CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190072_p7_t0 (2532248)

Formula C₁₈H₂₃N₂O₄

MW 331.39

InChIKey LZEDSUIDZYIEKS-UYWOICDINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.5298

PSA 60.28

MR 96.1387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.88835

PM7_Total_Energy_ev -4068.50795

PM7_Electronic_Energy_ev -31745.43226

PM7_Dipole_Debye 7.34511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.501

PM7_LUMO_Energy_ev -4.113

PM7_COSMO_Area_square_ang 346.09

PM7_COSMO_Volue_cubic_ang 391.14

PM7_Electron_Affinity_ev 4.113

PM7_Ionization_Energy_ev 11.501

PM7_Energy_Gap_ev 7.388

PM7_Global_Hardness_ev 3.694

PM7_Global_Softness_ev 0.2707092582566324

PM7_Chemical_Potential_ev -7.807

PM7_Electronigativity_ev 7.807

PM7_Back_Donation_Energy_ev -0.9235

PM7_Electrophilicity_ev 8.249762994044396

OPENEYE_Name 1-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]pyrrolidine-2,5-dione

SMILES c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)N4C(=O)CCC4=O

Canonical_SMILES O=C1CCC(=O)N1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2

InChI 1/C18H22N2O4/c21-17-7-8-18(22)20(17)13-4-3-9-19(10-13)11-14-12-23-15-5-1-2-6-16(15)24-14/h1-2,5-6,13-14H,3-4,7-12H2/p+1/fC18H23N2O4/h19H/q+1

InChI_3D 1S/C18H22N2O4/c21-17-7-8-18(22)20(17)13-4-3-9-19(10-13)11-14-12-23-15-5-1-2-6-16(15)24-14/h1-2,5-6,13-14H,3-4,7-12H2/p+1/t13-,14-/m0/s1

AuxInfo 1/1/N:1,2,11,12,3,4,9,10,13,14,18,15,16,17,5,6,7,8,20,19,21,22,23,24/E:(7,8)(17,18)(21,22)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8s9;;s11;s11;;;s12s14;s15;s17;s7s8s16;s13s14s18;d7;d8;s5s15;s6s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s20;/rC:-5.8628,4.4324,0;-5.5165,3.4883,0;-5.2229,5.2081,0;-4.5302,3.3198,0;-4.2333,5.0303,0;-3.8857,4.0866,0;3.3115,.1055,0;3.0342,1.7014,0;4.1968,.5704,0;4.0253,1.5571,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.6026,5.6308,0;.8675,.4975,0;-2.255,4.6871,0;-1.1275,3.3488,0;2.5912,.7997,0;0,2.0104,0;3.1703,-.8845,0;2.5682,2.5861,0;-3.5953,5.804,0;-2.9001,3.9167,0;-6.3557,4.5166,0;-5.8363,3.104,0;-5.3952,5.6775,0;-4.3582,2.8504,0;4.6779,.7066,0;4.3821,.106,0;4.0448,2.0567,0;4.5242,1.5903,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.6039,6.1308,0;-2.1105,5.7192,0;1.0376,.0273,0;-1.8227,4.9384,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5190072_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190072_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190072_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190072_p7_t0.sdf

Formula	C₁₈H₂₃N₂O₄
MW	331.39
InChIKey	LZEDSUIDZYIEKS-UYWOICDINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.5298
PSA	60.28
MR	96.1387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.88835
PM7_Total_Energy_ev	-4068.50795
PM7_Electronic_Energy_ev	-31745.43226
PM7_Dipole_Debye	7.34511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.501
PM7_LUMO_Energy_ev	-4.113
PM7_COSMO_Area_square_ang	346.09
PM7_COSMO_Volue_cubic_ang	391.14
PM7_Electron_Affinity_ev	4.113
PM7_Ionization_Energy_ev	11.501
PM7_Energy_Gap_ev	7.388
PM7_Global_Hardness_ev	3.694
PM7_Global_Softness_ev	0.2707092582566324
PM7_Chemical_Potential_ev	-7.807
PM7_Electronigativity_ev	7.807
PM7_Back_Donation_Energy_ev	-0.9235
PM7_Electrophilicity_ev	8.249762994044396
OPENEYE_Name	1-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]pyrrolidine-2,5-dione
SMILES	c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)N4C(=O)CCC4=O
Canonical_SMILES	O=C1CCC(=O)N1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2
InChI	1/C18H22N2O4/c21-17-7-8-18(22)20(17)13-4-3-9-19(10-13)11-14-12-23-15-5-1-2-6-16(15)24-14/h1-2,5-6,13-14H,3-4,7-12H2/p+1/fC18H23N2O4/h19H/q+1
InChI_3D	1S/C18H22N2O4/c21-17-7-8-18(22)20(17)13-4-3-9-19(10-13)11-14-12-23-15-5-1-2-6-16(15)24-14/h1-2,5-6,13-14H,3-4,7-12H2/p+1/t13-,14-/m0/s1
AuxInfo	1/1/N:1,2,11,12,3,4,9,10,13,14,18,15,16,17,5,6,7,8,20,19,21,22,23,24/E:(7,8)(17,18)(21,22)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8s9;;s11;s11;;;s12s14;s15;s17;s7s8s16;s13s14s18;d7;d8;s5s15;s6s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s20;/rC:-5.8628,4.4324,0;-5.5165,3.4883,0;-5.2229,5.2081,0;-4.5302,3.3198,0;-4.2333,5.0303,0;-3.8857,4.0866,0;3.3115,.1055,0;3.0342,1.7014,0;4.1968,.5704,0;4.0253,1.5571,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.6026,5.6308,0;.8675,.4975,0;-2.255,4.6871,0;-1.1275,3.3488,0;2.5912,.7997,0;0,2.0104,0;3.1703,-.8845,0;2.5682,2.5861,0;-3.5953,5.804,0;-2.9001,3.9167,0;-6.3557,4.5166,0;-5.8363,3.104,0;-5.3952,5.6775,0;-4.3582,2.8504,0;4.6779,.7066,0;4.3821,.106,0;4.0448,2.0567,0;4.5242,1.5903,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.6039,6.1308,0;-2.1105,5.7192,0;1.0376,.0273,0;-1.8227,4.9384,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5190072_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190072_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190072_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190072_p7_t0.sdf