CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191833_p7 (2534173)

Formula C₂₂H₂₈N₃O₆

MW 430.48

InChIKey QNPQFZYWMHKTRN-IBYQYVAKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.2885

PSA 89.82

MR 121.738

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.03859

PM7_Total_Energy_ev -5403.26992

PM7_Electronic_Energy_ev -46684.58785

PM7_Dipole_Debye 13.03016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.557

PM7_LUMO_Energy_ev -4.255

PM7_COSMO_Area_square_ang 426.28

PM7_COSMO_Volue_cubic_ang 496.82

PM7_Electron_Affinity_ev 4.255

PM7_Ionization_Energy_ev 11.557

PM7_Energy_Gap_ev 7.302

PM7_Global_Hardness_ev 3.651

PM7_Global_Softness_ev 0.27389756231169543

PM7_Chemical_Potential_ev -7.906

PM7_Electronigativity_ev 7.906

PM7_Back_Donation_Energy_ev -0.91275

PM7_Electrophilicity_ev 8.559961106546151

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

SMILES c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)N4C(=O)C(=O)N(C4=O)C5CCOCC5

Canonical_SMILES O=C1C(=O)N(C(=O)N1[C@H]1CCC[N@H+](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/p+1/fC22H28N3O6/h23H/q+1

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/p+1/t16-,17-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;3.03,1.6998,0;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;-2.6026,5.6308,0;.8675,.4975,0;5.7714,-.1907,0;-2.255,4.6871,0;-1.1275,3.3488,0;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;-3.5953,5.804,0;-2.9001,3.9167,0;6.594,-2.0251,0;-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;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;-2.6039,6.1308,0;-2.1105,5.7192,0;1.0376,.0273,0;5.9075,.2905,0;-1.8227,4.9384,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5191833_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191833_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191833_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191833_p7.sdf

Formula	C₂₂H₂₈N₃O₆
MW	430.48
InChIKey	QNPQFZYWMHKTRN-IBYQYVAKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.2885
PSA	89.82
MR	121.738
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.03859
PM7_Total_Energy_ev	-5403.26992
PM7_Electronic_Energy_ev	-46684.58785
PM7_Dipole_Debye	13.03016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.557
PM7_LUMO_Energy_ev	-4.255
PM7_COSMO_Area_square_ang	426.28
PM7_COSMO_Volue_cubic_ang	496.82
PM7_Electron_Affinity_ev	4.255
PM7_Ionization_Energy_ev	11.557
PM7_Energy_Gap_ev	7.302
PM7_Global_Hardness_ev	3.651
PM7_Global_Softness_ev	0.27389756231169543
PM7_Chemical_Potential_ev	-7.906
PM7_Electronigativity_ev	7.906
PM7_Back_Donation_Energy_ev	-0.91275
PM7_Electrophilicity_ev	8.559961106546151
OPENEYE_Name	1-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]-3-tetrahydropyran-4-yl-imidazolidine-2,4,5-trione
SMILES	c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)N4C(=O)C(=O)N(C4=O)C5CCOCC5
Canonical_SMILES	O=C1C(=O)N(C(=O)N1[C@H]1CCC[N@H+](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/p+1/fC22H28N3O6/h23H/q+1
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/p+1/t16-,17-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;3.03,1.6998,0;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;-2.6026,5.6308,0;.8675,.4975,0;5.7714,-.1907,0;-2.255,4.6871,0;-1.1275,3.3488,0;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;-3.5953,5.804,0;-2.9001,3.9167,0;6.594,-2.0251,0;-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;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;-2.6039,6.1308,0;-2.1105,5.7192,0;1.0376,.0273,0;5.9075,.2905,0;-1.8227,4.9384,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5191833_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191833_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191833_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191833_p7.sdf