CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38504 (12360)

Formula C₁₈H₂₆N₂O₅S

MW 382.47

InChIKey HAWJXYBZNNRMNO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.2624

PSA 93.61

MR 101.225

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.73813

PM7_Total_Energy_ev -4588.02696

PM7_Electronic_Energy_ev -40190.65354

PM7_Dipole_Debye 0.8602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.402

PM7_LUMO_Energy_ev -0.422

PM7_COSMO_Area_square_ang 359.24

PM7_COSMO_Volue_cubic_ang 474.69

PM7_Electron_Affinity_ev 0.422

PM7_Ionization_Energy_ev 8.402

PM7_Energy_Gap_ev 7.98

PM7_Global_Hardness_ev 3.99

PM7_Global_Softness_ev 0.2506265664160401

PM7_Chemical_Potential_ev -4.412

PM7_Electronigativity_ev 4.412

PM7_Back_Donation_Energy_ev -0.9975

PM7_Electrophilicity_ev 2.439316290726817

OPENEYE_Name (2,2-dimethyl-3~{H}-benzofuran-7-yl) ~{N}-[butoxycarbonyl(methyl)amino]sulfanyl-~{N}-methyl-carbamate

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

Canonical_SMILES CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C

InChI 1/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3

InChI_3D 1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3

AuxInfo 1/0/N:13,11,12,15,14,16,17,1,2,3,18,9,4,6,5,8,7,10,20,19,22,21,25,24,23,26/E:(2,3)/rA:52nCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s4;s9;s10;s10;;;;s13;s16;s17;s7s14;s8s15;d7;d8;s5s10;s6s7;s8s18;s19s20;s1;s2;s3;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;.002,3.0138,0;1.734,6.0138,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;4.5863,-.6686,0;6.0642,7.5138,0;-.8641,4.5138,0;.002,6.0138,0;5.1981,7.0138,0;4.3321,6.5138,0;3.4661,6.0138,0;.002,4.0138,0;.868,5.5138,0;-.8641,2.5138,0;1.734,7.0138,0;2.6938,1.3169,0;.868,2.5138,0;2.6,5.5138,0;.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;5.8142,7.9468,0;6.3142,7.0808,0;6.4972,7.7638,0;-1.1141,4.0808,0;-.6141,4.9468,0;-1.2971,4.7638,0;.252,6.4468,0;-.248,5.5808,0;-.431,6.2638,0;4.9481,7.4468,0;5.4481,6.5808,0;4.0821,6.9468,0;4.5821,6.0808,0;3.2161,6.4468,0;3.7161,5.5808,0;

Duplicates ChEBI38504

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38504.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38504.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38504.sdf

Formula	C₁₈H₂₆N₂O₅S
MW	382.47
InChIKey	HAWJXYBZNNRMNO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.2624
PSA	93.61
MR	101.225
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.73813
PM7_Total_Energy_ev	-4588.02696
PM7_Electronic_Energy_ev	-40190.65354
PM7_Dipole_Debye	0.8602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.402
PM7_LUMO_Energy_ev	-0.422
PM7_COSMO_Area_square_ang	359.24
PM7_COSMO_Volue_cubic_ang	474.69
PM7_Electron_Affinity_ev	0.422
PM7_Ionization_Energy_ev	8.402
PM7_Energy_Gap_ev	7.98
PM7_Global_Hardness_ev	3.99
PM7_Global_Softness_ev	0.2506265664160401
PM7_Chemical_Potential_ev	-4.412
PM7_Electronigativity_ev	4.412
PM7_Back_Donation_Energy_ev	-0.9975
PM7_Electrophilicity_ev	2.439316290726817
OPENEYE_Name	(2,2-dimethyl-3~{H}-benzofuran-7-yl) ~{N}-[butoxycarbonyl(methyl)amino]sulfanyl-~{N}-methyl-carbamate
SMILES	c1cc2c(c(c1)OC(=O)N(C)SN(C(=O)OCCCC)C)OC(C2)(C)C
Canonical_SMILES	CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
InChI	1/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3
InChI_3D	1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3
AuxInfo	1/0/N:13,11,12,15,14,16,17,1,2,3,18,9,4,6,5,8,7,10,20,19,22,21,25,24,23,26/E:(2,3)/rA:52nCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s4;s9;s10;s10;;;;s13;s16;s17;s7s14;s8s15;d7;d8;s5s10;s6s7;s8s18;s19s20;s1;s2;s3;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;.002,3.0138,0;1.734,6.0138,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;4.5863,-.6686,0;6.0642,7.5138,0;-.8641,4.5138,0;.002,6.0138,0;5.1981,7.0138,0;4.3321,6.5138,0;3.4661,6.0138,0;.002,4.0138,0;.868,5.5138,0;-.8641,2.5138,0;1.734,7.0138,0;2.6938,1.3169,0;.868,2.5138,0;2.6,5.5138,0;.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;5.8142,7.9468,0;6.3142,7.0808,0;6.4972,7.7638,0;-1.1141,4.0808,0;-.6141,4.9468,0;-1.2971,4.7638,0;.252,6.4468,0;-.248,5.5808,0;-.431,6.2638,0;4.9481,7.4468,0;5.4481,6.5808,0;4.0821,6.9468,0;4.5821,6.0808,0;3.2161,6.4468,0;3.7161,5.5808,0;
Duplicates	ChEBI38504
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38504.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38504.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38504.sdf