CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183144_s0_p0 (97998)

Formula C₂₁H₃₀N₄O₇S₂

MW 514.61

InChIKey TYPQAKSJJYOJBL-GITYZFJMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -6.04

logP 1.126

PSA 252.02

MR 129.482

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.58102

PM7_Total_Energy_ev -6151.78288

PM7_Electronic_Energy_ev -56559.89001

PM7_Dipole_Debye 3.28441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.425

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 481.81

PM7_COSMO_Volue_cubic_ang 618.03

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 8.425

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 2.6471667952674895

OPENEYE_Name (3~{S})-3-amino-4-[[(1~{R})-1-[[(1~{S})-1-benzyl-2-[[(1~{R})-1-carboxy-2-sulfanyl-ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-4-oxo-butanoic acid

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

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

InChI 1/C21H30N4O7S2/c1-34-8-7-14(23-18(28)13(22)10-17(26)27)19(29)24-15(9-12-5-3-2-4-6-12)20(30)25-16(11-33)21(31)32/h2-6,13-16,33H,7-11,22H2,1H3,(H,23,28)(H,24,29)(H,25,30)(H,26,27)(H,31,32)/f/h23-26,31H

InChI_3D 1S/C21H30N4O7S2/c1-34-8-7-14(23-18(28)13(22)10-17(26)27)19(29)24-15(9-12-5-3-2-4-6-12)20(30)25-16(11-33)21(31)32/h2-6,13-16,33H,7-11,22H2,1H3,(H,23,28)(H,24,29)(H,25,30)(H,26,27)(H,31,32)/t13-,14+,15-,16-/m0/s1

AuxInfo 1/1/N:12,1,2,3,4,5,15,16,13,14,17,6,18,19,20,21,10,7,8,9,11,22,23,24,25,29,31,26,27,28,30,32,33,34/E:(3,4)(5,6)(26,27)(31,32)/F:12,1,2,3,4,5,15,16,13,14,17,6,18,19,20,21,10,7,8,9,11,22,23,24,25,31,29,26,27,28,32,30,33,34/E:(3,4)(5,6)/rA:64cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;s10;;s15;;s7s14;s8s15;s9s13;s11s17;s18;s7s19;s8s20;s9s21;d7;d8;d9;d10;d11;s10;s11;s17;s12s16;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s23;s24;s25;s31;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.366,6.3764,0;-1.5,4.8764,0;1,4.0104,0;-3.366,9.3764,0;2.5,5.8764,0;-3.5,1.8764,0;0,3.0104,0;-3.366,8.3764,0;-3.5,4.8764,0;-3.5,3.8764,0;3.5,4.8764,0;-3.366,7.3764,0;-2.5,4.8764,0;0,4.0104,0;2.5,4.8764,0;-4.366,7.3764,0;-2.5,5.8764,0;-1,4.0104,0;1.5,4.8764,0;-4.2321,5.8764,0;-1,5.7425,0;1.5,3.1444,0;-2.5,9.8764,0;1.634,6.3764,0;-4.2321,9.8764,0;3.366,6.3764,0;4.5,4.8764,0;-3.5,2.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,1.8764,0;-3,1.8764,0;-3.5,1.3764,0;-.5,3.0104,0;.5,3.0104,0;-2.866,8.3764,0;-3.866,8.3764,0;-3.5,5.3764,0;-4,4.8764,0;-4,3.8764,0;-3,3.8764,0;3.5,5.3764,0;3.5,4.3764,0;-2.866,7.3764,0;-2.5,4.3764,0;0,4.5104,0;2.5,4.3764,0;-4.616,7.8094,0;-4.616,6.9434,0;-2.067,6.1264,0;-1.25,3.5774,0;1.25,5.3094,0;-4.2321,10.3764,0;3.366,6.8764,0;4.75,5.3094,0;

Duplicates ChEBI183144_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183144_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183144_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183144_s0_p0.sdf

Formula	C₂₁H₃₀N₄O₇S₂
MW	514.61
InChIKey	TYPQAKSJJYOJBL-GITYZFJMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-6.04
logP	1.126
PSA	252.02
MR	129.482
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.58102
PM7_Total_Energy_ev	-6151.78288
PM7_Electronic_Energy_ev	-56559.89001
PM7_Dipole_Debye	3.28441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.425
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	481.81
PM7_COSMO_Volue_cubic_ang	618.03
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	8.425
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	2.6471667952674895
OPENEYE_Name	(3~{S})-3-amino-4-[[(1~{R})-1-[[(1~{S})-1-benzyl-2-[[(1~{R})-1-carboxy-2-sulfanyl-ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)O)CS)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)N
Canonical_SMILES	CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CS)Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
InChI	1/C21H30N4O7S2/c1-34-8-7-14(23-18(28)13(22)10-17(26)27)19(29)24-15(9-12-5-3-2-4-6-12)20(30)25-16(11-33)21(31)32/h2-6,13-16,33H,7-11,22H2,1H3,(H,23,28)(H,24,29)(H,25,30)(H,26,27)(H,31,32)/f/h23-26,31H
InChI_3D	1S/C21H30N4O7S2/c1-34-8-7-14(23-18(28)13(22)10-17(26)27)19(29)24-15(9-12-5-3-2-4-6-12)20(30)25-16(11-33)21(31)32/h2-6,13-16,33H,7-11,22H2,1H3,(H,23,28)(H,24,29)(H,25,30)(H,26,27)(H,31,32)/t13-,14+,15-,16-/m0/s1
AuxInfo	1/1/N:12,1,2,3,4,5,15,16,13,14,17,6,18,19,20,21,10,7,8,9,11,22,23,24,25,29,31,26,27,28,30,32,33,34/E:(3,4)(5,6)(26,27)(31,32)/F:12,1,2,3,4,5,15,16,13,14,17,6,18,19,20,21,10,7,8,9,11,22,23,24,25,31,29,26,27,28,32,30,33,34/E:(3,4)(5,6)/rA:64cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;s10;;s15;;s7s14;s8s15;s9s13;s11s17;s18;s7s19;s8s20;s9s21;d7;d8;d9;d10;d11;s10;s11;s17;s12s16;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s23;s24;s25;s31;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.366,6.3764,0;-1.5,4.8764,0;1,4.0104,0;-3.366,9.3764,0;2.5,5.8764,0;-3.5,1.8764,0;0,3.0104,0;-3.366,8.3764,0;-3.5,4.8764,0;-3.5,3.8764,0;3.5,4.8764,0;-3.366,7.3764,0;-2.5,4.8764,0;0,4.0104,0;2.5,4.8764,0;-4.366,7.3764,0;-2.5,5.8764,0;-1,4.0104,0;1.5,4.8764,0;-4.2321,5.8764,0;-1,5.7425,0;1.5,3.1444,0;-2.5,9.8764,0;1.634,6.3764,0;-4.2321,9.8764,0;3.366,6.3764,0;4.5,4.8764,0;-3.5,2.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,1.8764,0;-3,1.8764,0;-3.5,1.3764,0;-.5,3.0104,0;.5,3.0104,0;-2.866,8.3764,0;-3.866,8.3764,0;-3.5,5.3764,0;-4,4.8764,0;-4,3.8764,0;-3,3.8764,0;3.5,5.3764,0;3.5,4.3764,0;-2.866,7.3764,0;-2.5,4.3764,0;0,4.5104,0;2.5,4.3764,0;-4.616,7.8094,0;-4.616,6.9434,0;-2.067,6.1264,0;-1.25,3.5774,0;1.25,5.3094,0;-4.2321,10.3764,0;3.366,6.8764,0;4.75,5.3094,0;
Duplicates	ChEBI183144_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183144_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183144_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183144_s0_p0.sdf