CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183195_s0_p0 (98052)

Formula C₂₁H₃₂N₄O₅S₂

MW 484.63

InChIKey CIBLYQCAZRYWHY-CKJMPXOPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 64

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 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.67

logP 1.8741

PSA 228.22

MR 128.048

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.34706

PM7_Total_Energy_ev -5588.04744

PM7_Electronic_Energy_ev -53592.33033

PM7_Dipole_Debye 3.58849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 440.06

PM7_COSMO_Volue_cubic_ang 601.46

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 8.472

PM7_Global_Hardness_ev 4.236

PM7_Global_Softness_ev 0.2360717658168083

PM7_Chemical_Potential_ev -4.745

PM7_Electronigativity_ev 4.745

PM7_Back_Donation_Energy_ev -1.059

PM7_Electrophilicity_ev 2.657580854579792

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

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

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)N

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/h23-25,29H

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)/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:11,12,1,2,3,4,5,14,13,15,16,21,6,18,17,19,20,8,7,9,10,22,23,24,25,27,26,28,30,29,31,32/E:(1,2)(4,5)(6,7)/rA:64cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,5.6264,0;4,6.4925,0;0,5.7604,0;-2.2321,6.6264,0;3.5,3.6264,0;2.5,2.6264,0;0,3.7604,0;2.5,4.6264,0;6,6.4925,0;-2.5981,5.2604,0;2.5,5.6264,0;5,6.4925,0;0,4.7604,0;-1.7321,5.7604,0;2.5,3.6264,0;5,7.4925,0;3.5,5.6264,0;1,4.7604,0;-.866,6.2604,0;1,6.4925,0;3.5,7.3585,0;.866,6.2604,0;-3.2321,6.6264,0;-1.7321,7.4925,0;7,6.4925,0;-3.4641,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5,4.1264,0;3.5,3.1264,0;4,3.6264,0;3,2.6264,0;2,2.6264,0;2.5,2.1264,0;.5,3.7604,0;-.5,3.7604,0;3,4.6264,0;2,4.6264,0;6,6.9925,0;6,5.9925,0;-2.8481,5.6934,0;-2.3481,4.8274,0;2.5,6.1264,0;5,5.9925,0;-.5,4.7604,0;-1.4821,5.3274,0;2,3.6264,0;4.567,7.7425,0;5.433,7.7425,0;3.75,5.1934,0;1.25,4.3274,0;-.866,6.7604,0;-1.9821,7.9255,0;7.25,6.9255,0;-3.8971,5.0104,0;

Duplicates ChEBI183195_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183195_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183195_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183195_s0_p0.sdf

Formula	C₂₁H₃₂N₄O₅S₂
MW	484.63
InChIKey	CIBLYQCAZRYWHY-CKJMPXOPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	64
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	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.67
logP	1.8741
PSA	228.22
MR	128.048
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.34706
PM7_Total_Energy_ev	-5588.04744
PM7_Electronic_Energy_ev	-53592.33033
PM7_Dipole_Debye	3.58849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	440.06
PM7_COSMO_Volue_cubic_ang	601.46
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	8.472
PM7_Global_Hardness_ev	4.236
PM7_Global_Softness_ev	0.2360717658168083
PM7_Chemical_Potential_ev	-4.745
PM7_Electronigativity_ev	4.745
PM7_Back_Donation_Energy_ev	-1.059
PM7_Electrophilicity_ev	2.657580854579792
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)O)CS)NC(=O)C(CC(C)C)NC(=O)C(CS)N
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)N
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/h23-25,29H
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)/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:11,12,1,2,3,4,5,14,13,15,16,21,6,18,17,19,20,8,7,9,10,22,23,24,25,27,26,28,30,29,31,32/E:(1,2)(4,5)(6,7)/rA:64cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,5.6264,0;4,6.4925,0;0,5.7604,0;-2.2321,6.6264,0;3.5,3.6264,0;2.5,2.6264,0;0,3.7604,0;2.5,4.6264,0;6,6.4925,0;-2.5981,5.2604,0;2.5,5.6264,0;5,6.4925,0;0,4.7604,0;-1.7321,5.7604,0;2.5,3.6264,0;5,7.4925,0;3.5,5.6264,0;1,4.7604,0;-.866,6.2604,0;1,6.4925,0;3.5,7.3585,0;.866,6.2604,0;-3.2321,6.6264,0;-1.7321,7.4925,0;7,6.4925,0;-3.4641,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5,4.1264,0;3.5,3.1264,0;4,3.6264,0;3,2.6264,0;2,2.6264,0;2.5,2.1264,0;.5,3.7604,0;-.5,3.7604,0;3,4.6264,0;2,4.6264,0;6,6.9925,0;6,5.9925,0;-2.8481,5.6934,0;-2.3481,4.8274,0;2.5,6.1264,0;5,5.9925,0;-.5,4.7604,0;-1.4821,5.3274,0;2,3.6264,0;4.567,7.7425,0;5.433,7.7425,0;3.75,5.1934,0;1.25,4.3274,0;-.866,6.7604,0;-1.9821,7.9255,0;7.25,6.9255,0;-3.8971,5.0104,0;
Duplicates	ChEBI183195_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183195_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183195_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183195_s0_p0.sdf