CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183386_t0 (98199)

Formula C₁₆H₁₇ClFN₃O₂

MW 337.78

InChIKey FLGILDJWZMEOSS-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.3632

PSA 58.22

MR 89.9717

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.18272

PM7_Total_Energy_ev -4075.82468

PM7_Electronic_Energy_ev -29609.52267

PM7_Dipole_Debye 7.86492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 324.33

PM7_COSMO_Volue_cubic_ang 373.23

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 8.931

PM7_Global_Hardness_ev 4.4655

PM7_Global_Softness_ev 0.22393908856790953

PM7_Chemical_Potential_ev -4.6995

PM7_Electronigativity_ev 4.6995

PM7_Back_Donation_Energy_ev -1.116375

PM7_Electrophilicity_ev 2.4728810043668124

OPENEYE_Name 5-[(2-chloro-6-fluoro-phenyl)methyl]-6-methyl-2-morpholino-1~{H}-pyrimidin-4-one

SMILES c1cc(c(c(c1)Cl)Cc2c([nH]c(nc2=O)N3CCOCC3)C)F

Canonical_SMILES Fc1cccc(c1Cc1c(=O)nc([nH]c1C)N1CCOCC1)Cl

InChI 1/C16H17ClFN3O2/c1-10-11(9-12-13(17)3-2-4-14(12)18)15(22)20-16(19-10)21-5-7-23-8-6-21/h2-4H,5-9H2,1H3,(H,19,20,22)/f/h19H

InChI_3D 1S/C16H17ClFN3O2/c1-10-11(9-12-13(17)3-2-4-14(12)18)15(22)20-16(19-10)21-5-7-23-8-6-21/h2-4H,5-9H2,1H3,(H,19,20,22)

AuxInfo 1/1/N:15,1,3,2,11,12,13,14,16,8,7,4,6,5,9,10,23,22,18,17,19,20,21/E:(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;;;s11;s12;s8;s4s7;s9d10;s8s10;s10s11s12;d9;s13s14;s5;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;/rC:-3.4613,-2.0151,0;-2.5916,-2.5088,0;-3.4657,-1.0099,0;-1.7307,-1.0024,0;-1.7263,-2.0076,0;-2.6004,-.4985,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6023,2.5026,0;3.4654,.9976,0;3.4742,3.0027,0;4.3374,1.4977,0;-.8675,1.5026,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;.8674,-1.4976,0;4.3462,2.5028,0;-.8588,-2.5051,0;-2.6047,.5015,0;-3.8929,-2.2676,0;-2.5895,-3.0088,0;-3.9005,-.7631,0;2.1098,2.4163,0;2.4321,2.9728,0;3.7853,.6133,0;3.1422,.6161,0;3.1532,3.386,0;3.7952,3.3861,0;4.8304,1.5811,0;4.5061,1.027,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-1.1159,-.0685,0;-.6147,-.9339,0;.8674,2.0126,0;

Duplicates ChEBI183386_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183386_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183386_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183386_t0.sdf

Formula	C₁₆H₁₇ClFN₃O₂
MW	337.78
InChIKey	FLGILDJWZMEOSS-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.3632
PSA	58.22
MR	89.9717
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.18272
PM7_Total_Energy_ev	-4075.82468
PM7_Electronic_Energy_ev	-29609.52267
PM7_Dipole_Debye	7.86492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	324.33
PM7_COSMO_Volue_cubic_ang	373.23
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	8.931
PM7_Global_Hardness_ev	4.4655
PM7_Global_Softness_ev	0.22393908856790953
PM7_Chemical_Potential_ev	-4.6995
PM7_Electronigativity_ev	4.6995
PM7_Back_Donation_Energy_ev	-1.116375
PM7_Electrophilicity_ev	2.4728810043668124
OPENEYE_Name	5-[(2-chloro-6-fluoro-phenyl)methyl]-6-methyl-2-morpholino-1~{H}-pyrimidin-4-one
SMILES	c1cc(c(c(c1)Cl)Cc2c([nH]c(nc2=O)N3CCOCC3)C)F
Canonical_SMILES	Fc1cccc(c1Cc1c(=O)nc([nH]c1C)N1CCOCC1)Cl
InChI	1/C16H17ClFN3O2/c1-10-11(9-12-13(17)3-2-4-14(12)18)15(22)20-16(19-10)21-5-7-23-8-6-21/h2-4H,5-9H2,1H3,(H,19,20,22)/f/h19H
InChI_3D	1S/C16H17ClFN3O2/c1-10-11(9-12-13(17)3-2-4-14(12)18)15(22)20-16(19-10)21-5-7-23-8-6-21/h2-4H,5-9H2,1H3,(H,19,20,22)
AuxInfo	1/1/N:15,1,3,2,11,12,13,14,16,8,7,4,6,5,9,10,23,22,18,17,19,20,21/E:(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;;;s11;s12;s8;s4s7;s9d10;s8s10;s10s11s12;d9;s13s14;s5;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;/rC:-3.4613,-2.0151,0;-2.5916,-2.5088,0;-3.4657,-1.0099,0;-1.7307,-1.0024,0;-1.7263,-2.0076,0;-2.6004,-.4985,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6023,2.5026,0;3.4654,.9976,0;3.4742,3.0027,0;4.3374,1.4977,0;-.8675,1.5026,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;.8674,-1.4976,0;4.3462,2.5028,0;-.8588,-2.5051,0;-2.6047,.5015,0;-3.8929,-2.2676,0;-2.5895,-3.0088,0;-3.9005,-.7631,0;2.1098,2.4163,0;2.4321,2.9728,0;3.7853,.6133,0;3.1422,.6161,0;3.1532,3.386,0;3.7952,3.3861,0;4.8304,1.5811,0;4.5061,1.027,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-1.1159,-.0685,0;-.6147,-.9339,0;.8674,2.0126,0;
Duplicates	ChEBI183386_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183386_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183386_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183386_t0.sdf