CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191833_p0 (2534172)

Formula C₂₂H₂₇N₃O₆

MW 429.47

InChIKey QNPQFZYWMHKTRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.0743

PSA 88.62

MR 120.775

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.26836

PM7_Total_Energy_ev -5396.42266

PM7_Electronic_Energy_ev -46344.51359

PM7_Dipole_Debye 2.80647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -1.227

PM7_COSMO_Area_square_ang 425.08

PM7_COSMO_Volue_cubic_ang 492.53

PM7_Electron_Affinity_ev 1.227

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 3.320842402057776

OPENEYE_Name 1-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-piperidyl]-3-tetrahydropyran-4-yl-imidazolidine-2,4,5-trione

SMILES c1ccc2c(c1)OCC(O2)CN3CCCC(C3)N4C(=O)C(=O)N(C4=O)C5CCOCC5

Canonical_SMILES O=C1C(=O)N(C(=O)N1[C@H]1CCCN(C1)C[C@H]1COc2c(O1)cccc2)C1CCOCC1

InChI 1/C22H27N3O6/c26-20-21(27)25(22(28)24(20)15-7-10-29-11-8-15)16-4-3-9-23(12-16)13-17-14-30-18-5-1-2-6-19(18)31-17/h1-2,5-6,15-17H,3-4,7-14H2

InChI_3D 1S/C22H27N3O6/c26-20-21(27)25(22(28)24(20)15-7-10-29-11-8-15)16-4-3-9-23(12-16)13-17-14-30-18-5-1-2-6-19(18)31-17/h1-2,5-6,15-17H,3-4,7-14H2/t16-,17-/m0/s1

AuxInfo 1/0/N:1,2,10,11,3,4,12,13,14,16,17,15,22,18,20,19,21,5,6,8,7,9,25,24,23,27,26,28,31,29,30/E:(7,8)(10,11)/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;;;s10;;s12;s13;;s11s15;s12s13;s18;s21;s7s9s19;s8s9s20;s14s15s22;d7;d8;d9;s5s18;s6s21;s16s17;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;/rC:-2.9233,6.8901,0;-3.2667,5.9449,0;-1.9341,7.071,0;-2.6209,5.1806,0;-1.2918,6.2974,0;-1.634,5.3517,0;3.03,1.6998,0;4.02,1.5582,0;3.3103,.1024,0;-.8675,.4975,0;;6.7665,-.2897,0;5.1834,-.9996,0;-.8675,1.5027,0;.8675,1.5027,0;7.1778,-1.2069,0;5.5947,-1.9168,0;.3422,5.7061,0;.8675,.4975,0;5.7714,-.1907,0;0,4.7604,0;0,3.0104,0;2.5912,.7997,0;4.1972,.5738,0;0,2.0104,0;2.5616,2.5833,0;4.7142,2.2779,0;3.1699,-.8877,0;-.3054,6.4781,0;-.9898,4.5868,0;6.594,-2.0251,0;-3.246,7.272,0;-3.7589,5.8571,0;-1.7634,7.541,0;-2.7918,4.7107,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;6.7294,.209,0;7.2512,-.1669,0;4.7694,-1.2799,0;4.8358,-.6402,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;7.5911,-.9253,0;7.5275,-1.5642,0;5.629,-2.4156,0;5.1097,-2.0381,0;.6634,6.0893,0;.7755,5.4566,0;1.0376,.0273,0;5.9075,.2905,0;.4925,4.674,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL5191833_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191833_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191833_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191833_p0.sdf

Formula	C₂₂H₂₇N₃O₆
MW	429.47
InChIKey	QNPQFZYWMHKTRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.0743
PSA	88.62
MR	120.775
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.26836
PM7_Total_Energy_ev	-5396.42266
PM7_Electronic_Energy_ev	-46344.51359
PM7_Dipole_Debye	2.80647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-1.227
PM7_COSMO_Area_square_ang	425.08
PM7_COSMO_Volue_cubic_ang	492.53
PM7_Electron_Affinity_ev	1.227
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	3.320842402057776
OPENEYE_Name	1-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-piperidyl]-3-tetrahydropyran-4-yl-imidazolidine-2,4,5-trione
SMILES	c1ccc2c(c1)OCC(O2)CN3CCCC(C3)N4C(=O)C(=O)N(C4=O)C5CCOCC5
Canonical_SMILES	O=C1C(=O)N(C(=O)N1[C@H]1CCCN(C1)C[C@H]1COc2c(O1)cccc2)C1CCOCC1
InChI	1/C22H27N3O6/c26-20-21(27)25(22(28)24(20)15-7-10-29-11-8-15)16-4-3-9-23(12-16)13-17-14-30-18-5-1-2-6-19(18)31-17/h1-2,5-6,15-17H,3-4,7-14H2
InChI_3D	1S/C22H27N3O6/c26-20-21(27)25(22(28)24(20)15-7-10-29-11-8-15)16-4-3-9-23(12-16)13-17-14-30-18-5-1-2-6-19(18)31-17/h1-2,5-6,15-17H,3-4,7-14H2/t16-,17-/m0/s1
AuxInfo	1/0/N:1,2,10,11,3,4,12,13,14,16,17,15,22,18,20,19,21,5,6,8,7,9,25,24,23,27,26,28,31,29,30/E:(7,8)(10,11)/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;;;s10;;s12;s13;;s11s15;s12s13;s18;s21;s7s9s19;s8s9s20;s14s15s22;d7;d8;d9;s5s18;s6s21;s16s17;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;/rC:-2.9233,6.8901,0;-3.2667,5.9449,0;-1.9341,7.071,0;-2.6209,5.1806,0;-1.2918,6.2974,0;-1.634,5.3517,0;3.03,1.6998,0;4.02,1.5582,0;3.3103,.1024,0;-.8675,.4975,0;;6.7665,-.2897,0;5.1834,-.9996,0;-.8675,1.5027,0;.8675,1.5027,0;7.1778,-1.2069,0;5.5947,-1.9168,0;.3422,5.7061,0;.8675,.4975,0;5.7714,-.1907,0;0,4.7604,0;0,3.0104,0;2.5912,.7997,0;4.1972,.5738,0;0,2.0104,0;2.5616,2.5833,0;4.7142,2.2779,0;3.1699,-.8877,0;-.3054,6.4781,0;-.9898,4.5868,0;6.594,-2.0251,0;-3.246,7.272,0;-3.7589,5.8571,0;-1.7634,7.541,0;-2.7918,4.7107,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;6.7294,.209,0;7.2512,-.1669,0;4.7694,-1.2799,0;4.8358,-.6402,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;7.5911,-.9253,0;7.5275,-1.5642,0;5.629,-2.4156,0;5.1097,-2.0381,0;.6634,6.0893,0;.7755,5.4566,0;1.0376,.0273,0;5.9075,.2905,0;.4925,4.674,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL5191833_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191833_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191833_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191833_p0.sdf