CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192632_s0_p0_t0 (106193)

Formula C₁₇H₂₂N₂O₂

MW 286.37

InChIKey FPPACALVZZTTPJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 2.4241

PSA 40.62

MR 90.148

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.96632

PM7_Total_Energy_ev -3348.48263

PM7_Electronic_Energy_ev -25157.05035

PM7_Dipole_Debye 2.23502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev 0.034

PM7_COSMO_Area_square_ang 319.59

PM7_COSMO_Volue_cubic_ang 356.01

PM7_Electron_Affinity_ev -0.034

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.979

PM7_Global_Hardness_ev 4.4895

PM7_Global_Softness_ev 0.22274195344693173

PM7_Chemical_Potential_ev -4.4555

PM7_Electronigativity_ev 4.4555

PM7_Back_Donation_Energy_ev -1.122375

PM7_Electrophilicity_ev 2.2108787448490923

OPENEYE_Name (3~{S})-1-(3,4-dimethylphenyl)-3-(1-piperidyl)pyrrolidine-2,5-dione

SMILES c1cc(cc(c1C)C)N2C(=O)CC(C2=O)N3CCCCC3

Canonical_SMILES O=C1C[C@@H](C(=O)N1c1ccc(c(c1)C)C)N1CCCCC1

InChI 1/C17H22N2O2/c1-12-6-7-14(10-13(12)2)19-16(20)11-15(17(19)21)18-8-4-3-5-9-18/h6-7,10,15H,3-5,8-9,11H2,1-2H3

InChI_3D 1S/C17H22N2O2/c1-12-6-7-14(10-13(12)2)19-16(20)11-15(17(19)21)18-8-4-3-5-9-18/h6-7,10,15H,3-5,8-9,11H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:16,17,10,11,12,1,2,13,14,3,9,4,5,6,15,7,8,19,18,20,21/E:(4,5)(8,9)/rA:43cCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;;s10;s10;s11;s12;s8s9;s4;s5;s6s7s8;s13s14s15;d7;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:.1465,8.5786,0;.0391,7.5791,0;1.7642,7.3938,0;1.0622,8.9806,0;1.8716,8.3932,0;.8474,6.9817,0;1.401,4.5691,0;-.2098,4.7397,0;.9959,3.6549,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.7604,0;1.169,9.9748,0;2.7855,8.7991,0;.6604,5.2417,0;0,2.0104,0;2.3794,4.7759,0;-1.1236,5.1459,0;-.2569,8.874,0;-.4188,7.3782,0;2.1688,7.1001,0;.892,3.1658,0;1.4716,3.5009,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4972,3.7077,0;1.6662,9.9214,0;.6719,10.0283,0;1.2225,10.472,0;2.5825,9.2561,0;2.9884,8.3422,0;3.2424,9.0021,0;

Duplicates ChEBI192632_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192632_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192632_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192632_s0_p0_t0.sdf

Formula	C₁₇H₂₂N₂O₂
MW	286.37
InChIKey	FPPACALVZZTTPJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	2.4241
PSA	40.62
MR	90.148
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.96632
PM7_Total_Energy_ev	-3348.48263
PM7_Electronic_Energy_ev	-25157.05035
PM7_Dipole_Debye	2.23502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	0.034
PM7_COSMO_Area_square_ang	319.59
PM7_COSMO_Volue_cubic_ang	356.01
PM7_Electron_Affinity_ev	-0.034
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.979
PM7_Global_Hardness_ev	4.4895
PM7_Global_Softness_ev	0.22274195344693173
PM7_Chemical_Potential_ev	-4.4555
PM7_Electronigativity_ev	4.4555
PM7_Back_Donation_Energy_ev	-1.122375
PM7_Electrophilicity_ev	2.2108787448490923
OPENEYE_Name	(3~{S})-1-(3,4-dimethylphenyl)-3-(1-piperidyl)pyrrolidine-2,5-dione
SMILES	c1cc(cc(c1C)C)N2C(=O)CC(C2=O)N3CCCCC3
Canonical_SMILES	O=C1C[C@@H](C(=O)N1c1ccc(c(c1)C)C)N1CCCCC1
InChI	1/C17H22N2O2/c1-12-6-7-14(10-13(12)2)19-16(20)11-15(17(19)21)18-8-4-3-5-9-18/h6-7,10,15H,3-5,8-9,11H2,1-2H3
InChI_3D	1S/C17H22N2O2/c1-12-6-7-14(10-13(12)2)19-16(20)11-15(17(19)21)18-8-4-3-5-9-18/h6-7,10,15H,3-5,8-9,11H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:16,17,10,11,12,1,2,13,14,3,9,4,5,6,15,7,8,19,18,20,21/E:(4,5)(8,9)/rA:43cCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;;s10;s10;s11;s12;s8s9;s4;s5;s6s7s8;s13s14s15;d7;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:.1465,8.5786,0;.0391,7.5791,0;1.7642,7.3938,0;1.0622,8.9806,0;1.8716,8.3932,0;.8474,6.9817,0;1.401,4.5691,0;-.2098,4.7397,0;.9959,3.6549,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.7604,0;1.169,9.9748,0;2.7855,8.7991,0;.6604,5.2417,0;0,2.0104,0;2.3794,4.7759,0;-1.1236,5.1459,0;-.2569,8.874,0;-.4188,7.3782,0;2.1688,7.1001,0;.892,3.1658,0;1.4716,3.5009,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4972,3.7077,0;1.6662,9.9214,0;.6719,10.0283,0;1.2225,10.472,0;2.5825,9.2561,0;2.9884,8.3422,0;3.2424,9.0021,0;
Duplicates	ChEBI192632_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192632_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192632_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192632_s0_p0_t0.sdf