CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102017_p7_t0 (2173)

Formula C₁₈H₁₉N₄O

MW 307.37

InChIKey LFNPFSAOGFSWNR-TXDCINQONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

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 1.56

logP 3.02

PSA 65.86

MR 99.3184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.90365

PM7_Total_Energy_ev -3499.46347

PM7_Electronic_Energy_ev -26408.02119

PM7_Dipole_Debye 22.0428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.304

PM7_LUMO_Energy_ev -3.932

PM7_COSMO_Area_square_ang 331.57

PM7_COSMO_Volue_cubic_ang 366.01

PM7_Electron_Affinity_ev 3.932

PM7_Ionization_Energy_ev 11.304

PM7_Energy_Gap_ev 7.372

PM7_Global_Hardness_ev 3.686

PM7_Global_Softness_ev 0.27129679869777534

PM7_Chemical_Potential_ev -7.618

PM7_Electronigativity_ev 7.618

PM7_Back_Donation_Energy_ev -0.9215

PM7_Electrophilicity_ev 7.872208898534997

OPENEYE_Name 2-phenyl-7-piperazin-4-ium-1-yl-1,8-naphthyridin-4-ol

SMILES c1ccc(cc1)c2cc(c3ccc(nc3n2)N4CC[NH2+]CC4)O

Canonical_SMILES Oc1cc(nc2c1ccc(n2)N1CC[NH2+]CC1)c1ccccc1

InChI 1/C18H18N4O/c23-16-12-15(13-4-2-1-3-5-13)20-18-14(16)6-7-17(21-18)22-10-8-19-9-11-22/h1-7,12,19H,8-11H2,(H,20,21,23)/p+1/fC18H19N4O/h19,23H/q+1

InChI_3D 1S/C18H18N4O/c23-16-12-15(13-4-2-1-3-5-13)20-18-14(16)6-7-17(21-18)22-10-8-19-9-11-22/h1-7,12,19H,8-11H2,(H,20,21,23)/p+1

AuxInfo 1/1/N:1,2,3,5,6,4,7,15,16,17,18,8,10,9,12,11,14,13,21,19,20,22,23/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;d8s9;s8s10;d9;s7;;;s15;s16;d12s13;s13d14;s15s16;s14s17s18;s11;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s21;s23;s21;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;0,1.0089,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;2.6125,1.5125,0;.8707,1.5185,0;-2.6114,2.5063,0;-.8675,1.5063,0;2.5983,-1.5053,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;-.4326,-.2506,0;3.9121,-.2597,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-3.1033,2.417,0;3.0299,-1.7577,0;-2.7829,2.9759,0;

Duplicates CHEMBL102017_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102017_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102017_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102017_p7_t0.sdf

Formula	C₁₈H₁₉N₄O
MW	307.37
InChIKey	LFNPFSAOGFSWNR-TXDCINQONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
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	1.56
logP	3.02
PSA	65.86
MR	99.3184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.90365
PM7_Total_Energy_ev	-3499.46347
PM7_Electronic_Energy_ev	-26408.02119
PM7_Dipole_Debye	22.0428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.304
PM7_LUMO_Energy_ev	-3.932
PM7_COSMO_Area_square_ang	331.57
PM7_COSMO_Volue_cubic_ang	366.01
PM7_Electron_Affinity_ev	3.932
PM7_Ionization_Energy_ev	11.304
PM7_Energy_Gap_ev	7.372
PM7_Global_Hardness_ev	3.686
PM7_Global_Softness_ev	0.27129679869777534
PM7_Chemical_Potential_ev	-7.618
PM7_Electronigativity_ev	7.618
PM7_Back_Donation_Energy_ev	-0.9215
PM7_Electrophilicity_ev	7.872208898534997
OPENEYE_Name	2-phenyl-7-piperazin-4-ium-1-yl-1,8-naphthyridin-4-ol
SMILES	c1ccc(cc1)c2cc(c3ccc(nc3n2)N4CC[NH2+]CC4)O
Canonical_SMILES	Oc1cc(nc2c1ccc(n2)N1CC[NH2+]CC1)c1ccccc1
InChI	1/C18H18N4O/c23-16-12-15(13-4-2-1-3-5-13)20-18-14(16)6-7-17(21-18)22-10-8-19-9-11-22/h1-7,12,19H,8-11H2,(H,20,21,23)/p+1/fC18H19N4O/h19,23H/q+1
InChI_3D	1S/C18H18N4O/c23-16-12-15(13-4-2-1-3-5-13)20-18-14(16)6-7-17(21-18)22-10-8-19-9-11-22/h1-7,12,19H,8-11H2,(H,20,21,23)/p+1
AuxInfo	1/1/N:1,2,3,5,6,4,7,15,16,17,18,8,10,9,12,11,14,13,21,19,20,22,23/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;d8s9;s8s10;d9;s7;;;s15;s16;d12s13;s13d14;s15s16;s14s17s18;s11;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s21;s23;s21;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;0,1.0089,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;2.6125,1.5125,0;.8707,1.5185,0;-2.6114,2.5063,0;-.8675,1.5063,0;2.5983,-1.5053,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;-.4326,-.2506,0;3.9121,-.2597,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-3.1033,2.417,0;3.0299,-1.7577,0;-2.7829,2.9759,0;
Duplicates	CHEMBL102017_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102017_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102017_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102017_p7_t0.sdf