CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38476 (12343)

Formula C₂₀H₃₂N₂O₃S

MW 380.54

InChIKey JLQUFIHWVLZVTJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.24

logP 5.2961

PSA 67.31

MR 109.165

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.21583

PM7_Total_Energy_ev -4323.89133

PM7_Electronic_Energy_ev -39386.7357

PM7_Dipole_Debye 3.45403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.842

PM7_LUMO_Energy_ev -0.064

PM7_COSMO_Area_square_ang 382.01

PM7_COSMO_Volue_cubic_ang 500.3

PM7_Electron_Affinity_ev 0.064

PM7_Ionization_Energy_ev 7.842

PM7_Energy_Gap_ev 7.778

PM7_Global_Hardness_ev 3.889

PM7_Global_Softness_ev 0.2571355104139882

PM7_Chemical_Potential_ev -3.953

PM7_Electronigativity_ev 3.953

PM7_Back_Donation_Energy_ev -0.97225

PM7_Electrophilicity_ev 2.009026613525328

OPENEYE_Name (2,2-dimethyl-3~{H}-benzofuran-7-yl) ~{N}-(dibutylamino)sulfanyl-~{N}-methyl-carbamate

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

Canonical_SMILES CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC

InChI 1/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3

InChI_3D 1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3

AuxInfo 1/0/N:12,13,10,11,14,15,16,17,18,1,2,3,19,20,8,4,6,5,7,9,21,22,23,25,24,26/E:(1,2)(3,4)(6,7)(8,9)(13,14)/rA:58nCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;s8;s9;s9;;;;s12;s13;s15;s16;s17;s18;s7s14;s19s20;d7;s5s9;s6s7;s21s22;s1;s2;s3;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/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;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;4.5863,-.6686,0;-2.5961,7.5138,0;4.3321,7.5138,0;-.8641,4.5138,0;-1.7301,7.0138,0;3.4661,7.0138,0;-.8641,6.5138,0;2.6,6.5138,0;.002,6.0138,0;1.734,6.0138,0;.002,4.0138,0;.868,5.5138,0;-.8641,2.5138,0;2.6938,1.3169,0;.868,2.5138,0;.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;-2.8461,7.0808,0;-2.3461,7.9468,0;-3.0291,7.7638,0;4.5821,7.0808,0;4.0821,7.9468,0;4.7651,7.7638,0;-1.1141,4.0808,0;-.6141,4.9468,0;-1.2971,4.7638,0;-1.9801,6.5808,0;-1.4801,7.4468,0;3.2161,7.4468,0;3.7161,6.5808,0;-.6141,6.9468,0;-1.1141,6.0808,0;2.35,6.9468,0;2.85,6.0808,0;.252,6.4468,0;-.248,5.5808,0;1.484,6.4468,0;1.984,5.5808,0;

Duplicates ChEBI38476

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38476.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38476.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38476.sdf

Formula	C₂₀H₃₂N₂O₃S
MW	380.54
InChIKey	JLQUFIHWVLZVTJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.24
logP	5.2961
PSA	67.31
MR	109.165
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.21583
PM7_Total_Energy_ev	-4323.89133
PM7_Electronic_Energy_ev	-39386.7357
PM7_Dipole_Debye	3.45403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.842
PM7_LUMO_Energy_ev	-0.064
PM7_COSMO_Area_square_ang	382.01
PM7_COSMO_Volue_cubic_ang	500.3
PM7_Electron_Affinity_ev	0.064
PM7_Ionization_Energy_ev	7.842
PM7_Energy_Gap_ev	7.778
PM7_Global_Hardness_ev	3.889
PM7_Global_Softness_ev	0.2571355104139882
PM7_Chemical_Potential_ev	-3.953
PM7_Electronigativity_ev	3.953
PM7_Back_Donation_Energy_ev	-0.97225
PM7_Electrophilicity_ev	2.009026613525328
OPENEYE_Name	(2,2-dimethyl-3~{H}-benzofuran-7-yl) ~{N}-(dibutylamino)sulfanyl-~{N}-methyl-carbamate
SMILES	c1cc2c(c(c1)OC(=O)N(C)SN(CCCC)CCCC)OC(C2)(C)C
Canonical_SMILES	CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC
InChI	1/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3
InChI_3D	1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3
AuxInfo	1/0/N:12,13,10,11,14,15,16,17,18,1,2,3,19,20,8,4,6,5,7,9,21,22,23,25,24,26/E:(1,2)(3,4)(6,7)(8,9)(13,14)/rA:58nCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;s8;s9;s9;;;;s12;s13;s15;s16;s17;s18;s7s14;s19s20;d7;s5s9;s6s7;s21s22;s1;s2;s3;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/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;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;4.5863,-.6686,0;-2.5961,7.5138,0;4.3321,7.5138,0;-.8641,4.5138,0;-1.7301,7.0138,0;3.4661,7.0138,0;-.8641,6.5138,0;2.6,6.5138,0;.002,6.0138,0;1.734,6.0138,0;.002,4.0138,0;.868,5.5138,0;-.8641,2.5138,0;2.6938,1.3169,0;.868,2.5138,0;.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;-2.8461,7.0808,0;-2.3461,7.9468,0;-3.0291,7.7638,0;4.5821,7.0808,0;4.0821,7.9468,0;4.7651,7.7638,0;-1.1141,4.0808,0;-.6141,4.9468,0;-1.2971,4.7638,0;-1.9801,6.5808,0;-1.4801,7.4468,0;3.2161,7.4468,0;3.7161,6.5808,0;-.6141,6.9468,0;-1.1141,6.0808,0;2.35,6.9468,0;2.85,6.0808,0;.252,6.4468,0;-.248,5.5808,0;1.484,6.4468,0;1.984,5.5808,0;
Duplicates	ChEBI38476
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38476.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38476.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38476.sdf