CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4994_p0 (2099)

Formula C₁₆H₁₉N₃O₃

MW 301.34

InChIKey FWVHWDSCPKXMDB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 0.7974

PSA 84.22

MR 86.8785

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.08757

PM7_Total_Energy_ev -3666.23207

PM7_Electronic_Energy_ev -26803.7472

PM7_Dipole_Debye 4.04425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.163

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 315.46

PM7_COSMO_Volue_cubic_ang 357.16

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 9.163

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 2.79624719232569

OPENEYE_Name 3-[3-[(2~{S},3~{R})-3-hydroxy-2-piperidyl]-2-oxo-propyl]quinazolin-4-one

SMILES c1ccc2c(c1)c(=O)n(cn2)CC(=O)CC3C(CCCN3)O

Canonical_SMILES O=C(Cn1cnc2c(c1=O)cccc2)C[C@@H]1NCCC[C@H]1O

InChI 1/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2

InChI_3D 1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m0/s1

AuxInfo 1/0/N:1,2,10,3,4,11,12,15,16,7,9,5,6,14,13,8,18,17,19,21,22,20/rA:41cCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;;s10;s10;s11;s13;s9s14;s9;s6d7;s12s14;s7s8s16;d8;d9;s13;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s18;s22;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;5.2068,-.9978,0;3.926,-5.2908,0;4.9119,-5.4578,0;3.5785,-4.3475,0;5.554,-4.6911,0;5.2066,-3.7478,0;5.2067,-1.9978,0;4.3408,-.4978,0;2.6012,1.5123,0;4.2171,-3.5713,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0728,-.4979,0;7.067,-3.8117,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;3.9288,-5.7908,0;3.434,-5.38,0;5.3457,-5.7065,0;4.7432,-5.9284,0;3.147,-4.6,0;3.2541,-3.967,0;5.8761,-5.0735,0;5.6988,-3.6601,0;5.7067,-1.9979,0;4.7067,-1.9978,0;4.0908,-.9308,0;4.5908,-.0648,0;4.0442,-3.1021,0;7.5008,-4.0604,0;

Duplicates ChEBI4994_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4994_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4994_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4994_p0.sdf

Formula	C₁₆H₁₉N₃O₃
MW	301.34
InChIKey	FWVHWDSCPKXMDB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	0.7974
PSA	84.22
MR	86.8785
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.08757
PM7_Total_Energy_ev	-3666.23207
PM7_Electronic_Energy_ev	-26803.7472
PM7_Dipole_Debye	4.04425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.163
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	315.46
PM7_COSMO_Volue_cubic_ang	357.16
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	9.163
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	2.79624719232569
OPENEYE_Name	3-[3-[(2~{S},3~{R})-3-hydroxy-2-piperidyl]-2-oxo-propyl]quinazolin-4-one
SMILES	c1ccc2c(c1)c(=O)n(cn2)CC(=O)CC3C(CCCN3)O
Canonical_SMILES	O=C(Cn1cnc2c(c1=O)cccc2)C[C@@H]1NCCC[C@H]1O
InChI	1/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2
InChI_3D	1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m0/s1
AuxInfo	1/0/N:1,2,10,3,4,11,12,15,16,7,9,5,6,14,13,8,18,17,19,21,22,20/rA:41cCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;;s10;s10;s11;s13;s9s14;s9;s6d7;s12s14;s7s8s16;d8;d9;s13;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s18;s22;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;5.2068,-.9978,0;3.926,-5.2908,0;4.9119,-5.4578,0;3.5785,-4.3475,0;5.554,-4.6911,0;5.2066,-3.7478,0;5.2067,-1.9978,0;4.3408,-.4978,0;2.6012,1.5123,0;4.2171,-3.5713,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0728,-.4979,0;7.067,-3.8117,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;3.9288,-5.7908,0;3.434,-5.38,0;5.3457,-5.7065,0;4.7432,-5.9284,0;3.147,-4.6,0;3.2541,-3.967,0;5.8761,-5.0735,0;5.6988,-3.6601,0;5.7067,-1.9979,0;4.7067,-1.9978,0;4.0908,-.9308,0;4.5908,-.0648,0;4.0442,-3.1021,0;7.5008,-4.0604,0;
Duplicates	ChEBI4994_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4994_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4994_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4994_p0.sdf