CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183195_s0_p7 (98053)

Formula C₂₁H₃₂N₄O₅S₂

MW 484.63

InChIKey CIBLYQCAZRYWHY-HRULFGSBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP 0.457

PSA 229.84

MR 129.306

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.37878

PM7_Total_Energy_ev -5587.70676

PM7_Electronic_Energy_ev -55490.18852

PM7_Dipole_Debye 6.66449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 427.12

PM7_COSMO_Volue_cubic_ang 591.27

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 8.282

PM7_Global_Hardness_ev 4.141

PM7_Global_Softness_ev 0.24148756339048538

PM7_Chemical_Potential_ev -4.71

PM7_Electronigativity_ev 4.71

PM7_Back_Donation_Energy_ev -1.03525

PM7_Electrophilicity_ev 2.6785921275054334

OPENEYE_Name (2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])CS)NC(=O)C(CC(C)C)NC(=O)C(CS)[NH3+]

Canonical_SMILES SC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CS)Cc1ccccc1)CC(C)C)[NH3+]

InChI 1/C21H32N4O5S2/c1-12(2)8-15(23-18(26)14(22)10-31)19(27)24-16(9-13-6-4-3-5-7-13)20(28)25-17(11-32)21(29)30/h3-7,12,14-17,31-32H,8-11,22H2,1-2H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/f/h22-25H

InChI_3D 1S/C21H32N4O5S2/c1-12(2)8-15(23-18(26)14(22)10-31)19(27)24-16(9-13-6-4-3-5-7-13)20(28)25-17(11-32)21(29)30/h3-7,12,14-17,31-32H,8-11,22H2,1-2H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/p+1/t14-,15+,16+,17+/m1/s1

AuxInfo 1/1/N:11,12,1,2,3,4,5,14,13,15,16,21,6,18,17,19,20,8,7,9,10,22,23,24,25,27,26,28,29,30,31,32/E:(1,2)(4,5)(6,7)(29,30)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;;;;s7s14;s8s15;s9s13;s10s16;s11s12s14;s18;s8s17;s7s19;s9s20;d7;d8;d9;d10;s10;s15;s16;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s24;s25;s31;s32;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;-3.366,6.3764,0;0,5.0104,0;2.232,5.8764,0;-4.5,3.8764,0;-5.5,4.8764,0;0,3.0104,0;-3.5,4.8764,0;-2.366,7.3764,0;2.5981,4.5104,0;-2.5,4.8764,0;-3.366,7.3764,0;0,4.0104,0;1.732,5.0104,0;-4.5,4.8764,0;-4.366,7.3764,0;-2.5,5.8764,0;-1,4.0104,0;.866,5.5104,0;-1,5.7425,0;-4.2321,5.8764,0;-.866,5.5104,0;3.232,5.8764,0;1.732,6.7425,0;-1.366,7.3764,0;3.4641,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,3.8764,0;-5,3.8764,0;-4.5,3.3764,0;-5.5,4.3764,0;-5.5,5.3764,0;-6,4.8764,0;.5,3.0104,0;-.5,3.0104,0;-3.5,4.3764,0;-3.5,5.3764,0;-2.366,6.8764,0;-2.366,7.8764,0;2.8481,4.9434,0;2.3481,4.0774,0;-2.5,4.3764,0;-3.366,7.8764,0;.5,4.0104,0;1.482,4.5774,0;-4.5,5.3764,0;-4.366,7.8764,0;-4.366,6.8764,0;-2.067,6.1264,0;-1.25,3.5774,0;.866,6.0104,0;-1.116,6.9434,0;3.8971,4.2604,0;-4.866,7.3764,0;

Duplicates ChEBI183195_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183195_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183195_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183195_s0_p7.sdf

Formula	C₂₁H₃₂N₄O₅S₂
MW	484.63
InChIKey	CIBLYQCAZRYWHY-HRULFGSBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	0.457
PSA	229.84
MR	129.306
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.37878
PM7_Total_Energy_ev	-5587.70676
PM7_Electronic_Energy_ev	-55490.18852
PM7_Dipole_Debye	6.66449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	427.12
PM7_COSMO_Volue_cubic_ang	591.27
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	8.282
PM7_Global_Hardness_ev	4.141
PM7_Global_Softness_ev	0.24148756339048538
PM7_Chemical_Potential_ev	-4.71
PM7_Electronigativity_ev	4.71
PM7_Back_Donation_Energy_ev	-1.03525
PM7_Electrophilicity_ev	2.6785921275054334
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])CS)NC(=O)C(CC(C)C)NC(=O)C(CS)[NH3+]
Canonical_SMILES	SC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CS)Cc1ccccc1)CC(C)C)[NH3+]
InChI	1/C21H32N4O5S2/c1-12(2)8-15(23-18(26)14(22)10-31)19(27)24-16(9-13-6-4-3-5-7-13)20(28)25-17(11-32)21(29)30/h3-7,12,14-17,31-32H,8-11,22H2,1-2H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/f/h22-25H
InChI_3D	1S/C21H32N4O5S2/c1-12(2)8-15(23-18(26)14(22)10-31)19(27)24-16(9-13-6-4-3-5-7-13)20(28)25-17(11-32)21(29)30/h3-7,12,14-17,31-32H,8-11,22H2,1-2H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/p+1/t14-,15+,16+,17+/m1/s1
AuxInfo	1/1/N:11,12,1,2,3,4,5,14,13,15,16,21,6,18,17,19,20,8,7,9,10,22,23,24,25,27,26,28,29,30,31,32/E:(1,2)(4,5)(6,7)(29,30)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;;;;s7s14;s8s15;s9s13;s10s16;s11s12s14;s18;s8s17;s7s19;s9s20;d7;d8;d9;d10;s10;s15;s16;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s24;s25;s31;s32;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;-3.366,6.3764,0;0,5.0104,0;2.232,5.8764,0;-4.5,3.8764,0;-5.5,4.8764,0;0,3.0104,0;-3.5,4.8764,0;-2.366,7.3764,0;2.5981,4.5104,0;-2.5,4.8764,0;-3.366,7.3764,0;0,4.0104,0;1.732,5.0104,0;-4.5,4.8764,0;-4.366,7.3764,0;-2.5,5.8764,0;-1,4.0104,0;.866,5.5104,0;-1,5.7425,0;-4.2321,5.8764,0;-.866,5.5104,0;3.232,5.8764,0;1.732,6.7425,0;-1.366,7.3764,0;3.4641,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,3.8764,0;-5,3.8764,0;-4.5,3.3764,0;-5.5,4.3764,0;-5.5,5.3764,0;-6,4.8764,0;.5,3.0104,0;-.5,3.0104,0;-3.5,4.3764,0;-3.5,5.3764,0;-2.366,6.8764,0;-2.366,7.8764,0;2.8481,4.9434,0;2.3481,4.0774,0;-2.5,4.3764,0;-3.366,7.8764,0;.5,4.0104,0;1.482,4.5774,0;-4.5,5.3764,0;-4.366,7.8764,0;-4.366,6.8764,0;-2.067,6.1264,0;-1.25,3.5774,0;.866,6.0104,0;-1.116,6.9434,0;3.8971,4.2604,0;-4.866,7.3764,0;
Duplicates	ChEBI183195_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183195_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183195_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183195_s0_p7.sdf