CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102017_p0_t1 (2172)

Formula C₁₈H₁₉N₄O

MW 307.37

InChIKey LFNPFSAOGFSWNR-VNLCARBVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 2.6077

PSA 65.6

MR 100.121

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.56377

PM7_Total_Energy_ev -3499.99472

PM7_Electronic_Energy_ev -26379.7744

PM7_Dipole_Debye 26.94073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.136

PM7_LUMO_Energy_ev -4.082

PM7_COSMO_Area_square_ang 332.63

PM7_COSMO_Volue_cubic_ang 365.73

PM7_Electron_Affinity_ev 4.082

PM7_Ionization_Energy_ev 11.136

PM7_Energy_Gap_ev 7.054

PM7_Global_Hardness_ev 3.527

PM7_Global_Softness_ev 0.28352707683583783

PM7_Chemical_Potential_ev -7.609

PM7_Electronigativity_ev 7.609

PM7_Back_Donation_Energy_ev -0.88175

PM7_Electrophilicity_ev 8.20766671392118

OPENEYE_Name 2-phenyl-7-piperazin-4-ium-1-yl-1~{H}-1,8-naphthyridin-4-one

SMILES c1ccc(cc1)c2cc(=O)c3ccc(nc3[nH]2)N4CC[NH2+]CC4

Canonical_SMILES O=c1cc([nH]c2c1ccc(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/h19-20H/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:1,2,3,4,5,6,7,17,18,15,16,12,8,9,13,14,10,11,22,20,19,21,23/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;;s8d12;s9s12;;;s15;s16;d10s11;s11s13;s10s15s16;s17s18;d14;s1;s2;s3;s4;s5;s6;s7;s12;s15;s15;s16;s16;s17;s17;s18;s18;s20;s22;s22;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,-.4993,0;;4.3535,1.4968,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6039,-.5053,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.614,2.0125,0;-3.1033,2.417,0;-2.7829,2.9759,0;

Duplicates CHEMBL102017_p0_t1;CHEMBL102017_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102017_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102017_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102017_p0_t1.sdf

Formula	C₁₈H₁₉N₄O
MW	307.37
InChIKey	LFNPFSAOGFSWNR-VNLCARBVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	2.6077
PSA	65.6
MR	100.121
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.56377
PM7_Total_Energy_ev	-3499.99472
PM7_Electronic_Energy_ev	-26379.7744
PM7_Dipole_Debye	26.94073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.136
PM7_LUMO_Energy_ev	-4.082
PM7_COSMO_Area_square_ang	332.63
PM7_COSMO_Volue_cubic_ang	365.73
PM7_Electron_Affinity_ev	4.082
PM7_Ionization_Energy_ev	11.136
PM7_Energy_Gap_ev	7.054
PM7_Global_Hardness_ev	3.527
PM7_Global_Softness_ev	0.28352707683583783
PM7_Chemical_Potential_ev	-7.609
PM7_Electronigativity_ev	7.609
PM7_Back_Donation_Energy_ev	-0.88175
PM7_Electrophilicity_ev	8.20766671392118
OPENEYE_Name	2-phenyl-7-piperazin-4-ium-1-yl-1~{H}-1,8-naphthyridin-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3ccc(nc3[nH]2)N4CC[NH2+]CC4
Canonical_SMILES	O=c1cc([nH]c2c1ccc(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/h19-20H/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:1,2,3,4,5,6,7,17,18,15,16,12,8,9,13,14,10,11,22,20,19,21,23/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;;s8d12;s9s12;;;s15;s16;d10s11;s11s13;s10s15s16;s17s18;d14;s1;s2;s3;s4;s5;s6;s7;s12;s15;s15;s16;s16;s17;s17;s18;s18;s20;s22;s22;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,-.4993,0;;4.3535,1.4968,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6039,-.5053,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.614,2.0125,0;-3.1033,2.417,0;-2.7829,2.9759,0;
Duplicates	CHEMBL102017_p0_t1;CHEMBL102017_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102017_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102017_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102017_p0_t1.sdf