CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102017_p0_t0 (2171)

Formula C₁₈H₁₈N₄O

MW 306.37

InChIKey LFNPFSAOGFSWNR-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

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 1.56

logP 2.8058

PSA 61.28

MR 98.3557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.6891

PM7_Total_Energy_ev -3492.43971

PM7_Electronic_Energy_ev -26009.25833

PM7_Dipole_Debye 3.44173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 329.22

PM7_COSMO_Volue_cubic_ang 360.59

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 2.9911239294056577

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

SMILES c1ccc(cc1)c2cc(c3ccc(nc3n2)N4CCNCC4)O

Canonical_SMILES Oc1cc(nc2c1ccc(n2)N1CCNCC1)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)/f/h23H

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)

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:41nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/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;/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;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;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;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;-3.0451,2.755,0;3.0299,-1.7577,0;

Duplicates CHEMBL102017_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102017_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102017_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102017_p0_t0.sdf

Formula	C₁₈H₁₈N₄O
MW	306.37
InChIKey	LFNPFSAOGFSWNR-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
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	1.56
logP	2.8058
PSA	61.28
MR	98.3557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.6891
PM7_Total_Energy_ev	-3492.43971
PM7_Electronic_Energy_ev	-26009.25833
PM7_Dipole_Debye	3.44173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	329.22
PM7_COSMO_Volue_cubic_ang	360.59
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	2.9911239294056577
OPENEYE_Name	2-phenyl-7-piperazin-1-yl-1,8-naphthyridin-4-ol
SMILES	c1ccc(cc1)c2cc(c3ccc(nc3n2)N4CCNCC4)O
Canonical_SMILES	Oc1cc(nc2c1ccc(n2)N1CCNCC1)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)/f/h23H
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)
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:41nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/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;/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;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;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;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;-3.0451,2.755,0;3.0299,-1.7577,0;
Duplicates	CHEMBL102017_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102017_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102017_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102017_p0_t0.sdf