CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3014 (977)

Formula C₂₀H₃₀N₂O₅S

MW 410.53

InChIKey FYZBOYWSHKHDMT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

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 4.46

logP 4.0575

PSA 93.61

MR 110.45

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.18731

PM7_Total_Energy_ev -4887.56905

PM7_Electronic_Energy_ev -44668.39735

PM7_Dipole_Debye 3.54791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.746

PM7_LUMO_Energy_ev -0.059

PM7_COSMO_Area_square_ang 394.24

PM7_COSMO_Volue_cubic_ang 517.02

PM7_Electron_Affinity_ev 0.059

PM7_Ionization_Energy_ev 7.746

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -3.9025

PM7_Electronigativity_ev 3.9025

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 1.9812028424612982

OPENEYE_Name ethyl 3-[[(2,2-dimethyl-3~{H}-benzofuran-7-yl)oxycarbonyl-methyl-amino]sulfanyl-isopropyl-amino]propanoate

SMILES c1cc2c(c(c1)OC(=O)N(C)SN(CCC(=O)OCC)C(C)C)OC(C2)(C)C

Canonical_SMILES CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C

InChI 1/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3

InChI_3D 1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3

AuxInfo 1/0/N:13,14,15,11,12,16,19,1,2,3,17,18,9,20,4,6,7,5,8,10,21,22,23,24,27,26,25,28/E:(2,3)(4,5)/rA:58cCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s4;s9;s10;s10;;;;;s7;s17;s13;s14s15;s8s16;s18s20;d7;d8;s5s10;s6s8;s7s19;s21s22;s1;s2;s3;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;3.4661,7.0138,0;1.734,3.0138,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;4.5863,-.6686,0;6.0642,7.5138,0;-.498,5.1478,0;.502,6.8798,0;2.6001,4.5138,0;2.6001,6.5138,0;1.734,6.0138,0;5.1981,7.0138,0;.002,6.0138,0;1.734,4.0138,0;.868,5.5138,0;3.4661,8.0138,0;2.6001,2.5138,0;2.6938,1.3169,0;.868,2.5138,0;4.3321,6.5138,0;.868,4.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6943,1.543,0;4.3635,.7999,0;4.4004,1.5061,0;4.9209,-.297,0;4.2518,-1.0402,0;4.9579,-1.0032,0;6.3142,7.0808,0;5.8142,7.9468,0;6.4972,7.7638,0;-.931,5.3978,0;-.065,4.8978,0;-.748,4.7148,0;.935,6.6298,0;.069,7.1298,0;.752,7.3128,0;2.8501,4.0808,0;2.3501,4.9468,0;3.0331,4.7638,0;2.3501,6.9468,0;2.8501,6.0808,0;1.484,6.4468,0;1.984,5.5808,0;4.9481,7.4468,0;5.4481,6.5808,0;-.431,6.2638,0;

Duplicates ChEBI3014

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3014.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3014.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3014.sdf

Formula	C₂₀H₃₀N₂O₅S
MW	410.53
InChIKey	FYZBOYWSHKHDMT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
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	4.46
logP	4.0575
PSA	93.61
MR	110.45
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.18731
PM7_Total_Energy_ev	-4887.56905
PM7_Electronic_Energy_ev	-44668.39735
PM7_Dipole_Debye	3.54791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.746
PM7_LUMO_Energy_ev	-0.059
PM7_COSMO_Area_square_ang	394.24
PM7_COSMO_Volue_cubic_ang	517.02
PM7_Electron_Affinity_ev	0.059
PM7_Ionization_Energy_ev	7.746
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-3.9025
PM7_Electronigativity_ev	3.9025
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	1.9812028424612982
OPENEYE_Name	ethyl 3-[[(2,2-dimethyl-3~{H}-benzofuran-7-yl)oxycarbonyl-methyl-amino]sulfanyl-isopropyl-amino]propanoate
SMILES	c1cc2c(c(c1)OC(=O)N(C)SN(CCC(=O)OCC)C(C)C)OC(C2)(C)C
Canonical_SMILES	CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
InChI	1/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3
InChI_3D	1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3
AuxInfo	1/0/N:13,14,15,11,12,16,19,1,2,3,17,18,9,20,4,6,7,5,8,10,21,22,23,24,27,26,25,28/E:(2,3)(4,5)/rA:58cCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s4;s9;s10;s10;;;;;s7;s17;s13;s14s15;s8s16;s18s20;d7;d8;s5s10;s6s8;s7s19;s21s22;s1;s2;s3;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;3.4661,7.0138,0;1.734,3.0138,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;4.5863,-.6686,0;6.0642,7.5138,0;-.498,5.1478,0;.502,6.8798,0;2.6001,4.5138,0;2.6001,6.5138,0;1.734,6.0138,0;5.1981,7.0138,0;.002,6.0138,0;1.734,4.0138,0;.868,5.5138,0;3.4661,8.0138,0;2.6001,2.5138,0;2.6938,1.3169,0;.868,2.5138,0;4.3321,6.5138,0;.868,4.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6943,1.543,0;4.3635,.7999,0;4.4004,1.5061,0;4.9209,-.297,0;4.2518,-1.0402,0;4.9579,-1.0032,0;6.3142,7.0808,0;5.8142,7.9468,0;6.4972,7.7638,0;-.931,5.3978,0;-.065,4.8978,0;-.748,4.7148,0;.935,6.6298,0;.069,7.1298,0;.752,7.3128,0;2.8501,4.0808,0;2.3501,4.9468,0;3.0331,4.7638,0;2.3501,6.9468,0;2.8501,6.0808,0;1.484,6.4468,0;1.984,5.5808,0;4.9481,7.4468,0;5.4481,6.5808,0;-.431,6.2638,0;
Duplicates	ChEBI3014
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3014.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3014.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3014.sdf