CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180646 (96448)

Formula C₂₃H₃₁N₃O₆S

MW 477.57

InChIKey AYTVESLXVZAGIT-PMWDVLQYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 16

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 1.65

logP 4.1803

PSA 153.04

MR 125.516

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.73678

PM7_Total_Energy_ev -5750.51384

PM7_Electronic_Energy_ev -53515.91603

PM7_Dipole_Debye 8.42816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.814

PM7_LUMO_Energy_ev -0.838

PM7_COSMO_Area_square_ang 461.91

PM7_COSMO_Volue_cubic_ang 601.99

PM7_Electron_Affinity_ev 0.838

PM7_Ionization_Energy_ev 9.814

PM7_Energy_Gap_ev 8.976

PM7_Global_Hardness_ev 4.488

PM7_Global_Softness_ev 0.22281639928698752

PM7_Chemical_Potential_ev -5.326

PM7_Electronigativity_ev 5.326

PM7_Back_Donation_Energy_ev -1.122

PM7_Electrophilicity_ev 3.1602357397504455

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

SMILES C#Cc1cccc(c1)COC(=O)NC(C(=O)NC(C=CS(=O)(=O)C)CCC(=O)N)CC(C)C

Canonical_SMILES C#Cc1cccc(c1)COC(=O)N[C@H](C(=O)N[C@H](/C=C/S(=O)(=O)C)CCC(=O)N)CC(C)C

InChI 1/C23H31N3O6S/c1-5-17-7-6-8-18(14-17)15-32-23(29)26-20(13-16(2)3)22(28)25-19(9-10-21(24)27)11-12-33(4,30)31/h1,6-8,11-12,14,16,19-20H,9-10,13,15H2,2-4H3,(H2,24,27)(H,25,28)(H,26,29)/f/h25-26H,24H2

InChI_3D 1S/C23H31N3O6S/c1-5-17-7-6-8-18(14-17)15-32-23(29)26-20(13-16(2)3)22(28)25-19(9-10-21(24)27)11-12-33(4,30)31/h1,6-8,11-12,14,16,19-20H,9-10,13,15H2,2-4H3,(H2,24,27)(H,25,28)(H,26,29)/b12-11+/t19-,20-/m0/s1

AuxInfo 1/1/N:1,14,15,16,2,3,4,5,19,18,9,10,20,6,17,23,7,8,21,22,11,12,13,24,25,26,27,28,29,30,31,32,33/E:(2,3)(30,31)/F:m/E:m/CRV:33.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s2s4d6;d5s6;;w9;;;;;;;s8;s11;s18;;s9s19;s12s20;s14s15s20;s11;s12s21;s13s22;d11;d12;d13;;;s13s17;s10s16d30d31;s1;s3;s4;s5;s6;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s26;/rC:2.5981,-.505,0;1.7328,-.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;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;3.0307,-.7556,0;-1.3001,.2469,0;0,-.5,0;-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 ChEBI180646

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180646.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180646.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180646.sdf

Formula	C₂₃H₃₁N₃O₆S
MW	477.57
InChIKey	AYTVESLXVZAGIT-PMWDVLQYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	16
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	1.65
logP	4.1803
PSA	153.04
MR	125.516
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.73678
PM7_Total_Energy_ev	-5750.51384
PM7_Electronic_Energy_ev	-53515.91603
PM7_Dipole_Debye	8.42816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.814
PM7_LUMO_Energy_ev	-0.838
PM7_COSMO_Area_square_ang	461.91
PM7_COSMO_Volue_cubic_ang	601.99
PM7_Electron_Affinity_ev	0.838
PM7_Ionization_Energy_ev	9.814
PM7_Energy_Gap_ev	8.976
PM7_Global_Hardness_ev	4.488
PM7_Global_Softness_ev	0.22281639928698752
PM7_Chemical_Potential_ev	-5.326
PM7_Electronigativity_ev	5.326
PM7_Back_Donation_Energy_ev	-1.122
PM7_Electrophilicity_ev	3.1602357397504455
OPENEYE_Name	(3-ethynylphenyl)methyl ~{N}-[(1~{S})-1-[[(1~{S})-4-amino-1-[(~{E})-2-methylsulfonylvinyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	C#Cc1cccc(c1)COC(=O)NC(C(=O)NC(C=CS(=O)(=O)C)CCC(=O)N)CC(C)C
Canonical_SMILES	C#Cc1cccc(c1)COC(=O)N[C@H](C(=O)N[C@H](/C=C/S(=O)(=O)C)CCC(=O)N)CC(C)C
InChI	1/C23H31N3O6S/c1-5-17-7-6-8-18(14-17)15-32-23(29)26-20(13-16(2)3)22(28)25-19(9-10-21(24)27)11-12-33(4,30)31/h1,6-8,11-12,14,16,19-20H,9-10,13,15H2,2-4H3,(H2,24,27)(H,25,28)(H,26,29)/f/h25-26H,24H2
InChI_3D	1S/C23H31N3O6S/c1-5-17-7-6-8-18(14-17)15-32-23(29)26-20(13-16(2)3)22(28)25-19(9-10-21(24)27)11-12-33(4,30)31/h1,6-8,11-12,14,16,19-20H,9-10,13,15H2,2-4H3,(H2,24,27)(H,25,28)(H,26,29)/b12-11+/t19-,20-/m0/s1
AuxInfo	1/1/N:1,14,15,16,2,3,4,5,19,18,9,10,20,6,17,23,7,8,21,22,11,12,13,24,25,26,27,28,29,30,31,32,33/E:(2,3)(30,31)/F:m/E:m/CRV:33.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s2s4d6;d5s6;;w9;;;;;;;s8;s11;s18;;s9s19;s12s20;s14s15s20;s11;s12s21;s13s22;d11;d12;d13;;;s13s17;s10s16d30d31;s1;s3;s4;s5;s6;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s26;/rC:2.5981,-.505,0;1.7328,-.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;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;3.0307,-.7556,0;-1.3001,.2469,0;0,-.5,0;-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	ChEBI180646
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180646.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180646.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180646.sdf