CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107284_m2_p0_t0 (7767)

Formula C₁₆H₁₆N₄O

MW 280.33

InChIKey JZJBZCAAHYFICB-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

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 1.37

logP 2.292

PSA 61.28

MR 90.4257

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.82708

PM7_Total_Energy_ev -3220.06845

PM7_Electronic_Energy_ev -23308.37541

PM7_Dipole_Debye 2.68055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.165

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 293.67

PM7_COSMO_Volue_cubic_ang 324.79

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 8.165

PM7_Energy_Gap_ev 7.085

PM7_Global_Hardness_ev 3.5425

PM7_Global_Softness_ev 0.2822865208186309

PM7_Chemical_Potential_ev -4.6225

PM7_Electronigativity_ev 4.6225

PM7_Back_Donation_Energy_ev -0.885625

PM7_Electrophilicity_ev 3.0158794989414255

OPENEYE_Name 2-piperazin-1-ylbenzo[c][1,5]naphthyridin-6-ol

SMILES c1ccc2c(c1)c3c(ccc(n3)N4CCNCC4)nc2O

Canonical_SMILES Oc1nc2ccc(nc2c2c1cccc2)N1CCNCC1

InChI 1/C16H16N4O/c21-16-12-4-2-1-3-11(12)15-13(18-16)5-6-14(19-15)20-9-7-17-8-10-20/h1-6,17H,7-10H2,(H,18,21)/f/h21H

InChI_3D 1S/C16H16N4O/c21-16-12-4-2-1-3-11(12)15-13(18-16)5-6-14(19-15)20-9-7-17-8-10-20/h1-6,17H,7-10H2,(H,18,21)

AuxInfo 1/1/N:1,2,3,4,5,6,13,14,15,16,7,8,9,11,10,12,19,18,17,20,21/E:(7,8)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;;s13;s14;s10d11;s9d12;s13s14;s11s15s16;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s19;s21;/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;-6.5622,-2.5753,0;-5.0655,-3.4525,0;-6.0539,-1.7082,0;-4.5572,-2.5854,0;-3.5356,-.8539,0;-3.0211,1.761,0;-6.0654,-3.4432,0;-5.049,-1.7089,0;-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;-6.9467,-2.8949,0;-6.9434,-2.2518,0;-4.5969,-3.627,0;-5.1564,-3.9442,0;-6.523,-1.535,0;-5.9658,-1.216,0;-4.1709,-2.268,0;-4.177,-2.91,0;-6.3183,-3.8746,0;-1.7571,3.0581,0;

Duplicates CHEMBL107284_m2_p0_t0;CHEMBL1179970_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107284_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107284_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107284_m2_p0_t0.sdf

Formula	C₁₆H₁₆N₄O
MW	280.33
InChIKey	JZJBZCAAHYFICB-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
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	1.37
logP	2.292
PSA	61.28
MR	90.4257
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.82708
PM7_Total_Energy_ev	-3220.06845
PM7_Electronic_Energy_ev	-23308.37541
PM7_Dipole_Debye	2.68055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.165
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	293.67
PM7_COSMO_Volue_cubic_ang	324.79
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	8.165
PM7_Energy_Gap_ev	7.085
PM7_Global_Hardness_ev	3.5425
PM7_Global_Softness_ev	0.2822865208186309
PM7_Chemical_Potential_ev	-4.6225
PM7_Electronigativity_ev	4.6225
PM7_Back_Donation_Energy_ev	-0.885625
PM7_Electrophilicity_ev	3.0158794989414255
OPENEYE_Name	2-piperazin-1-ylbenzo[c][1,5]naphthyridin-6-ol
SMILES	c1ccc2c(c1)c3c(ccc(n3)N4CCNCC4)nc2O
Canonical_SMILES	Oc1nc2ccc(nc2c2c1cccc2)N1CCNCC1
InChI	1/C16H16N4O/c21-16-12-4-2-1-3-11(12)15-13(18-16)5-6-14(19-15)20-9-7-17-8-10-20/h1-6,17H,7-10H2,(H,18,21)/f/h21H
InChI_3D	1S/C16H16N4O/c21-16-12-4-2-1-3-11(12)15-13(18-16)5-6-14(19-15)20-9-7-17-8-10-20/h1-6,17H,7-10H2,(H,18,21)
AuxInfo	1/1/N:1,2,3,4,5,6,13,14,15,16,7,8,9,11,10,12,19,18,17,20,21/E:(7,8)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;;s13;s14;s10d11;s9d12;s13s14;s11s15s16;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s19;s21;/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;-6.5622,-2.5753,0;-5.0655,-3.4525,0;-6.0539,-1.7082,0;-4.5572,-2.5854,0;-3.5356,-.8539,0;-3.0211,1.761,0;-6.0654,-3.4432,0;-5.049,-1.7089,0;-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;-6.9467,-2.8949,0;-6.9434,-2.2518,0;-4.5969,-3.627,0;-5.1564,-3.9442,0;-6.523,-1.535,0;-5.9658,-1.216,0;-4.1709,-2.268,0;-4.177,-2.91,0;-6.3183,-3.8746,0;-1.7571,3.0581,0;
Duplicates	CHEMBL107284_m2_p0_t0;CHEMBL1179970_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107284_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107284_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107284_m2_p0_t0.sdf