CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180564_s0_p7 (96374)

Formula C₂₂H₃₃N₅O₇S

MW 511.59

InChIKey OYTOMTUFQBBMTQ-VXZLBIGENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 69

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -3.8

logP -0.7391

PSA 240.86

MR 129.915

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.40394

PM7_Total_Energy_ev -6324.42581

PM7_Electronic_Energy_ev -62112.14989

PM7_Dipole_Debye 4.69029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 468.23

PM7_COSMO_Volue_cubic_ang 609.17

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 8.232

PM7_Global_Hardness_ev 4.116

PM7_Global_Softness_ev 0.24295432458697766

PM7_Chemical_Potential_ev -4.476

PM7_Electronigativity_ev 4.476

PM7_Back_Donation_Energy_ev -1.029

PM7_Electrophilicity_ev 2.4337434402332363

OPENEYE_Name (2~{S},3~{S})-2-[[(2~{S})-4-amino-2-[[(2~{R})-2-[[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-butanoate

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

Canonical_SMILES CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](O)C)CC(=O)N)NC(=O)[C@H](Cc1ccccc1)[NH3+]

InChI 1/C22H33N5O7S/c1-12(28)18(22(33)34)27-21(32)16(11-17(24)29)26-20(31)15(8-9-35-2)25-19(30)14(23)10-13-6-4-3-5-7-13/h3-7,12,14-16,18,28H,8-11,23H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)(H,27,32)(H,33,34)/f/h23,25-27H,24H2

InChI_3D 1S/C22H33N5O7S/c1-12(28)18(22(33)34)27-21(32)16(11-17(24)29)26-20(31)15(8-9-35-2)25-19(30)14(23)10-13-6-4-3-5-7-13/h3-7,12,14-16,18,28H,8-11,23H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)(H,27,32)(H,33,34)/p+1/t12-,14-,15+,16-,18-/m0/s1

AuxInfo 1/1/N:12,13,1,2,3,4,5,16,17,14,15,22,6,18,19,20,7,21,8,9,10,11,24,23,25,26,27,34,28,29,30,31,32,33,35/E:(4,5)(6,7)(33,34)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;s7;;s16;s8s14;s9s16;s10s15;s11;s12s21;s7;s18;s8s19;s9s20;s10s21;d7;d8;d9;d10;d11;s11;s22;s13s17;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s26;s27;s34;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.366,6.3944,0;-1,4.7604,0;-2.5,4.8944,0;-2.366,6.3944,0;-1.5,8.6264,0;-3.366,9.8585,0;-5.5,2.8944,0;0,3.7604,0;-4.366,6.3944,0;-2.5,2.8944,0;-3.5,2.8944,0;0,4.7604,0;-2.5,3.8944,0;-3.366,6.3944,0;-2.366,8.1264,0;-2.866,8.9925,0;-5.866,5.5283,0;0,5.7604,0;-1.5,3.8944,0;-3.366,5.3944,0;-1.866,7.2604,0;-5.866,7.2604,0;-1.5,5.6264,0;-1.634,5.3944,0;-1.866,5.5283,0;-1.5,9.6264,0;-.634,8.1264,0;-3.7321,8.4925,0;-4.5,2.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.799,9.6085,0;-2.933,10.1085,0;-3.616,10.2915,0;-5.5,2.3944,0;-5.5,3.3944,0;-6,2.8944,0;-.5,3.7604,0;.5,3.7604,0;-4.366,6.8944,0;-4.366,5.8944,0;-2,2.8944,0;-2.5,2.3944,0;-3.5,2.3944,0;-3.5,3.3944,0;.5,4.7604,0;-3,3.8944,0;-3.366,6.8944,0;-2.799,7.8764,0;-2.433,9.2425,0;-5.616,5.0953,0;-6.366,5.5283,0;.5,5.7604,0;-.5,5.7604,0;-1.25,3.4614,0;-3.799,5.1444,0;-1.366,7.2604,0;-4.1651,8.7425,0;0,6.2604,0;

Duplicates ChEBI180564_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180564_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180564_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180564_s0_p7.sdf

Formula	C₂₂H₃₃N₅O₇S
MW	511.59
InChIKey	OYTOMTUFQBBMTQ-VXZLBIGENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	69
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-3.8
logP	-0.7391
PSA	240.86
MR	129.915
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.40394
PM7_Total_Energy_ev	-6324.42581
PM7_Electronic_Energy_ev	-62112.14989
PM7_Dipole_Debye	4.69029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	468.23
PM7_COSMO_Volue_cubic_ang	609.17
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	8.232
PM7_Global_Hardness_ev	4.116
PM7_Global_Softness_ev	0.24295432458697766
PM7_Chemical_Potential_ev	-4.476
PM7_Electronigativity_ev	4.476
PM7_Back_Donation_Energy_ev	-1.029
PM7_Electrophilicity_ev	2.4337434402332363
OPENEYE_Name	(2~{S},3~{S})-2-[[(2~{S})-4-amino-2-[[(2~{R})-2-[[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-butanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])C(C)O)CC(=O)N)CCSC)[NH3+]
Canonical_SMILES	CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](O)C)CC(=O)N)NC(=O)[C@H](Cc1ccccc1)[NH3+]
InChI	1/C22H33N5O7S/c1-12(28)18(22(33)34)27-21(32)16(11-17(24)29)26-20(31)15(8-9-35-2)25-19(30)14(23)10-13-6-4-3-5-7-13/h3-7,12,14-16,18,28H,8-11,23H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)(H,27,32)(H,33,34)/f/h23,25-27H,24H2
InChI_3D	1S/C22H33N5O7S/c1-12(28)18(22(33)34)27-21(32)16(11-17(24)29)26-20(31)15(8-9-35-2)25-19(30)14(23)10-13-6-4-3-5-7-13/h3-7,12,14-16,18,28H,8-11,23H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)(H,27,32)(H,33,34)/p+1/t12-,14-,15+,16-,18-/m0/s1
AuxInfo	1/1/N:12,13,1,2,3,4,5,16,17,14,15,22,6,18,19,20,7,21,8,9,10,11,24,23,25,26,27,34,28,29,30,31,32,33,35/E:(4,5)(6,7)(33,34)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;s7;;s16;s8s14;s9s16;s10s15;s11;s12s21;s7;s18;s8s19;s9s20;s10s21;d7;d8;d9;d10;d11;s11;s22;s13s17;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s26;s27;s34;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.366,6.3944,0;-1,4.7604,0;-2.5,4.8944,0;-2.366,6.3944,0;-1.5,8.6264,0;-3.366,9.8585,0;-5.5,2.8944,0;0,3.7604,0;-4.366,6.3944,0;-2.5,2.8944,0;-3.5,2.8944,0;0,4.7604,0;-2.5,3.8944,0;-3.366,6.3944,0;-2.366,8.1264,0;-2.866,8.9925,0;-5.866,5.5283,0;0,5.7604,0;-1.5,3.8944,0;-3.366,5.3944,0;-1.866,7.2604,0;-5.866,7.2604,0;-1.5,5.6264,0;-1.634,5.3944,0;-1.866,5.5283,0;-1.5,9.6264,0;-.634,8.1264,0;-3.7321,8.4925,0;-4.5,2.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.799,9.6085,0;-2.933,10.1085,0;-3.616,10.2915,0;-5.5,2.3944,0;-5.5,3.3944,0;-6,2.8944,0;-.5,3.7604,0;.5,3.7604,0;-4.366,6.8944,0;-4.366,5.8944,0;-2,2.8944,0;-2.5,2.3944,0;-3.5,2.3944,0;-3.5,3.3944,0;.5,4.7604,0;-3,3.8944,0;-3.366,6.8944,0;-2.799,7.8764,0;-2.433,9.2425,0;-5.616,5.0953,0;-6.366,5.5283,0;.5,5.7604,0;-.5,5.7604,0;-1.25,3.4614,0;-3.799,5.1444,0;-1.366,7.2604,0;-4.1651,8.7425,0;0,6.2604,0;
Duplicates	ChEBI180564_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180564_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180564_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180564_s0_p7.sdf