CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191398_s0_p7_t0 (2533717)

Formula C₂₃H₂₅N₂O₅

MW 409.46

InChIKey QQQVICPVGHLWDF-URBKUYINNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

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 2.98

logP 3.1009

PSA 69.51

MR 117.293

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.55434

PM7_Total_Energy_ev -5003.90234

PM7_Electronic_Energy_ev -42697.03349

PM7_Dipole_Debye 10.10589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.524

PM7_LUMO_Energy_ev -4.19

PM7_COSMO_Area_square_ang 413.47

PM7_COSMO_Volue_cubic_ang 477.43

PM7_Electron_Affinity_ev 4.19

PM7_Ionization_Energy_ev 11.524

PM7_Energy_Gap_ev 7.334

PM7_Global_Hardness_ev 3.667

PM7_Global_Softness_ev 0.2727024815925825

PM7_Chemical_Potential_ev -7.857

PM7_Electronigativity_ev 7.857

PM7_Back_Donation_Energy_ev -0.91675

PM7_Electrophilicity_ev 8.41729601854377

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

SMILES c1ccc(cc1)C2C(=O)N(C(=O)O2)C3CCC[NH+](C3)CC4COc5ccccc5O4

Canonical_SMILES O=C1O[C@@H](C(=O)N1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2)c1ccccc1

InChI 1/C23H24N2O5/c26-22-21(16-7-2-1-3-8-16)30-23(27)25(22)17-9-6-12-24(13-17)14-18-15-28-19-10-4-5-11-20(19)29-18/h1-5,7-8,10-11,17-18,21H,6,9,12-15H2/p+1/fC23H25N2O5/h24H/q+1

InChI_3D 1S/C23H24N2O5/c26-22-21(16-7-2-1-3-8-16)30-23(27)25(22)17-9-6-12-24(13-17)14-18-15-28-19-10-4-5-11-20(19)29-18/h1-5,7-8,10-11,17-18,21H,6,9,12-15H2/p+1/t17-,18-,21+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,15,6,7,16,8,9,17,18,23,19,10,21,22,11,12,20,13,14,25,24,26,27,28,29,30/E:(2,3)(7,8)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s15;s15;;;s10s13;s16s18;s19;s22;s13s14s21;s17s18s23;d13;d14;s11s19;s12s22;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s25;/rC:7.0227,1.7729,0;6.5884,.8722,0;6.4646,2.6027,0;-5.8628,4.4324,0;-5.5165,3.4883,0;5.5857,.8005,0;5.462,2.531,0;-5.2229,5.2081,0;-4.5302,3.3198,0;5.0174,1.6295,0;-4.2333,5.0303,0;-3.8857,4.0866,0;3.03,1.6998,0;3.3103,.1024,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.6026,5.6308,0;4.02,1.5582,0;.8675,.4975,0;-2.255,4.6871,0;-1.1275,3.3488,0;2.5912,.7997,0;0,2.0104,0;2.5616,2.5833,0;3.1699,-.8877,0;-3.5953,5.804,0;-2.9001,3.9167,0;4.1972,.5738,0;7.5214,1.8086,0;6.8692,.4585,0;6.6837,3.0522,0;-6.3557,4.5166,0;-5.8363,3.104,0;5.3686,.3501,0;5.1829,2.946,0;-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;4.0377,2.0579,0;1.0376,.0273,0;-1.8227,4.9384,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5191398_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191398_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191398_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191398_s0_p7_t0.sdf

Formula	C₂₃H₂₅N₂O₅
MW	409.46
InChIKey	QQQVICPVGHLWDF-URBKUYINNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
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	2.98
logP	3.1009
PSA	69.51
MR	117.293
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.55434
PM7_Total_Energy_ev	-5003.90234
PM7_Electronic_Energy_ev	-42697.03349
PM7_Dipole_Debye	10.10589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.524
PM7_LUMO_Energy_ev	-4.19
PM7_COSMO_Area_square_ang	413.47
PM7_COSMO_Volue_cubic_ang	477.43
PM7_Electron_Affinity_ev	4.19
PM7_Ionization_Energy_ev	11.524
PM7_Energy_Gap_ev	7.334
PM7_Global_Hardness_ev	3.667
PM7_Global_Softness_ev	0.2727024815925825
PM7_Chemical_Potential_ev	-7.857
PM7_Electronigativity_ev	7.857
PM7_Back_Donation_Energy_ev	-0.91675
PM7_Electrophilicity_ev	8.41729601854377
OPENEYE_Name	(5~{R})-3-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]-5-phenyl-oxazolidine-2,4-dione
SMILES	c1ccc(cc1)C2C(=O)N(C(=O)O2)C3CCC[NH+](C3)CC4COc5ccccc5O4
Canonical_SMILES	O=C1O[C@@H](C(=O)N1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2)c1ccccc1
InChI	1/C23H24N2O5/c26-22-21(16-7-2-1-3-8-16)30-23(27)25(22)17-9-6-12-24(13-17)14-18-15-28-19-10-4-5-11-20(19)29-18/h1-5,7-8,10-11,17-18,21H,6,9,12-15H2/p+1/fC23H25N2O5/h24H/q+1
InChI_3D	1S/C23H24N2O5/c26-22-21(16-7-2-1-3-8-16)30-23(27)25(22)17-9-6-12-24(13-17)14-18-15-28-19-10-4-5-11-20(19)29-18/h1-5,7-8,10-11,17-18,21H,6,9,12-15H2/p+1/t17-,18-,21+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,15,6,7,16,8,9,17,18,23,19,10,21,22,11,12,20,13,14,25,24,26,27,28,29,30/E:(2,3)(7,8)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s15;s15;;;s10s13;s16s18;s19;s22;s13s14s21;s17s18s23;d13;d14;s11s19;s12s22;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s25;/rC:7.0227,1.7729,0;6.5884,.8722,0;6.4646,2.6027,0;-5.8628,4.4324,0;-5.5165,3.4883,0;5.5857,.8005,0;5.462,2.531,0;-5.2229,5.2081,0;-4.5302,3.3198,0;5.0174,1.6295,0;-4.2333,5.0303,0;-3.8857,4.0866,0;3.03,1.6998,0;3.3103,.1024,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.6026,5.6308,0;4.02,1.5582,0;.8675,.4975,0;-2.255,4.6871,0;-1.1275,3.3488,0;2.5912,.7997,0;0,2.0104,0;2.5616,2.5833,0;3.1699,-.8877,0;-3.5953,5.804,0;-2.9001,3.9167,0;4.1972,.5738,0;7.5214,1.8086,0;6.8692,.4585,0;6.6837,3.0522,0;-6.3557,4.5166,0;-5.8363,3.104,0;5.3686,.3501,0;5.1829,2.946,0;-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;4.0377,2.0579,0;1.0376,.0273,0;-1.8227,4.9384,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5191398_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191398_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191398_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191398_s0_p7_t0.sdf