CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105612 (5812)

Formula C₁₅H₁₄ClNO₃

MW 291.73

InChIKey VYDDKZSYMMZLQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.8618

PSA 42.68

MR 81.151

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.19461

PM7_Total_Energy_ev -3368.92064

PM7_Electronic_Energy_ev -22283.15365

PM7_Dipole_Debye 5.05458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 298.92

PM7_COSMO_Volue_cubic_ang 326.64

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 3.1970816248077907

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

SMILES c1cc(ccc1c2cc(=O)cc(o2)N3CCOCC3)Cl

Canonical_SMILES O=c1cc(oc(c1)c1ccc(cc1)Cl)N1CCOCC1

InChI 1/C15H14ClNO3/c16-12-3-1-11(2-4-12)14-9-13(18)10-15(20-14)17-5-7-19-8-6-17/h1-4,9-10H,5-8H2

InChI_3D 1S/C15H14ClNO3/c16-12-3-1-11(2-4-12)14-9-13(18)10-15(20-14)17-5-7-19-8-6-17/h1-4,9-10H,5-8H2

AuxInfo 1/0/N:1,2,3,4,12,13,14,15,7,8,5,6,11,9,10,20,16,17,19,18/E:(1,2)(3,4)(5,6)(7,8)/rA:34nCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5d7;d8;s7s8;;;s12;s13;s10s12s13;d11;s9s10;s14s15;s6;s1;s2;s3;s4;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;/rC:-.8498,-4.5077,0;-1.7262,-3.0103,0;-1.7174,-5.0154,0;-2.5937,-3.518,0;-.8586,-3.5077,0;-2.5937,-4.5232,0;.8764,-3.5026,0;1.7395,-1.9975,0;.0044,-3.0026,0;.8675,-1.4975,0;1.7396,-2.9976,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;2.6071,-3.495,0;-.0045,-1.9975,0;.8675,1.5129,0;-3.4568,-5.0283,0;-.415,-4.7545,0;-1.7284,-2.5103,0;-1.7129,-5.5154,0;-3.0275,-3.2693,0;.8786,-4.0026,0;2.1721,-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;

Duplicates CHEMBL105612

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105612.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105612.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105612.sdf

Formula	C₁₅H₁₄ClNO₃
MW	291.73
InChIKey	VYDDKZSYMMZLQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.8618
PSA	42.68
MR	81.151
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.19461
PM7_Total_Energy_ev	-3368.92064
PM7_Electronic_Energy_ev	-22283.15365
PM7_Dipole_Debye	5.05458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	298.92
PM7_COSMO_Volue_cubic_ang	326.64
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	3.1970816248077907
OPENEYE_Name	2-(4-chlorophenyl)-6-morpholino-pyran-4-one
SMILES	c1cc(ccc1c2cc(=O)cc(o2)N3CCOCC3)Cl
Canonical_SMILES	O=c1cc(oc(c1)c1ccc(cc1)Cl)N1CCOCC1
InChI	1/C15H14ClNO3/c16-12-3-1-11(2-4-12)14-9-13(18)10-15(20-14)17-5-7-19-8-6-17/h1-4,9-10H,5-8H2
InChI_3D	1S/C15H14ClNO3/c16-12-3-1-11(2-4-12)14-9-13(18)10-15(20-14)17-5-7-19-8-6-17/h1-4,9-10H,5-8H2
AuxInfo	1/0/N:1,2,3,4,12,13,14,15,7,8,5,6,11,9,10,20,16,17,19,18/E:(1,2)(3,4)(5,6)(7,8)/rA:34nCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5d7;d8;s7s8;;;s12;s13;s10s12s13;d11;s9s10;s14s15;s6;s1;s2;s3;s4;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;/rC:-.8498,-4.5077,0;-1.7262,-3.0103,0;-1.7174,-5.0154,0;-2.5937,-3.518,0;-.8586,-3.5077,0;-2.5937,-4.5232,0;.8764,-3.5026,0;1.7395,-1.9975,0;.0044,-3.0026,0;.8675,-1.4975,0;1.7396,-2.9976,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;2.6071,-3.495,0;-.0045,-1.9975,0;.8675,1.5129,0;-3.4568,-5.0283,0;-.415,-4.7545,0;-1.7284,-2.5103,0;-1.7129,-5.5154,0;-3.0275,-3.2693,0;.8786,-4.0026,0;2.1721,-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;
Duplicates	CHEMBL105612
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105612.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105612.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105612.sdf