CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105256 (5454)

Formula C₁₆H₁₇NO₄

MW 287.31

InChIKey ZDNMYLJFYAXNHH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.217

PSA 51.91

MR 82.633

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.1659

PM7_Total_Energy_ev -3560.17217

PM7_Electronic_Energy_ev -25244.85032

PM7_Dipole_Debye 5.52485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 302.47

PM7_COSMO_Volue_cubic_ang 341.48

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.91

PM7_Global_Hardness_ev 3.955

PM7_Global_Softness_ev 0.2528445006321112

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -0.98875

PM7_Electrophilicity_ev 2.810521491782554

OPENEYE_Name 2-(2-methoxyphenyl)-6-morpholino-pyran-4-one

SMILES c1ccc(c(c1)c2cc(=O)cc(o2)N3CCOCC3)OC

Canonical_SMILES COc1ccccc1c1cc(=O)cc(o1)N1CCOCC1

InChI 1/C16H17NO4/c1-19-14-5-3-2-4-13(14)15-10-12(18)11-16(21-15)17-6-8-20-9-7-17/h2-5,10-11H,6-9H2,1H3

InChI_3D 1S/C16H17NO4/c1-19-14-5-3-2-4-13(14)15-10-12(18)11-16(21-15)17-6-8-20-9-7-17/h2-5,10-11H,6-9H2,1H3

AuxInfo 1/0/N:16,1,2,3,4,12,13,14,15,7,8,11,5,6,9,10,17,18,21,20,19/E:(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5d7;d8;s7s8;;;s12;s13;;s10s12s13;d11;s9s10;s14s15;s6s16;s1;s2;s3;s4;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:3.4478,-5.018,0;4.3197,-4.5282,0;2.5847,-4.5129,0;4.3286,-3.5231,0;2.5936,-3.5077,0;3.4656,-3.0077,0;.8586,-3.5026,0;-.0045,-1.9975,0;1.7306,-3.0026,0;.8675,-1.4975,0;-.0046,-2.9976,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.3449,-1.5154,0;.8675,-.4975,0;-.8721,-3.495,0;1.7395,-1.9975,0;.8675,1.5129,0;3.4744,-2.0077,0;3.4434,-5.518,0;4.7501,-4.7827,0;2.1499,-4.7597,0;4.7645,-3.2782,0;.8564,-4.0026,0;-.4371,-1.7469,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.0987,-1.0802,0;4.591,-1.9506,0;4.7801,-1.2693,0;

Duplicates CHEMBL105256

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105256.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105256.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105256.sdf

Formula	C₁₆H₁₇NO₄
MW	287.31
InChIKey	ZDNMYLJFYAXNHH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.217
PSA	51.91
MR	82.633
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.1659
PM7_Total_Energy_ev	-3560.17217
PM7_Electronic_Energy_ev	-25244.85032
PM7_Dipole_Debye	5.52485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	302.47
PM7_COSMO_Volue_cubic_ang	341.48
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.91
PM7_Global_Hardness_ev	3.955
PM7_Global_Softness_ev	0.2528445006321112
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-0.98875
PM7_Electrophilicity_ev	2.810521491782554
OPENEYE_Name	2-(2-methoxyphenyl)-6-morpholino-pyran-4-one
SMILES	c1ccc(c(c1)c2cc(=O)cc(o2)N3CCOCC3)OC
Canonical_SMILES	COc1ccccc1c1cc(=O)cc(o1)N1CCOCC1
InChI	1/C16H17NO4/c1-19-14-5-3-2-4-13(14)15-10-12(18)11-16(21-15)17-6-8-20-9-7-17/h2-5,10-11H,6-9H2,1H3
InChI_3D	1S/C16H17NO4/c1-19-14-5-3-2-4-13(14)15-10-12(18)11-16(21-15)17-6-8-20-9-7-17/h2-5,10-11H,6-9H2,1H3
AuxInfo	1/0/N:16,1,2,3,4,12,13,14,15,7,8,11,5,6,9,10,17,18,21,20,19/E:(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5d7;d8;s7s8;;;s12;s13;;s10s12s13;d11;s9s10;s14s15;s6s16;s1;s2;s3;s4;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:3.4478,-5.018,0;4.3197,-4.5282,0;2.5847,-4.5129,0;4.3286,-3.5231,0;2.5936,-3.5077,0;3.4656,-3.0077,0;.8586,-3.5026,0;-.0045,-1.9975,0;1.7306,-3.0026,0;.8675,-1.4975,0;-.0046,-2.9976,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.3449,-1.5154,0;.8675,-.4975,0;-.8721,-3.495,0;1.7395,-1.9975,0;.8675,1.5129,0;3.4744,-2.0077,0;3.4434,-5.518,0;4.7501,-4.7827,0;2.1499,-4.7597,0;4.7645,-3.2782,0;.8564,-4.0026,0;-.4371,-1.7469,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.0987,-1.0802,0;4.591,-1.9506,0;4.7801,-1.2693,0;
Duplicates	CHEMBL105256
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105256.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105256.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105256.sdf