CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102491_t0 (2639)

Formula C₁₈H₁₇N₃O₂

MW 307.35

InChIKey IYMKLWDSUIVPMJ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.904

PSA 58.48

MR 92.724

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.54572

PM7_Total_Energy_ev -3588.05521

PM7_Electronic_Energy_ev -26163.48152

PM7_Dipole_Debye 3.68894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 325.91

PM7_COSMO_Volue_cubic_ang 355.79

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 3.0622025345027732

OPENEYE_Name 7-morpholino-2-phenyl-1,8-naphthyridin-4-ol

SMILES c1ccc(cc1)c2cc(c3ccc(nc3n2)N4CCOCC4)O

Canonical_SMILES Oc1cc(nc2c1ccc(n2)N1CCOCC1)c1ccccc1

InChI 1/C18H17N3O2/c22-16-12-15(13-4-2-1-3-5-13)19-18-14(16)6-7-17(20-18)21-8-10-23-11-9-21/h1-7,12H,8-11H2,(H,19,20,22)/f/h22H

InChI_3D 1S/C18H17N3O2/c22-16-12-15(13-4-2-1-3-5-13)19-18-14(16)6-7-17(20-18)21-8-10-23-11-9-21/h1-7,12H,8-11H2,(H,19,20,22)

AuxInfo 1/1/N:1,2,3,5,6,4,7,15,16,17,18,8,10,9,12,11,14,13,19,20,21,23,22/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;d8s9;s8s10;d9;s7;;;s15;s16;d12s13;s13d14;s14s15s16;s17s18;s11;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;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;-1.7306,1.0012,0;-.8676,2.5064,0;-2.6026,1.5013,0;-1.7396,3.0064,0;2.6125,1.5125,0;.8707,1.5185,0;-.8675,1.5063,0;-2.6115,2.5064,0;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;-1.4073,.6198,0;-2.0505,.617,0;-.6975,2.9766,0;-.3751,2.42,0;-2.7713,1.0306,0;-3.0956,1.5847,0;-2.0606,3.3897,0;-1.4186,3.3897,0;3.0299,-1.7577,0;

Duplicates CHEMBL102491_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102491_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102491_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102491_t0.sdf

Formula	C₁₈H₁₇N₃O₂
MW	307.35
InChIKey	IYMKLWDSUIVPMJ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.904
PSA	58.48
MR	92.724
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.54572
PM7_Total_Energy_ev	-3588.05521
PM7_Electronic_Energy_ev	-26163.48152
PM7_Dipole_Debye	3.68894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	325.91
PM7_COSMO_Volue_cubic_ang	355.79
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	3.0622025345027732
OPENEYE_Name	7-morpholino-2-phenyl-1,8-naphthyridin-4-ol
SMILES	c1ccc(cc1)c2cc(c3ccc(nc3n2)N4CCOCC4)O
Canonical_SMILES	Oc1cc(nc2c1ccc(n2)N1CCOCC1)c1ccccc1
InChI	1/C18H17N3O2/c22-16-12-15(13-4-2-1-3-5-13)19-18-14(16)6-7-17(20-18)21-8-10-23-11-9-21/h1-7,12H,8-11H2,(H,19,20,22)/f/h22H
InChI_3D	1S/C18H17N3O2/c22-16-12-15(13-4-2-1-3-5-13)19-18-14(16)6-7-17(20-18)21-8-10-23-11-9-21/h1-7,12H,8-11H2,(H,19,20,22)
AuxInfo	1/1/N:1,2,3,5,6,4,7,15,16,17,18,8,10,9,12,11,14,13,19,20,21,23,22/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;d8s9;s8s10;d9;s7;;;s15;s16;d12s13;s13d14;s14s15s16;s17s18;s11;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;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;-1.7306,1.0012,0;-.8676,2.5064,0;-2.6026,1.5013,0;-1.7396,3.0064,0;2.6125,1.5125,0;.8707,1.5185,0;-.8675,1.5063,0;-2.6115,2.5064,0;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;-1.4073,.6198,0;-2.0505,.617,0;-.6975,2.9766,0;-.3751,2.42,0;-2.7713,1.0306,0;-3.0956,1.5847,0;-2.0606,3.3897,0;-1.4186,3.3897,0;3.0299,-1.7577,0;
Duplicates	CHEMBL102491_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102491_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102491_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102491_t0.sdf