CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180472_m1_p0 (96306)

Formula C₂₁H₂₆N₂O₃S

MW 386.51

InChIKey FIWAQJRIROPAEC-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.9616

PSA 106.72

MR 109.325

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.14212

PM7_Total_Energy_ev -4365.45878

PM7_Electronic_Energy_ev -33980.5442

PM7_Dipole_Debye 1.14876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.279

PM7_LUMO_Energy_ev -0.663

PM7_COSMO_Area_square_ang 444.51

PM7_COSMO_Volue_cubic_ang 484.56

PM7_Electron_Affinity_ev 0.663

PM7_Ionization_Energy_ev 9.279

PM7_Energy_Gap_ev 8.616

PM7_Global_Hardness_ev 4.308

PM7_Global_Softness_ev 0.23212627669452182

PM7_Chemical_Potential_ev -4.971

PM7_Electronigativity_ev 4.971

PM7_Back_Donation_Energy_ev -1.077

PM7_Electrophilicity_ev 2.868017757660167

OPENEYE_Name ~{S}-benzyl (2~{S})-6-amino-2-(benzyloxycarbonylamino)hexanethioate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)SCc2ccccc2)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)SCc1ccccc1)NC(=O)OCc1ccccc1

InChI 1/C21H26N2O3S/c22-14-8-7-13-19(20(24)27-16-18-11-5-2-6-12-18)23-21(25)26-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25)/f/h23H

InChI_3D 1S/C21H26N2O3S/c22-14-8-7-13-19(20(24)27-16-18-11-5-2-6-12-18)23-21(25)26-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25)/t19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,17,18,7,8,9,10,19,20,15,16,11,12,21,13,14,22,23,24,25,26,27/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;;s17;s17;s18;s13s19;s20;s14s21;d13;d14;s14s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;/rC:;-6.9372,8.0156,0;-.8675,.4975,0;.8675,.4975,0;-6.0726,8.5181,0;-6.9401,7.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2021,8.0155,0;-6.0696,6.513,0;0,2.0104,0;-5.1962,7.0104,0;-2.5981,6.5104,0;-.866,4.5104,0;0,3.0104,0;-4.3301,6.5104,0;-.7321,7.7425,0;-.2321,8.6085,0;-1.2321,6.8764,0;.2679,9.4745,0;-1.7321,6.0104,0;.7679,10.3405,0;-.866,5.5104,0;-2.5981,7.5104,0;-1.7321,4.0104,0;0,4.0104,0;-3.4641,6.0104,0;0,-.5,0;-7.3702,8.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-6.0733,9.0181,0;-7.3735,6.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7698,8.2668,0;-6.0711,6.013,0;-.5,3.0104,0;.5,3.0104,0;-4.0801,6.9434,0;-4.5801,6.0774,0;-.299,7.4925,0;-1.1651,7.9925,0;-.6651,8.8585,0;.201,8.3585,0;-.799,6.6264,0;-1.6651,7.1264,0;-.1651,9.7245,0;.701,9.2245,0;-1.9821,5.5774,0;.5179,10.7735,0;1.2679,10.3405,0;-.433,5.7604,0;

Duplicates ChEBI180472_m1_p0;ChEBI180476_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180472_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180472_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180472_m1_p0.sdf

Formula	C₂₁H₂₆N₂O₃S
MW	386.51
InChIKey	FIWAQJRIROPAEC-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.9616
PSA	106.72
MR	109.325
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.14212
PM7_Total_Energy_ev	-4365.45878
PM7_Electronic_Energy_ev	-33980.5442
PM7_Dipole_Debye	1.14876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.279
PM7_LUMO_Energy_ev	-0.663
PM7_COSMO_Area_square_ang	444.51
PM7_COSMO_Volue_cubic_ang	484.56
PM7_Electron_Affinity_ev	0.663
PM7_Ionization_Energy_ev	9.279
PM7_Energy_Gap_ev	8.616
PM7_Global_Hardness_ev	4.308
PM7_Global_Softness_ev	0.23212627669452182
PM7_Chemical_Potential_ev	-4.971
PM7_Electronigativity_ev	4.971
PM7_Back_Donation_Energy_ev	-1.077
PM7_Electrophilicity_ev	2.868017757660167
OPENEYE_Name	~{S}-benzyl (2~{S})-6-amino-2-(benzyloxycarbonylamino)hexanethioate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)SCc2ccccc2)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)SCc1ccccc1)NC(=O)OCc1ccccc1
InChI	1/C21H26N2O3S/c22-14-8-7-13-19(20(24)27-16-18-11-5-2-6-12-18)23-21(25)26-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25)/f/h23H
InChI_3D	1S/C21H26N2O3S/c22-14-8-7-13-19(20(24)27-16-18-11-5-2-6-12-18)23-21(25)26-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25)/t19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,17,18,7,8,9,10,19,20,15,16,11,12,21,13,14,22,23,24,25,26,27/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;;s17;s17;s18;s13s19;s20;s14s21;d13;d14;s14s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;/rC:;-6.9372,8.0156,0;-.8675,.4975,0;.8675,.4975,0;-6.0726,8.5181,0;-6.9401,7.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2021,8.0155,0;-6.0696,6.513,0;0,2.0104,0;-5.1962,7.0104,0;-2.5981,6.5104,0;-.866,4.5104,0;0,3.0104,0;-4.3301,6.5104,0;-.7321,7.7425,0;-.2321,8.6085,0;-1.2321,6.8764,0;.2679,9.4745,0;-1.7321,6.0104,0;.7679,10.3405,0;-.866,5.5104,0;-2.5981,7.5104,0;-1.7321,4.0104,0;0,4.0104,0;-3.4641,6.0104,0;0,-.5,0;-7.3702,8.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-6.0733,9.0181,0;-7.3735,6.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7698,8.2668,0;-6.0711,6.013,0;-.5,3.0104,0;.5,3.0104,0;-4.0801,6.9434,0;-4.5801,6.0774,0;-.299,7.4925,0;-1.1651,7.9925,0;-.6651,8.8585,0;.201,8.3585,0;-.799,6.6264,0;-1.6651,7.1264,0;-.1651,9.7245,0;.701,9.2245,0;-1.9821,5.5774,0;.5179,10.7735,0;1.2679,10.3405,0;-.433,5.7604,0;
Duplicates	ChEBI180472_m1_p0;ChEBI180476_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180472_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180472_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180472_m1_p0.sdf