential_ev -7.4035

PM7_Electronigativity_ev 7.4035

PM7_Back_Donation_Energy_ev -0.857125

PM7_Electrophilicity_ev 7.993555818871227

OPENEYE_Name 2-[(1~{R},2~{R},4~{R},5~{S})-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]benzo[c][1,5]naphthyridin-6-ol

SMILES c1ccc2c(c1)c3c(ccc(n3)N4CC5CC4C[NH+]5C)nc2O

Canonical_SMILES C[N@H+]1C[C@H]2C[C@@H]1CN2c1ccc2c(n1)c1ccccc1c(n2)O

InChI 1/C18H18N4O/c1-21-9-12-8-11(21)10-22(12)16-7-6-15-17(20-16)13-4-2-3-5-14(13)18(23)19-15/h2-7,11-12H,8-10H2,1H3,(H,19,23)/p+1/fC18H19N4O/h21,23H/q+1

InChI_3D 1S/C18H18N4O/c1-21-9-12-8-11(21)10-22(12)16-7-6-15-17(20-16)13-4-2-3-5-14(13)18(23)19-15/h2-7,11-12H,8-10H2,1H3,(H,19,23)/p+1/t11-,12-/m1/s1

AuxInfo 1/1/N:18,1,2,3,4,5,6,13,15,14,16,17,7,8,9,11,10,12,20,19,22,21,23/F:m/rA:42cCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;;;s13s14;s13s15;;s10d11;s9d12;s11s14s17;s15s16s18;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s23;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;-5.5517,-2.1519,0;-6.0669,-1.7,0;-5.0643,-3.4661,0;-6.5888,-2.5741,0;-4.5527,-2.5771,0;-5.7901,-5.1826,0;-3.5356,-.8539,0;-3.0211,1.761,0;-5.049,-1.7089,0;-6.0823,-3.4572,0;-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;-5.8531,-1.753,0;-5.2439,-1.7578,0;-6.5346,-1.5231,0;-5.9748,-1.2086,0;-4.5948,-3.638,0;-5.1538,-3.958,0;-7.0888,-2.5697,0;-4.0527,-2.5778,0;-5.2971,-5.0991,0;-6.2831,-5.2661,0;-5.7066,-5.6756,0;-1.7571,3.0581,0;-6.553,-3.6259,0;

Duplicates CHEMBL107659_m2_p7_t0;CHEMBL1179971_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107659_m2_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107659_m2_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107659_m2_p7_t0.sdf

Formula	C₁₈H₁₉N₄O
MW	307.37
InChIKey	JHMMKZPBWFIZNP-FPEGNBBMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.5984
PSA	53.69
MR	98.9827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.44129
PM7_Total_Energy_ev	-3499.35186
PM7_Electronic_Energy_ev	-27565.84863
PM7_Dipole_Debye	18.93704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.832
PM7_LUMO_Energy_ev	-3.975
PM7_COSMO_Area_square_ang	315.33
PM7_COSMO_Volue_cubic_ang	361.89
PM7_Electron_Affinity_ev	3.975
PM7_Ionization_Energy_ev	10.832
PM7_Energy_Gap_ev	6.857
PM7_Global_Hardness_ev	3.4285
PM7_Global_Softness_ev	0.29167274318214964
PM7_Chemical_Potential_ev	-7.4035
PM7_Electronigativity_ev	7.4035
PM7_Back_Donation_Energy_ev	-0.857125
PM7_Electrophilicity_ev	7.993555818871227
OPENEYE_Name	2-[(1~{R},2~{R},4~{R},5~{S})-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]benzo[c][1,5]naphthyridin-6-ol
SMILES	c1ccc2c(c1)c3c(ccc(n3)N4CC5CC4C[NH+]5C)nc2O
Canonical_SMILES	C[N@H+]1C[C@H]2C[C@@H]1CN2c1ccc2c(n1)c1ccccc1c(n2)O
InChI	1/C18H18N4O/c1-21-9-12-8-11(21)10-22(12)16-7-6-15-17(20-16)13-4-2-3-5-14(13)18(23)19-15/h2-7,11-12H,8-10H2,1H3,(H,19,23)/p+1/fC18H19N4O/h21,23H/q+1
InChI_3D	1S/C18H18N4O/c1-21-9-12-8-11(21)10-22(12)16-7-6-15-17(20-16)13-4-2-3-5-14(13)18(23)19-15/h2-7,11-12H,8-10H2,1H3,(H,19,23)/p+1/t11-,12-/m1/s1
AuxInfo	1/1/N:18,1,2,3,4,5,6,13,15,14,16,17,7,8,9,11,10,12,20,19,22,21,23/F:m/rA:42cCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;;;s13s14;s13s15;;s10d11;s9d12;s11s14s17;s15s16s18;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s23;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;-5.5517,-2.1519,0;-6.0669,-1.7,0;-5.0643,-3.4661,0;-6.5888,-2.5741,0;-4.5527,-2.5771,0;-5.7901,-5.1826,0;-3.5356,-.8539,0;-3.0211,1.761,0;-5.049,-1.7089,0;-6.0823,-3.4572,0;-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;-5.8531,-1.753,0;-5.2439,-1.7578,0;-6.5346,-1.5231,0;-5.9748,-1.2086,0;-4.5948,-3.638,0;-5.1538,-3.958,0;-7.0888,-2.5697,0;-4.0527,-2.5778,0;-5.2971,-5.0991,0;-6.2831,-5.2661,0;-5.7066,-5.6756,0;-1.7571,3.0581,0;-6.553,-3.6259,0;
Duplicates	CHEMBL107659_m2_p7_t0;CHEMBL1179971_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107659_m2_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107659_m2_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107659_m2_p7_t0.sdf