CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102491_t1 (2640)

Formula C₁₈H₁₇N₃O₂

MW 307.35

InChIKey IYMKLWDSUIVPMJ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.4917

PSA 58.22

MR 93.5267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.34777

PM7_Total_Energy_ev -3588.70984

PM7_Electronic_Energy_ev -26152.50207

PM7_Dipole_Debye 4.64247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 326.74

PM7_COSMO_Volue_cubic_ang 358.31

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 2.7419598513011154

OPENEYE_Name 7-morpholino-2-phenyl-1~{H}-1,8-naphthyridin-4-one

SMILES c1ccc(cc1)c2cc(=O)c3ccc(nc3[nH]2)N4CCOCC4

Canonical_SMILES O=c1cc([nH]c2c1ccc(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/h19H

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;s8s9;d8s10;d9;s7;;;s15;s16;s12s13;s13d14;s14s15s16;s17s18;d11;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;/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;2.614,2.0125,0;

Duplicates CHEMBL102491_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102491_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102491_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102491_t1.sdf

Formula	C₁₈H₁₇N₃O₂
MW	307.35
InChIKey	IYMKLWDSUIVPMJ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.4917
PSA	58.22
MR	93.5267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.34777
PM7_Total_Energy_ev	-3588.70984
PM7_Electronic_Energy_ev	-26152.50207
PM7_Dipole_Debye	4.64247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	326.74
PM7_COSMO_Volue_cubic_ang	358.31
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	2.7419598513011154
OPENEYE_Name	7-morpholino-2-phenyl-1~{H}-1,8-naphthyridin-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3ccc(nc3[nH]2)N4CCOCC4
Canonical_SMILES	O=c1cc([nH]c2c1ccc(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/h19H
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;s8s9;d8s10;d9;s7;;;s15;s16;s12s13;s13d14;s14s15s16;s17s18;d11;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;/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;2.614,2.0125,0;
Duplicates	CHEMBL102491_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102491_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102491_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102491_t1.sdf