CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180645 (96447)

Formula C₂₁H₃₁N₃O₆S

MW 453.55

InChIKey XNUMKBHURGKYTO-HRCHMLQTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 4.199

PSA 153.04

MR 117.581

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.54555

PM7_Total_Energy_ev -5506.31111

PM7_Electronic_Energy_ev -50040.21935

PM7_Dipole_Debye 8.52391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.821

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 435.78

PM7_COSMO_Volue_cubic_ang 565.62

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 9.821

PM7_Energy_Gap_ev 9.198

PM7_Global_Hardness_ev 4.599

PM7_Global_Softness_ev 0.21743857360295715

PM7_Chemical_Potential_ev -5.222

PM7_Electronigativity_ev 5.222

PM7_Back_Donation_Energy_ev -1.14975

PM7_Electrophilicity_ev 2.964697108066971

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[(1~{S})-4-amino-1-[(~{E})-2-methylsulfonylvinyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C=CS(=O)(=O)C)CCC(=O)N)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](/C=C/S(=O)(=O)C)CCC(=O)N)NC(=O)OCc1ccccc1)C

InChI 1/C21H31N3O6S/c1-15(2)13-18(24-21(27)30-14-16-7-5-4-6-8-16)20(26)23-17(9-10-19(22)25)11-12-31(3,28)29/h4-8,11-12,15,17-18H,9-10,13-14H2,1-3H3,(H2,22,25)(H,23,26)(H,24,27)/f/h23-24H,22H2

InChI_3D 1S/C21H31N3O6S/c1-15(2)13-18(24-21(27)30-14-16-7-5-4-6-8-16)20(26)23-17(9-10-19(22)25)11-12-31(3,28)29/h4-8,11-12,15,17-18H,9-10,13-14H2,1-3H3,(H2,22,25)(H,23,26)(H,24,27)/b12-11+/t17-,18-/m0/s1

AuxInfo 1/1/N:12,13,14,1,2,3,4,5,17,16,7,8,18,15,21,6,19,20,9,10,11,22,23,24,25,26,27,28,29,30,31/E:(1,2)(5,6)(7,8)(28,29)/F:m/E:m/CRV:31.6/rA:62cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;;;;;;s6;s9;s16;;s7s17;s10s18;s12s13s18;s9;s10s19;s11s20;d9;d10;d11;;;s11s15;s8s14d28d29;s1;s2;s3;s4;s5;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.8301,7.3764,0;4.3301,8.2425,0;5.8301,3.9123,0;2.5981,6.5104,0;.866,4.5104,0;-.134,7.2425,0;.232,8.6085,0;3.3301,9.9745,0;0,3.0104,0;5.3301,4.7783,0;4.8301,5.6444,0;1.232,6.8764,0;4.3301,6.5104,0;1.732,6.0104,0;.732,7.7425,0;6.8301,3.9123,0;3.4641,6.0104,0;.866,5.5104,0;5.3301,3.0463,0;2.5981,7.5104,0;1.7321,4.0104,0;4.6962,9.6085,0;2.9641,8.6085,0;0,4.0104,0;3.8301,9.1085,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3301,7.3764,0;4.8301,8.2425,0;.116,6.8094,0;-.384,7.6755,0;-.567,6.9925,0;-.201,8.3585,0;.6651,8.8585,0;-.018,9.0415,0;2.8971,9.7245,0;3.7631,10.2245,0;3.0801,10.4075,0;.5,3.0104,0;-.5,3.0104,0;4.8971,4.5283,0;5.7631,5.0283,0;4.3971,5.3944,0;5.2631,5.8944,0;.799,6.6264,0;1.6651,7.1264,0;4.7631,6.7604,0;1.982,5.5774,0;1.1651,7.9925,0;7.0801,4.3453,0;7.0801,3.4793,0;3.4641,5.5104,0;.433,5.7604,0;

Duplicates ChEBI180645

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180645.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180645.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180645.sdf

Formula	C₂₁H₃₁N₃O₆S
MW	453.55
InChIKey	XNUMKBHURGKYTO-HRCHMLQTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	4.199
PSA	153.04
MR	117.581
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.54555
PM7_Total_Energy_ev	-5506.31111
PM7_Electronic_Energy_ev	-50040.21935
PM7_Dipole_Debye	8.52391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.821
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	435.78
PM7_COSMO_Volue_cubic_ang	565.62
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	9.821
PM7_Energy_Gap_ev	9.198
PM7_Global_Hardness_ev	4.599
PM7_Global_Softness_ev	0.21743857360295715
PM7_Chemical_Potential_ev	-5.222
PM7_Electronigativity_ev	5.222
PM7_Back_Donation_Energy_ev	-1.14975
PM7_Electrophilicity_ev	2.964697108066971
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S})-4-amino-1-[(~{E})-2-methylsulfonylvinyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C=CS(=O)(=O)C)CCC(=O)N)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](/C=C/S(=O)(=O)C)CCC(=O)N)NC(=O)OCc1ccccc1)C
InChI	1/C21H31N3O6S/c1-15(2)13-18(24-21(27)30-14-16-7-5-4-6-8-16)20(26)23-17(9-10-19(22)25)11-12-31(3,28)29/h4-8,11-12,15,17-18H,9-10,13-14H2,1-3H3,(H2,22,25)(H,23,26)(H,24,27)/f/h23-24H,22H2
InChI_3D	1S/C21H31N3O6S/c1-15(2)13-18(24-21(27)30-14-16-7-5-4-6-8-16)20(26)23-17(9-10-19(22)25)11-12-31(3,28)29/h4-8,11-12,15,17-18H,9-10,13-14H2,1-3H3,(H2,22,25)(H,23,26)(H,24,27)/b12-11+/t17-,18-/m0/s1
AuxInfo	1/1/N:12,13,14,1,2,3,4,5,17,16,7,8,18,15,21,6,19,20,9,10,11,22,23,24,25,26,27,28,29,30,31/E:(1,2)(5,6)(7,8)(28,29)/F:m/E:m/CRV:31.6/rA:62cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;;;;;;s6;s9;s16;;s7s17;s10s18;s12s13s18;s9;s10s19;s11s20;d9;d10;d11;;;s11s15;s8s14d28d29;s1;s2;s3;s4;s5;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.8301,7.3764,0;4.3301,8.2425,0;5.8301,3.9123,0;2.5981,6.5104,0;.866,4.5104,0;-.134,7.2425,0;.232,8.6085,0;3.3301,9.9745,0;0,3.0104,0;5.3301,4.7783,0;4.8301,5.6444,0;1.232,6.8764,0;4.3301,6.5104,0;1.732,6.0104,0;.732,7.7425,0;6.8301,3.9123,0;3.4641,6.0104,0;.866,5.5104,0;5.3301,3.0463,0;2.5981,7.5104,0;1.7321,4.0104,0;4.6962,9.6085,0;2.9641,8.6085,0;0,4.0104,0;3.8301,9.1085,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3301,7.3764,0;4.8301,8.2425,0;.116,6.8094,0;-.384,7.6755,0;-.567,6.9925,0;-.201,8.3585,0;.6651,8.8585,0;-.018,9.0415,0;2.8971,9.7245,0;3.7631,10.2245,0;3.0801,10.4075,0;.5,3.0104,0;-.5,3.0104,0;4.8971,4.5283,0;5.7631,5.0283,0;4.3971,5.3944,0;5.2631,5.8944,0;.799,6.6264,0;1.6651,7.1264,0;4.7631,6.7604,0;1.982,5.5774,0;1.1651,7.9925,0;7.0801,4.3453,0;7.0801,3.4793,0;3.4641,5.5104,0;.433,5.7604,0;
Duplicates	ChEBI180645
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180645.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180645.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180645.sdf