CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192023_p0 (2534378)

Formula C₂₁H₃₀N₄O₄

MW 402.49

InChIKey IFNJWQWFUYFOLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 0.9303

PSA 65.56

MR 119.693

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.47165

PM7_Total_Energy_ev -4909.9036

PM7_Electronic_Energy_ev -42180.92436

PM7_Dipole_Debye 4.38584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev 0.305

PM7_COSMO_Area_square_ang 426.24

PM7_COSMO_Volue_cubic_ang 488.11

PM7_Electron_Affinity_ev -0.305

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 8.935

PM7_Global_Hardness_ev 4.4675

PM7_Global_Softness_ev 0.2238388360380526

PM7_Chemical_Potential_ev -4.1625

PM7_Electronigativity_ev 4.1625

PM7_Back_Donation_Energy_ev -1.116875

PM7_Electrophilicity_ev 1.9391613038612199

OPENEYE_Name 2-[3-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-piperidyl]-2-oxo-imidazolidin-1-yl]-~{N},~{N}-dimethyl-acetamide

SMILES c1ccc2c(c1)OCC(O2)CN3CCCC(C3)N4C(=O)N(CC4)CC(=O)N(C)C

Canonical_SMILES O=C(N(C)C)CN1CCN(C1=O)[C@H]1CCCN(C1)C[C@H]1COc2c(O1)cccc2

InChI 1/C21H30N4O4/c1-22(2)20(26)14-24-10-11-25(21(24)27)16-6-5-9-23(12-16)13-17-15-28-18-7-3-4-8-19(18)29-17/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3

InChI_3D 1S/C21H30N4O4/c1-22(2)20(26)14-24-10-11-25(21(24)27)16-6-5-9-23(12-16)13-17-15-28-18-7-3-4-8-19(18)29-17/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3/t16-,17-/m0/s1

AuxInfo 1/0/N:18,19,1,2,9,10,3,4,11,13,12,14,21,20,15,16,17,5,6,8,7,25,24,23,22,27,26,28,29/E:(1,2)/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;;s12;;;s10s14;s15;;;s8;s17;s7s12s16;s7s13s20;s11s14s21;s8s18s19;d7;d8;s5s15;s6s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/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;3.0301,1.7001,0;5.4191,2.9921,0;-.8675,.4975,0;;-.8675,1.5027,0;3.3101,.1026,0;4.1928,.5725,0;.8675,1.5027,0;.3422,5.7061,0;.8675,.4975,0;0,4.7604,0;6.6607,1.7844,0;7.0858,3.4635,0;4.7218,2.2753,0;0,3.0104,0;2.5912,.7997,0;4.0246,1.5585,0;0,2.0104,0;6.3885,2.7467,0;2.5614,2.5834,0;5.147,3.9544,0;-.3054,6.4781,0;-.9898,4.5868,0;-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;-1.3597,1.4149,0;-1.0404,1.9719,0;2.9267,-.2184,0;3.5895,-.312,0;4.3794,.1087,0;4.6739,.7087,0;1.0404,1.9719,0;1.3597,1.4149,0;.6634,6.0893,0;.7755,5.4566,0;1.0376,.0273,0;.4925,4.674,0;6.1795,1.6484,0;7.1418,1.9205,0;6.7967,1.3033,0;7.4442,3.1149,0;6.7274,3.8121,0;7.4344,3.8219,0;4.3634,2.624,0;5.0802,1.9267,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL5192023_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192023_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192023_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192023_p0.sdf

Formula	C₂₁H₃₀N₄O₄
MW	402.49
InChIKey	IFNJWQWFUYFOLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	0.9303
PSA	65.56
MR	119.693
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.47165
PM7_Total_Energy_ev	-4909.9036
PM7_Electronic_Energy_ev	-42180.92436
PM7_Dipole_Debye	4.38584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	0.305
PM7_COSMO_Area_square_ang	426.24
PM7_COSMO_Volue_cubic_ang	488.11
PM7_Electron_Affinity_ev	-0.305
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	8.935
PM7_Global_Hardness_ev	4.4675
PM7_Global_Softness_ev	0.2238388360380526
PM7_Chemical_Potential_ev	-4.1625
PM7_Electronigativity_ev	4.1625
PM7_Back_Donation_Energy_ev	-1.116875
PM7_Electrophilicity_ev	1.9391613038612199
OPENEYE_Name	2-[3-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-piperidyl]-2-oxo-imidazolidin-1-yl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1ccc2c(c1)OCC(O2)CN3CCCC(C3)N4C(=O)N(CC4)CC(=O)N(C)C
Canonical_SMILES	O=C(N(C)C)CN1CCN(C1=O)[C@H]1CCCN(C1)C[C@H]1COc2c(O1)cccc2
InChI	1/C21H30N4O4/c1-22(2)20(26)14-24-10-11-25(21(24)27)16-6-5-9-23(12-16)13-17-15-28-18-7-3-4-8-19(18)29-17/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3
InChI_3D	1S/C21H30N4O4/c1-22(2)20(26)14-24-10-11-25(21(24)27)16-6-5-9-23(12-16)13-17-15-28-18-7-3-4-8-19(18)29-17/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3/t16-,17-/m0/s1
AuxInfo	1/0/N:18,19,1,2,9,10,3,4,11,13,12,14,21,20,15,16,17,5,6,8,7,25,24,23,22,27,26,28,29/E:(1,2)/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;;s12;;;s10s14;s15;;;s8;s17;s7s12s16;s7s13s20;s11s14s21;s8s18s19;d7;d8;s5s15;s6s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/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;3.0301,1.7001,0;5.4191,2.9921,0;-.8675,.4975,0;;-.8675,1.5027,0;3.3101,.1026,0;4.1928,.5725,0;.8675,1.5027,0;.3422,5.7061,0;.8675,.4975,0;0,4.7604,0;6.6607,1.7844,0;7.0858,3.4635,0;4.7218,2.2753,0;0,3.0104,0;2.5912,.7997,0;4.0246,1.5585,0;0,2.0104,0;6.3885,2.7467,0;2.5614,2.5834,0;5.147,3.9544,0;-.3054,6.4781,0;-.9898,4.5868,0;-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;-1.3597,1.4149,0;-1.0404,1.9719,0;2.9267,-.2184,0;3.5895,-.312,0;4.3794,.1087,0;4.6739,.7087,0;1.0404,1.9719,0;1.3597,1.4149,0;.6634,6.0893,0;.7755,5.4566,0;1.0376,.0273,0;.4925,4.674,0;6.1795,1.6484,0;7.1418,1.9205,0;6.7967,1.3033,0;7.4442,3.1149,0;6.7274,3.8121,0;7.4344,3.8219,0;4.3634,2.624,0;5.0802,1.9267,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL5192023_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192023_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192023_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192023_p0.sdf