CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191398_s0_p0_t1 (2533716)

Formula C₂₃H₂₄N₂O₅

MW 408.45

InChIKey ZRTSMCVJDCJVBD-JIWIWTONNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

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 3.35

logP 3.4429

PSA 78.27

MR 116.582

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.35202

PM7_Total_Energy_ev -4994.95045

PM7_Electronic_Energy_ev -41694.36691

PM7_Dipole_Debye 21.98637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.522

PM7_LUMO_Energy_ev -1.388

PM7_COSMO_Area_square_ang 410.59

PM7_COSMO_Volue_cubic_ang 473.39

PM7_Electron_Affinity_ev 1.388

PM7_Ionization_Energy_ev 6.522

PM7_Energy_Gap_ev 5.134

PM7_Global_Hardness_ev 2.567

PM7_Global_Softness_ev 0.38955979742890534

PM7_Chemical_Potential_ev -3.955

PM7_Electronigativity_ev 3.955

PM7_Back_Donation_Energy_ev -0.64175

PM7_Electrophilicity_ev 3.0467520451889367

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

SMILES c1ccc(cc1)c2c(n(c(=O)o2)C3CCC[NH+](C3)CC4COc5ccccc5O4)[O-]

Canonical_SMILES O=c1oc(c(n1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2)O)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/h1-5,7-8,10-11,17-18,26H,6,9,12-15H2/f/h26h,24H

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/h1-5,7-8,10-11,17-18,26H,6,9,12-15H2/p+1/t17-,18-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,16,6,7,17,8,9,18,19,23,20,10,21,22,11,12,13,14,15,25,24,26,27,28,29,30/E:(2,3)(7,8)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;d13;;;s16;s16;;;s17s19;s20;s22;s14s15s21;s18s19s23;s14;d15;s11s20;s12s22;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s25;/rC:6.11,3.7249,0;6.3889,2.7646,0;5.1402,3.9691,0;-5.8628,4.4324,0;-5.5165,3.4883,0;5.6911,2.0411,0;4.4423,3.2456,0;-5.2229,5.2081,0;-4.5302,3.3198,0;4.7142,2.2779,0;-4.2333,5.0303,0;-3.8857,4.0866,0;4.02,1.5582,0;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;.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;6.4571,4.0848,0;6.8743,2.6446,0;5.0028,4.4498,0;-6.3557,4.5166,0;-5.8363,3.104,0;5.8306,1.5609,0;3.9575,3.3677,0;-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;1.0376,.0273,0;-1.8227,4.9384,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5191398_s0_p0_t1;CHEMBL5191398_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191398_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191398_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191398_s0_p0_t1.sdf

Formula	C₂₃H₂₄N₂O₅
MW	408.45
InChIKey	ZRTSMCVJDCJVBD-JIWIWTONNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
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	3.35
logP	3.4429
PSA	78.27
MR	116.582
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.35202
PM7_Total_Energy_ev	-4994.95045
PM7_Electronic_Energy_ev	-41694.36691
PM7_Dipole_Debye	21.98637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.522
PM7_LUMO_Energy_ev	-1.388
PM7_COSMO_Area_square_ang	410.59
PM7_COSMO_Volue_cubic_ang	473.39
PM7_Electron_Affinity_ev	1.388
PM7_Ionization_Energy_ev	6.522
PM7_Energy_Gap_ev	5.134
PM7_Global_Hardness_ev	2.567
PM7_Global_Softness_ev	0.38955979742890534
PM7_Chemical_Potential_ev	-3.955
PM7_Electronigativity_ev	3.955
PM7_Back_Donation_Energy_ev	-0.64175
PM7_Electrophilicity_ev	3.0467520451889367
OPENEYE_Name	3-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]-2-oxo-5-phenyl-oxazol-4-olate
SMILES	c1ccc(cc1)c2c(n(c(=O)o2)C3CCC[NH+](C3)CC4COc5ccccc5O4)[O-]
Canonical_SMILES	O=c1oc(c(n1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2)O)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/h1-5,7-8,10-11,17-18,26H,6,9,12-15H2/f/h26h,24H
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/h1-5,7-8,10-11,17-18,26H,6,9,12-15H2/p+1/t17-,18-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,16,6,7,17,8,9,18,19,23,20,10,21,22,11,12,13,14,15,25,24,26,27,28,29,30/E:(2,3)(7,8)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;d13;;;s16;s16;;;s17s19;s20;s22;s14s15s21;s18s19s23;s14;d15;s11s20;s12s22;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s25;/rC:6.11,3.7249,0;6.3889,2.7646,0;5.1402,3.9691,0;-5.8628,4.4324,0;-5.5165,3.4883,0;5.6911,2.0411,0;4.4423,3.2456,0;-5.2229,5.2081,0;-4.5302,3.3198,0;4.7142,2.2779,0;-4.2333,5.0303,0;-3.8857,4.0866,0;4.02,1.5582,0;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;.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;6.4571,4.0848,0;6.8743,2.6446,0;5.0028,4.4498,0;-6.3557,4.5166,0;-5.8363,3.104,0;5.8306,1.5609,0;3.9575,3.3677,0;-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;1.0376,.0273,0;-1.8227,4.9384,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5191398_s0_p0_t1;CHEMBL5191398_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191398_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191398_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191398_s0_p0_t1.sdf