CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191176_p0 (105037)

Formula C₃₁H₄₄N₆O₅S

MW 612.79

InChIKey RBKYMAQIAMFDOE-AEIPBMLTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 88

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.32

logP 3.6184

PSA 210.81

MR 167.634

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.55014

PM7_Total_Energy_ev -7174.62079

PM7_Electronic_Energy_ev -82196.02621

PM7_Dipole_Debye 3.13477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev -0.035

PM7_COSMO_Area_square_ang 558.46

PM7_COSMO_Volue_cubic_ang 795.51

PM7_Electron_Affinity_ev 0.035

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -4.292

PM7_Electronigativity_ev 4.292

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 2.1636438806671365

OPENEYE_Name (2~{S})-2-[[2-[[(2~{S})-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-~{N}-[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]-4-methyl-pentanamide

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)NC(=O)C(Cc2ccccc2)N

Canonical_SMILES CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N)Cc1ccccc1)CC(C)C

InChI 1/C31H44N6O5S/c1-20(2)16-25(31(42)36-24(28(33)39)14-15-43-3)35-27(38)19-34-30(41)26(18-22-12-8-5-9-13-22)37-29(40)23(32)17-21-10-6-4-7-11-21/h4-13,20,23-26H,14-19,32H2,1-3H3,(H2,33,39)(H,34,41)(H,35,38)(H,36,42)(H,37,40)/f/h34-37H,33H2

InChI_3D 1S/C31H44N6O5S/c1-20(2)16-25(31(42)36-24(28(33)39)14-15-43-3)35-27(38)19-34-30(41)26(18-22-12-8-5-9-13-22)37-29(40)23(32)17-21-10-6-4-7-11-21/h4-13,20,23-26H,14-19,32H2,1-3H3,(H2,33,39)(H,34,41)(H,35,38)(H,36,42)(H,37,40)/t23-,24-,25-,26-/m0/s1

AuxInfo 1/1/N:18,19,20,2,1,5,6,3,4,9,10,7,8,24,26,25,22,21,23,31,12,11,29,27,30,28,13,14,16,15,17,33,32,34,35,36,37,38,39,41,40,42,43/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s11;s12;s13;;;s24;s14s24;s15s21;s16s22;s17s25;s18s19s25;s14;s29;s15s23;s13s30;s17s27;s16s28;d13;d14;d15;d16;d17;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s32;s33;s33;s34;s35;s36;s37;/rC:;-.866,10.5208,0;-.8675,.4975,0;.8675,.4975,0;.0015,10.0233,0;-1.7335,10.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,9.0181,0;-1.7335,9.0181,0;0,2.0104,0;-.866,8.5104,0;3.5,4.8764,0;5.5,8.3405,0;1,4.0104,0;-.866,5.5104,0;6,5.7425,0;6,3.7425,0;5,2.7425,0;9.4641,9.4745,0;0,3.0104,0;-.866,7.5104,0;2.5,4.8764,0;6.866,7.9745,0;5,4.7425,0;7.732,8.4745,0;6,7.4745,0;0,4.0104,0;-.866,6.5104,0;5,5.7425,0;5,3.7425,0;4.5,8.3405,0;-1.866,6.5104,0;1.5,4.8764,0;4,5.7425,0;6.5,6.6085,0;0,5.0104,0;4,4.0104,0;6,9.2066,0;1.5,3.1444,0;-1.7321,5.0104,0;6.5,4.8764,0;8.5981,8.9745,0;0,-.5,0;-.866,11.0208,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,10.2739,0;-2.1662,10.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,8.7694,0;-2.1673,8.7694,0;6,4.2425,0;6,3.2425,0;6.5,3.7425,0;5.5,2.7425,0;4.5,2.7425,0;5,2.2425,0;9.7141,9.0415,0;9.2141,9.9075,0;9.8971,9.7245,0;.5,3.0104,0;-.5,3.0104,0;-.366,7.5104,0;-1.366,7.5104,0;2.5,4.3764,0;2.5,5.3764,0;6.616,8.4075,0;7.116,7.5415,0;5.5,4.7425,0;4.5,4.7425,0;7.982,8.0415,0;7.482,8.9075,0;5.567,7.2245,0;-.5,4.0104,0;-.366,6.5104,0;5,6.2425,0;4.5,3.7425,0;4.25,7.9075,0;4.25,8.7735,0;-2.116,6.0774,0;-2.116,6.9434,0;1.25,5.3094,0;3.75,6.1755,0;7,6.6085,0;.433,5.2604,0;

Duplicates ChEBI191176_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191176_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191176_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191176_p0.sdf

Formula	C₃₁H₄₄N₆O₅S
MW	612.79
InChIKey	RBKYMAQIAMFDOE-AEIPBMLTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	88
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.32
logP	3.6184
PSA	210.81
MR	167.634
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.55014
PM7_Total_Energy_ev	-7174.62079
PM7_Electronic_Energy_ev	-82196.02621
PM7_Dipole_Debye	3.13477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	-0.035
PM7_COSMO_Area_square_ang	558.46
PM7_COSMO_Volue_cubic_ang	795.51
PM7_Electron_Affinity_ev	0.035
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-4.292
PM7_Electronigativity_ev	4.292
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	2.1636438806671365
OPENEYE_Name	(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-~{N}-[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]-4-methyl-pentanamide
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)NC(=O)C(Cc2ccccc2)N
Canonical_SMILES	CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N)Cc1ccccc1)CC(C)C
InChI	1/C31H44N6O5S/c1-20(2)16-25(31(42)36-24(28(33)39)14-15-43-3)35-27(38)19-34-30(41)26(18-22-12-8-5-9-13-22)37-29(40)23(32)17-21-10-6-4-7-11-21/h4-13,20,23-26H,14-19,32H2,1-3H3,(H2,33,39)(H,34,41)(H,35,38)(H,36,42)(H,37,40)/f/h34-37H,33H2
InChI_3D	1S/C31H44N6O5S/c1-20(2)16-25(31(42)36-24(28(33)39)14-15-43-3)35-27(38)19-34-30(41)26(18-22-12-8-5-9-13-22)37-29(40)23(32)17-21-10-6-4-7-11-21/h4-13,20,23-26H,14-19,32H2,1-3H3,(H2,33,39)(H,34,41)(H,35,38)(H,36,42)(H,37,40)/t23-,24-,25-,26-/m0/s1
AuxInfo	1/1/N:18,19,20,2,1,5,6,3,4,9,10,7,8,24,26,25,22,21,23,31,12,11,29,27,30,28,13,14,16,15,17,33,32,34,35,36,37,38,39,41,40,42,43/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s11;s12;s13;;;s24;s14s24;s15s21;s16s22;s17s25;s18s19s25;s14;s29;s15s23;s13s30;s17s27;s16s28;d13;d14;d15;d16;d17;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s32;s33;s33;s34;s35;s36;s37;/rC:;-.866,10.5208,0;-.8675,.4975,0;.8675,.4975,0;.0015,10.0233,0;-1.7335,10.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,9.0181,0;-1.7335,9.0181,0;0,2.0104,0;-.866,8.5104,0;3.5,4.8764,0;5.5,8.3405,0;1,4.0104,0;-.866,5.5104,0;6,5.7425,0;6,3.7425,0;5,2.7425,0;9.4641,9.4745,0;0,3.0104,0;-.866,7.5104,0;2.5,4.8764,0;6.866,7.9745,0;5,4.7425,0;7.732,8.4745,0;6,7.4745,0;0,4.0104,0;-.866,6.5104,0;5,5.7425,0;5,3.7425,0;4.5,8.3405,0;-1.866,6.5104,0;1.5,4.8764,0;4,5.7425,0;6.5,6.6085,0;0,5.0104,0;4,4.0104,0;6,9.2066,0;1.5,3.1444,0;-1.7321,5.0104,0;6.5,4.8764,0;8.5981,8.9745,0;0,-.5,0;-.866,11.0208,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,10.2739,0;-2.1662,10.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,8.7694,0;-2.1673,8.7694,0;6,4.2425,0;6,3.2425,0;6.5,3.7425,0;5.5,2.7425,0;4.5,2.7425,0;5,2.2425,0;9.7141,9.0415,0;9.2141,9.9075,0;9.8971,9.7245,0;.5,3.0104,0;-.5,3.0104,0;-.366,7.5104,0;-1.366,7.5104,0;2.5,4.3764,0;2.5,5.3764,0;6.616,8.4075,0;7.116,7.5415,0;5.5,4.7425,0;4.5,4.7425,0;7.982,8.0415,0;7.482,8.9075,0;5.567,7.2245,0;-.5,4.0104,0;-.366,6.5104,0;5,6.2425,0;4.5,3.7425,0;4.25,7.9075,0;4.25,8.7735,0;-2.116,6.0774,0;-2.116,6.9434,0;1.25,5.3094,0;3.75,6.1755,0;7,6.6085,0;.433,5.2604,0;
Duplicates	ChEBI191176_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191176_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191176_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191176_p0.sdf