CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192632_s0_p7_t0 (106195)

Formula C₁₇H₂₃N₂O₂

MW 287.38

InChIKey FPPACALVZZTTPJ-NVCMGALLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 2.6383

PSA 41.82

MR 91.1107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.86205

PM7_Total_Energy_ev -3355.56454

PM7_Electronic_Energy_ev -25571.73334

PM7_Dipole_Debye 12.45243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.543

PM7_LUMO_Energy_ev -4.22

PM7_COSMO_Area_square_ang 318.19

PM7_COSMO_Volue_cubic_ang 360.34

PM7_Electron_Affinity_ev 4.22

PM7_Ionization_Energy_ev 11.543

PM7_Energy_Gap_ev 7.323

PM7_Global_Hardness_ev 3.6615

PM7_Global_Softness_ev 0.27311211252219036

PM7_Chemical_Potential_ev -7.8815

PM7_Electronigativity_ev 7.8815

PM7_Back_Donation_Energy_ev -0.915375

PM7_Electrophilicity_ev 8.482594872320087

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

SMILES c1cc(cc(c1C)C)N2C(=O)CC(C2=O)[NH+]3CCCCC3

Canonical_SMILES O=C1C[C@@H](C(=O)N1c1ccc(c(c1)C)C)[NH+]1CCCCC1

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/p+1/fC17H23N2O2/h18H/q+1

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/p+1/t15-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:1.6455,6.3321,0;1.0307,5.5368,0;-.342,6.598,0;1.2635,7.2562,0;.2728,7.3932,0;.0338,5.6657,0;-1.5778,4.9025,0;-.2978,3.9098,0;-1.9189,3.9625,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;1.8751,8.0474,0;-.1051,8.319,0;-.5778,4.8746,0;0,2.0104,0;-2.1403,5.7293,0;.6426,3.5698,0;2.1411,6.2657,0;1.2217,5.0747,0;-.8372,6.6665,0;-2.1827,3.5378,0;-2.3687,4.1809,0;.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;-1.4738,2.9881,0;1.4795,8.3532,0;2.2707,7.7416,0;2.1809,8.443,0;-.568,8.1301,0;.3578,8.508,0;-.2941,8.782,0;.3221,2.3928,0;

Duplicates ChEBI192632_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192632_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192632_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192632_s0_p7_t0.sdf

Formula	C₁₇H₂₃N₂O₂
MW	287.38
InChIKey	FPPACALVZZTTPJ-NVCMGALLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	2.6383
PSA	41.82
MR	91.1107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.86205
PM7_Total_Energy_ev	-3355.56454
PM7_Electronic_Energy_ev	-25571.73334
PM7_Dipole_Debye	12.45243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.543
PM7_LUMO_Energy_ev	-4.22
PM7_COSMO_Area_square_ang	318.19
PM7_COSMO_Volue_cubic_ang	360.34
PM7_Electron_Affinity_ev	4.22
PM7_Ionization_Energy_ev	11.543
PM7_Energy_Gap_ev	7.323
PM7_Global_Hardness_ev	3.6615
PM7_Global_Softness_ev	0.27311211252219036
PM7_Chemical_Potential_ev	-7.8815
PM7_Electronigativity_ev	7.8815
PM7_Back_Donation_Energy_ev	-0.915375
PM7_Electrophilicity_ev	8.482594872320087
OPENEYE_Name	(3~{S})-1-(3,4-dimethylphenyl)-3-piperidin-1-ium-1-yl-pyrrolidine-2,5-dione
SMILES	c1cc(cc(c1C)C)N2C(=O)CC(C2=O)[NH+]3CCCCC3
Canonical_SMILES	O=C1C[C@@H](C(=O)N1c1ccc(c(c1)C)C)[NH+]1CCCCC1
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/p+1/fC17H23N2O2/h18H/q+1
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/p+1/t15-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:1.6455,6.3321,0;1.0307,5.5368,0;-.342,6.598,0;1.2635,7.2562,0;.2728,7.3932,0;.0338,5.6657,0;-1.5778,4.9025,0;-.2978,3.9098,0;-1.9189,3.9625,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;1.8751,8.0474,0;-.1051,8.319,0;-.5778,4.8746,0;0,2.0104,0;-2.1403,5.7293,0;.6426,3.5698,0;2.1411,6.2657,0;1.2217,5.0747,0;-.8372,6.6665,0;-2.1827,3.5378,0;-2.3687,4.1809,0;.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;-1.4738,2.9881,0;1.4795,8.3532,0;2.2707,7.7416,0;2.1809,8.443,0;-.568,8.1301,0;.3578,8.508,0;-.2941,8.782,0;.3221,2.3928,0;
Duplicates	ChEBI192632_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192632_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192632_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192632_s0_p7_t0.sdf