CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187694_p7 (2529622)

Formula C₁₉H₂₅N₂O₅

MW 361.42

InChIKey NXNGROOSSXSQBZ-SLIKYJOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.1382

PSA 69.51

MR 102.458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.12095

PM7_Total_Energy_ev -4513.51119

PM7_Electronic_Energy_ev -36581.22059

PM7_Dipole_Debye 7.72862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.527

PM7_LUMO_Energy_ev -4.186

PM7_COSMO_Area_square_ang 370.95

PM7_COSMO_Volue_cubic_ang 427.85

PM7_Electron_Affinity_ev 4.186

PM7_Ionization_Energy_ev 11.527

PM7_Energy_Gap_ev 7.341

PM7_Global_Hardness_ev 3.6705

PM7_Global_Softness_ev 0.27244244653316985

PM7_Chemical_Potential_ev -7.8565

PM7_Electronigativity_ev 7.8565

PM7_Back_Donation_Energy_ev -0.917625

PM7_Electrophilicity_ev 8.408199461926168

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

SMILES c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)N4C(=O)C(OC4=O)(C)C

Canonical_SMILES O=C1OC(C(=O)N1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2)(C)C

InChI 1/C19H24N2O5/c1-19(2)17(22)21(18(23)26-19)13-6-5-9-20(10-13)11-14-12-24-15-7-3-4-8-16(15)25-14/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3/p+1/fC19H25N2O5/h20H/q+1

InChI_3D 1S/C19H24N2O5/c1-19(2)17(22)21(18(23)26-19)13-6-5-9-20(10-13)11-14-12-24-15-7-3-4-8-16(15)25-14/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3/p+1/t13-,14-/m0/s1

AuxInfo 1/1/N:17,18,1,2,9,10,3,4,11,12,19,13,14,15,5,6,7,8,16,21,20,22,23,24,25,26/E:(1,2)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;;;s10s12;s13;s7;s16;s16;s15;s7s8s14;s11s12s19;d7;d8;s5s13;s6s15;s8s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s21;/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;2.1701,-.7196,0;.645,-1.2715,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.6026,5.6308,0;.8675,.4975,0;-2.255,4.6871,0;2.2015,-1.7192,0;3.9349,-1.4781,0;2.4441,-2.6893,0;-1.1275,3.3488,0;1.2077,-.4429,0;0,2.0104,0;2.9594,-.1056,0;-.3544,-1.3043,0;-3.5953,5.804,0;-2.9001,3.9167,0;1.2625,-2.0638,0;-6.3557,4.5166,0;-5.8363,3.104,0;-5.3952,5.6775,0;-4.3582,2.8504,0;-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;1.36,.5838,0;-1.8227,4.9384,0;3.866,-.9828,0;4.0037,-1.9733,0;4.4301,-1.4092,0;2.9291,-2.5681,0;1.959,-2.8106,0;2.5653,-3.1744,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5187694_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187694_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187694_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187694_p7.sdf

Formula	C₁₉H₂₅N₂O₅
MW	361.42
InChIKey	NXNGROOSSXSQBZ-SLIKYJOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.1382
PSA	69.51
MR	102.458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.12095
PM7_Total_Energy_ev	-4513.51119
PM7_Electronic_Energy_ev	-36581.22059
PM7_Dipole_Debye	7.72862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.527
PM7_LUMO_Energy_ev	-4.186
PM7_COSMO_Area_square_ang	370.95
PM7_COSMO_Volue_cubic_ang	427.85
PM7_Electron_Affinity_ev	4.186
PM7_Ionization_Energy_ev	11.527
PM7_Energy_Gap_ev	7.341
PM7_Global_Hardness_ev	3.6705
PM7_Global_Softness_ev	0.27244244653316985
PM7_Chemical_Potential_ev	-7.8565
PM7_Electronigativity_ev	7.8565
PM7_Back_Donation_Energy_ev	-0.917625
PM7_Electrophilicity_ev	8.408199461926168
OPENEYE_Name	3-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]-5,5-dimethyl-oxazolidine-2,4-dione
SMILES	c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)N4C(=O)C(OC4=O)(C)C
Canonical_SMILES	O=C1OC(C(=O)N1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2)(C)C
InChI	1/C19H24N2O5/c1-19(2)17(22)21(18(23)26-19)13-6-5-9-20(10-13)11-14-12-24-15-7-3-4-8-16(15)25-14/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3/p+1/fC19H25N2O5/h20H/q+1
InChI_3D	1S/C19H24N2O5/c1-19(2)17(22)21(18(23)26-19)13-6-5-9-20(10-13)11-14-12-24-15-7-3-4-8-16(15)25-14/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3/p+1/t13-,14-/m0/s1
AuxInfo	1/1/N:17,18,1,2,9,10,3,4,11,12,19,13,14,15,5,6,7,8,16,21,20,22,23,24,25,26/E:(1,2)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;;;s10s12;s13;s7;s16;s16;s15;s7s8s14;s11s12s19;d7;d8;s5s13;s6s15;s8s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s21;/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;2.1701,-.7196,0;.645,-1.2715,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.6026,5.6308,0;.8675,.4975,0;-2.255,4.6871,0;2.2015,-1.7192,0;3.9349,-1.4781,0;2.4441,-2.6893,0;-1.1275,3.3488,0;1.2077,-.4429,0;0,2.0104,0;2.9594,-.1056,0;-.3544,-1.3043,0;-3.5953,5.804,0;-2.9001,3.9167,0;1.2625,-2.0638,0;-6.3557,4.5166,0;-5.8363,3.104,0;-5.3952,5.6775,0;-4.3582,2.8504,0;-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;1.36,.5838,0;-1.8227,4.9384,0;3.866,-.9828,0;4.0037,-1.9733,0;4.4301,-1.4092,0;2.9291,-2.5681,0;1.959,-2.8106,0;2.5653,-3.1744,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5187694_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187694_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187694_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187694_p7.sdf