CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107284_m2_p7_t0 (7769)

Formula C₁₆H₁₇N₄O

MW 281.34

InChIKey JZJBZCAAHYFICB-DLVLAZPTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.5062

PSA 65.86

MR 91.3884

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.51523

PM7_Total_Energy_ev -3227.07189

PM7_Electronic_Energy_ev -23680.71153

PM7_Dipole_Debye 22.39002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.907

PM7_LUMO_Energy_ev -3.969

PM7_COSMO_Area_square_ang 295.75

PM7_COSMO_Volue_cubic_ang 327.75

PM7_Electron_Affinity_ev 3.969

PM7_Ionization_Energy_ev 10.907

PM7_Energy_Gap_ev 6.938

PM7_Global_Hardness_ev 3.469

PM7_Global_Softness_ev 0.28826751225136926

PM7_Chemical_Potential_ev -7.438

PM7_Electronigativity_ev 7.438

PM7_Back_Donation_Energy_ev -0.86725

PM7_Electrophilicity_ev 7.974033439031421

OPENEYE_Name 2-piperazin-4-ium-1-ylbenzo[c][1,5]naphthyridin-6-ol

SMILES c1ccc2c(c1)c3c(ccc(n3)N4CC[NH2+]CC4)nc2O

Canonical_SMILES Oc1nc2ccc(nc2c2c1cccc2)N1CC[NH2+]CC1

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)/p+1/fC16H17N4O/h17,21H/q+1

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)/p+1

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:38nCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHH/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;s19;/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;-5.0605,-3.444,0;-6.5571,-2.5668,0;-4.5522,-2.5768,0;-6.0489,-1.6996,0;-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;-4.5914,-3.6172,0;-5.1486,-3.9361,0;-6.9435,-2.8842,0;-6.9374,-2.2421,0;-4.1677,-2.2573,0;-4.171,-2.9004,0;-6.5175,-1.5251,0;-5.958,-1.208,0;-5.9809,-3.936,0;-1.7571,3.0581,0;-6.5367,-3.6102,0;

Duplicates CHEMBL107284_m2_p7_t0;CHEMBL1179970_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107284_m2_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107284_m2_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107284_m2_p7_t0.sdf

Formula	C₁₆H₁₇N₄O
MW	281.34
InChIKey	JZJBZCAAHYFICB-DLVLAZPTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.5062
PSA	65.86
MR	91.3884
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.51523
PM7_Total_Energy_ev	-3227.07189
PM7_Electronic_Energy_ev	-23680.71153
PM7_Dipole_Debye	22.39002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.907
PM7_LUMO_Energy_ev	-3.969
PM7_COSMO_Area_square_ang	295.75
PM7_COSMO_Volue_cubic_ang	327.75
PM7_Electron_Affinity_ev	3.969
PM7_Ionization_Energy_ev	10.907
PM7_Energy_Gap_ev	6.938
PM7_Global_Hardness_ev	3.469
PM7_Global_Softness_ev	0.28826751225136926
PM7_Chemical_Potential_ev	-7.438
PM7_Electronigativity_ev	7.438
PM7_Back_Donation_Energy_ev	-0.86725
PM7_Electrophilicity_ev	7.974033439031421
OPENEYE_Name	2-piperazin-4-ium-1-ylbenzo[c][1,5]naphthyridin-6-ol
SMILES	c1ccc2c(c1)c3c(ccc(n3)N4CC[NH2+]CC4)nc2O
Canonical_SMILES	Oc1nc2ccc(nc2c2c1cccc2)N1CC[NH2+]CC1
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)/p+1/fC16H17N4O/h17,21H/q+1
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)/p+1
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:38nCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHH/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;s19;/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;-5.0605,-3.444,0;-6.5571,-2.5668,0;-4.5522,-2.5768,0;-6.0489,-1.6996,0;-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;-4.5914,-3.6172,0;-5.1486,-3.9361,0;-6.9435,-2.8842,0;-6.9374,-2.2421,0;-4.1677,-2.2573,0;-4.171,-2.9004,0;-6.5175,-1.5251,0;-5.958,-1.208,0;-5.9809,-3.936,0;-1.7571,3.0581,0;-6.5367,-3.6102,0;
Duplicates	CHEMBL107284_m2_p7_t0;CHEMBL1179970_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107284_m2_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107284_m2_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107284_m2_p7_t0.sdf