CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177553_s0_p0 (93814)

Formula C₂₅H₂₈N₂O₂

MW 388.51

InChIKey VCMZUKHJKLNFPH-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.0531

PSA 49.41

MR 123.48

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.07405

PM7_Total_Energy_ev -4411.50352

PM7_Electronic_Energy_ev -38537.33063

PM7_Dipole_Debye 3.25705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -0.174

PM7_COSMO_Area_square_ang 413.95

PM7_COSMO_Volue_cubic_ang 490.37

PM7_Electron_Affinity_ev 0.174

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 8.751

PM7_Global_Hardness_ev 4.3755

PM7_Global_Softness_ev 0.22854530910753057

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -1.093875

PM7_Electrophilicity_ev 2.36520971888927

OPENEYE_Name (3~{R})-3-[1-[(~{E})-cinnamyl]-4-piperidyl]-3-phenyl-piperidine-2,6-dione

SMILES c1ccc(cc1)C=CCN2CCC(CC2)C3(C(=O)NC(=O)CC3)c4ccccc4

Canonical_SMILES O=C1CC[C@@](C(=O)N1)([C@@H]1CCN(CC1)C/C=C/c1ccccc1)c1ccccc1

InChI 1/C25H28N2O2/c28-23-13-16-25(24(29)26-23,21-11-5-2-6-12-21)22-14-18-27(19-15-22)17-7-10-20-8-3-1-4-9-20/h1-12,22H,13-19H2,(H,26,28,29)/f/h26H

InChI_3D 1S/C25H28N2O2/c28-23-13-16-25(24(29)26-23,21-11-5-2-6-12-21)22-14-18-27(19-15-22)17-7-10-20-8-3-1-4-9-20/h1-12,22H,13-19H2,(H,26,28,29)/b10-7+/t25-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,16,7,8,15,9,10,17,19,20,18,25,21,22,11,12,23,13,14,24,26,27,28,29/E:(3,4)(5,6)(8,9)(11,12)(14,15)(18,19)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;w15;s13;s17;;;s19;s20;s19s20;s12s14s18s23;s16;s13s14;s21s22s25;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s26;/rC:-.3027,-8.5099,0;4.5714,1.1469,0;-.947,-7.745,0;.6828,-8.34,0;4.2312,.2065,0;3.9316,1.9155,0;-.6023,-6.8008,0;1.0275,-7.3958,0;3.2411,.0329,0;2.9415,1.7419,0;.3867,-6.6214,0;2.5912,.7997,0;-.8675,1.5027,0;.8675,1.5027,0;.7296,-5.682,0;.0876,-4.9153,0;-.8675,.4975,0;;2.1071,-1.9129,0;.4774,-1.318,0;1.7624,-2.8572,0;.1326,-2.2622,0;1.4629,-1.1481,0;.8675,.4975,0;.4305,-3.976,0;0,2.0104,0;.7734,-3.0366,0;-1.735,2.0001,0;1.735,2.0001,0;-.4742,-8.9795,0;5.0639,1.2333,0;-1.4394,-7.8321,0;1.0032,-8.7238,0;4.5528,-.1763,0;4.1037,2.3849,0;-.9245,-6.4184,0;1.5202,-7.3109,0;3.071,-.4373,0;2.6216,2.1261,0;1.2221,-5.5956,0;-.4049,-5.0017,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;2.4282,-1.5296,0;2.5402,-2.1629,0;-.0149,-1.2302,0;.4788,-.818,0;2.2549,-2.9435,0;1.7639,-3.3572,0;-.1906,-2.6436,0;-.2996,-2.0109,0;1.8959,-.8981,0;-.0392,-3.8045,0;.9002,-4.1474,0;0,2.5104,0;

Duplicates ChEBI177553_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177553_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177553_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177553_s0_p0.sdf

Formula	C₂₅H₂₈N₂O₂
MW	388.51
InChIKey	VCMZUKHJKLNFPH-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.0531
PSA	49.41
MR	123.48
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.07405
PM7_Total_Energy_ev	-4411.50352
PM7_Electronic_Energy_ev	-38537.33063
PM7_Dipole_Debye	3.25705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-0.174
PM7_COSMO_Area_square_ang	413.95
PM7_COSMO_Volue_cubic_ang	490.37
PM7_Electron_Affinity_ev	0.174
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	8.751
PM7_Global_Hardness_ev	4.3755
PM7_Global_Softness_ev	0.22854530910753057
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-1.093875
PM7_Electrophilicity_ev	2.36520971888927
OPENEYE_Name	(3~{R})-3-[1-[(~{E})-cinnamyl]-4-piperidyl]-3-phenyl-piperidine-2,6-dione
SMILES	c1ccc(cc1)C=CCN2CCC(CC2)C3(C(=O)NC(=O)CC3)c4ccccc4
Canonical_SMILES	O=C1CC[C@@](C(=O)N1)([C@@H]1CCN(CC1)C/C=C/c1ccccc1)c1ccccc1
InChI	1/C25H28N2O2/c28-23-13-16-25(24(29)26-23,21-11-5-2-6-12-21)22-14-18-27(19-15-22)17-7-10-20-8-3-1-4-9-20/h1-12,22H,13-19H2,(H,26,28,29)/f/h26H
InChI_3D	1S/C25H28N2O2/c28-23-13-16-25(24(29)26-23,21-11-5-2-6-12-21)22-14-18-27(19-15-22)17-7-10-20-8-3-1-4-9-20/h1-12,22H,13-19H2,(H,26,28,29)/b10-7+/t25-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,16,7,8,15,9,10,17,19,20,18,25,21,22,11,12,23,13,14,24,26,27,28,29/E:(3,4)(5,6)(8,9)(11,12)(14,15)(18,19)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;w15;s13;s17;;;s19;s20;s19s20;s12s14s18s23;s16;s13s14;s21s22s25;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s26;/rC:-.3027,-8.5099,0;4.5714,1.1469,0;-.947,-7.745,0;.6828,-8.34,0;4.2312,.2065,0;3.9316,1.9155,0;-.6023,-6.8008,0;1.0275,-7.3958,0;3.2411,.0329,0;2.9415,1.7419,0;.3867,-6.6214,0;2.5912,.7997,0;-.8675,1.5027,0;.8675,1.5027,0;.7296,-5.682,0;.0876,-4.9153,0;-.8675,.4975,0;;2.1071,-1.9129,0;.4774,-1.318,0;1.7624,-2.8572,0;.1326,-2.2622,0;1.4629,-1.1481,0;.8675,.4975,0;.4305,-3.976,0;0,2.0104,0;.7734,-3.0366,0;-1.735,2.0001,0;1.735,2.0001,0;-.4742,-8.9795,0;5.0639,1.2333,0;-1.4394,-7.8321,0;1.0032,-8.7238,0;4.5528,-.1763,0;4.1037,2.3849,0;-.9245,-6.4184,0;1.5202,-7.3109,0;3.071,-.4373,0;2.6216,2.1261,0;1.2221,-5.5956,0;-.4049,-5.0017,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;2.4282,-1.5296,0;2.5402,-2.1629,0;-.0149,-1.2302,0;.4788,-.818,0;2.2549,-2.9435,0;1.7639,-3.3572,0;-.1906,-2.6436,0;-.2996,-2.0109,0;1.8959,-.8981,0;-.0392,-3.8045,0;.9002,-4.1474,0;0,2.5104,0;
Duplicates	ChEBI177553_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177553_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177553_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177553_s0_p0.sdf