CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183499_s0 (98316)

Formula C₁₇H₂₄N₂O₅

MW 336.39

InChIKey JLTPUKHHZYVRIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.6995

PSA 68.31

MR 92.156

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.1491

PM7_Total_Energy_ev -4260.57814

PM7_Electronic_Energy_ev -34587.19329

PM7_Dipole_Debye 1.92285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev -0.115

PM7_COSMO_Area_square_ang 340.65

PM7_COSMO_Volue_cubic_ang 416.74

PM7_Electron_Affinity_ev 0.115

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 8.921

PM7_Global_Hardness_ev 4.4605

PM7_Global_Softness_ev 0.22419011321600718

PM7_Chemical_Potential_ev -4.5755

PM7_Electronigativity_ev 4.5755

PM7_Back_Donation_Energy_ev -1.115125

PM7_Electrophilicity_ev 2.346732457123641

OPENEYE_Name [2-[2-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]-2-oxo-ethoxy]phenyl] ~{N},~{N}-dimethylcarbamate

SMILES c1ccc(c(c1)OC(=O)N(C)C)OCC(=O)N2CC(OC(C2)C)C

Canonical_SMILES C[C@@H]1O[C@H](C)CN(C1)C(=O)COc1ccccc1OC(=O)N(C)C

InChI 1/C17H24N2O5/c1-12-9-19(10-13(2)23-12)16(20)11-22-14-7-5-6-8-15(14)24-17(21)18(3)4/h5-8,12-13H,9-11H2,1-4H3

InChI_3D 1S/C17H24N2O5/c1-12-9-19(10-13(2)23-12)16(20)11-22-14-7-5-6-8-15(14)24-17(21)18(3)4/h5-8,12-13H,9-11H2,1-4H3/t12-,13+

AuxInfo 1/0/N:13,14,15,16,2,1,4,3,9,10,17,11,12,6,5,7,8,19,18,20,21,24,22,23/E:(1,2)(3,4)(9,10)(12,13)/rA:48cCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;s11;s12;;;s7;s7s9s10;s8s15s16;d7;d8;s11s12;s5s8;s6s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:-3.4716,-.9923,0;-2.607,-.4898,0;-3.4745,-1.9923,0;-1.7365,-.9924,0;-2.604,-2.4949,0;-1.7306,-1.9975,0;.8675,-1.4975,0;-1.7424,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.3457,1.9435,0;2.34,2.6473,0;-.8808,-5.5,0;-2.6129,-5.4949,0;.0015,-1.9975,0;.8675,-.4975,0;-1.7454,-4.9975,0;1.7335,-1.9975,0;-.8749,-3.5,0;.8675,1.5129,0;-2.607,-3.4949,0;-.8645,-2.4975,0;-3.9046,-.7423,0;-2.6078,.0102,0;-3.9079,-2.2417,0;-1.3042,-.7411,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;2.2272,.9174,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;-.6295,-5.0678,0;-1.1321,-5.9323,0;-.4485,-5.7513,0;-2.3641,-5.9287,0;-2.8616,-5.0612,0;-3.0466,-5.7436,0;.2515,-2.4305,0;-.2485,-1.5645,0;

Duplicates ChEBI183499_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183499_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183499_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183499_s0.sdf

Formula	C₁₇H₂₄N₂O₅
MW	336.39
InChIKey	JLTPUKHHZYVRIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.6995
PSA	68.31
MR	92.156
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.1491
PM7_Total_Energy_ev	-4260.57814
PM7_Electronic_Energy_ev	-34587.19329
PM7_Dipole_Debye	1.92285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	-0.115
PM7_COSMO_Area_square_ang	340.65
PM7_COSMO_Volue_cubic_ang	416.74
PM7_Electron_Affinity_ev	0.115
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	8.921
PM7_Global_Hardness_ev	4.4605
PM7_Global_Softness_ev	0.22419011321600718
PM7_Chemical_Potential_ev	-4.5755
PM7_Electronigativity_ev	4.5755
PM7_Back_Donation_Energy_ev	-1.115125
PM7_Electrophilicity_ev	2.346732457123641
OPENEYE_Name	[2-[2-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]-2-oxo-ethoxy]phenyl] ~{N},~{N}-dimethylcarbamate
SMILES	c1ccc(c(c1)OC(=O)N(C)C)OCC(=O)N2CC(OC(C2)C)C
Canonical_SMILES	C[C@@H]1O[C@H](C)CN(C1)C(=O)COc1ccccc1OC(=O)N(C)C
InChI	1/C17H24N2O5/c1-12-9-19(10-13(2)23-12)16(20)11-22-14-7-5-6-8-15(14)24-17(21)18(3)4/h5-8,12-13H,9-11H2,1-4H3
InChI_3D	1S/C17H24N2O5/c1-12-9-19(10-13(2)23-12)16(20)11-22-14-7-5-6-8-15(14)24-17(21)18(3)4/h5-8,12-13H,9-11H2,1-4H3/t12-,13+
AuxInfo	1/0/N:13,14,15,16,2,1,4,3,9,10,17,11,12,6,5,7,8,19,18,20,21,24,22,23/E:(1,2)(3,4)(9,10)(12,13)/rA:48cCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;s11;s12;;;s7;s7s9s10;s8s15s16;d7;d8;s11s12;s5s8;s6s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:-3.4716,-.9923,0;-2.607,-.4898,0;-3.4745,-1.9923,0;-1.7365,-.9924,0;-2.604,-2.4949,0;-1.7306,-1.9975,0;.8675,-1.4975,0;-1.7424,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.3457,1.9435,0;2.34,2.6473,0;-.8808,-5.5,0;-2.6129,-5.4949,0;.0015,-1.9975,0;.8675,-.4975,0;-1.7454,-4.9975,0;1.7335,-1.9975,0;-.8749,-3.5,0;.8675,1.5129,0;-2.607,-3.4949,0;-.8645,-2.4975,0;-3.9046,-.7423,0;-2.6078,.0102,0;-3.9079,-2.2417,0;-1.3042,-.7411,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;2.2272,.9174,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;-.6295,-5.0678,0;-1.1321,-5.9323,0;-.4485,-5.7513,0;-2.3641,-5.9287,0;-2.8616,-5.0612,0;-3.0466,-5.7436,0;.2515,-2.4305,0;-.2485,-1.5645,0;
Duplicates	ChEBI183499_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183499_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183499_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183499_s0.sdf