CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180566_s0_p7 (96377)

Formula C₂₂H₃₃N₅O₇S

MW 511.59

InChIKey FWCDNVNUSIIDNP-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 21

Unbranched_Chain 4

Chiral_Centers 4

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 -4.18

logP -0.7375

PSA 240.86

MR 129.915

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.70912

PM7_Total_Energy_ev -6322.53615

PM7_Electronic_Energy_ev -60401.17752

PM7_Dipole_Debye 34.18533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.448

PM7_LUMO_Energy_ev -1.558

PM7_COSMO_Area_square_ang 483.6

PM7_COSMO_Volue_cubic_ang 607.86

PM7_Electron_Affinity_ev 1.558

PM7_Ionization_Energy_ev 7.448

PM7_Energy_Gap_ev 5.89

PM7_Global_Hardness_ev 2.945

PM7_Global_Softness_ev 0.3395585738539898

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -0.73625

PM7_Electrophilicity_ev 3.442616129032258

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-amino-2-[[(2~{R})-2-azaniumyl-4-methylsulfanyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoate

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

Canonical_SMILES CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)Cc1ccccc1)CCC(=O)N)[NH3+]

InChI 1/C22H33N5O7S/c1-35-10-9-14(23)19(30)25-15(7-8-18(24)29)20(31)26-16(11-13-5-3-2-4-6-13)21(32)27-17(12-28)22(33)34/h2-6,14-17,28H,7-12,23H2,1H3,(H2,24,29)(H,25,30)(H,26,31)(H,27,32)(H,33,34)/f/h23,25-27H,24H2

InChI_3D 1S/C22H33N5O7S/c1-35-10-9-14(23)19(30)25-15(7-8-18(24)29)20(31)26-16(11-13-5-3-2-4-6-13)21(32)27-17(12-28)22(33)34/h2-6,14-17,28H,7-12,23H2,1H3,(H2,24,29)(H,25,30)(H,26,31)(H,27,32)(H,33,34)/p+1/t14-,15+,16+,17+/m1/s1

AuxInfo 1/1/N:12,1,2,3,4,5,15,14,16,18,13,17,6,20,19,21,22,7,9,8,10,11,24,23,25,26,27,34,28,30,29,31,32,33,35/E:(3,4)(5,6)(33,34)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;s7;s14;;;s16;s8s15;s9s16;s10s13;s11s17;s7;s20;s9s19;s8s21;s10s22;d7;d8;d9;d10;d11;s11;s17;s12s18;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;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;.5,8.3405,0;-1.5,4.8764,0;-2.7321,5.7425,0;0,5.0104,0;2.232,5.8764,0;-5.5981,2.7783,0;0,3.0104,0;0,7.4745,0;-.5,6.6085,0;-4.0981,5.3764,0;2.5981,4.5104,0;-4.5981,4.5104,0;-1,5.7425,0;-3.5981,6.2425,0;0,4.0104,0;1.732,5.0104,0;0,9.2066,0;-3.0981,7.1085,0;-1.866,6.2425,0;-1,4.0104,0;.866,5.5104,0;1.5,8.3405,0;-2.5,4.8764,0;-2.7321,4.7425,0;-.866,5.5104,0;3.232,5.8764,0;1.732,6.7425,0;3.4641,4.0104,0;-5.0981,3.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.0311,3.0283,0;-5.1651,2.5283,0;-5.8481,2.3453,0;.5,3.0104,0;-.5,3.0104,0;.433,7.2245,0;-.433,7.7245,0;-.067,6.3585,0;-.933,6.8585,0;-4.5311,5.6264,0;-3.6651,5.1264,0;2.8481,4.9434,0;2.3481,4.0774,0;-5.0311,4.7604,0;-4.1651,4.2604,0;-.567,5.4925,0;-4.0311,6.4925,0;.5,4.0104,0;1.482,4.5774,0;-.5,9.2066,0;.25,9.6396,0;-3.5311,7.3585,0;-2.6651,6.8585,0;-1.866,6.7425,0;-1.25,3.5774,0;.866,6.0104,0;3.8971,4.2604,0;-2.8481,7.5415,0;

Duplicates ChEBI180566_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180566_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180566_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180566_s0_p7.sdf

Formula	C₂₂H₃₃N₅O₇S
MW	511.59
InChIKey	FWCDNVNUSIIDNP-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	21
Unbranched_Chain	4
Chiral_Centers	4
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	-4.18
logP	-0.7375
PSA	240.86
MR	129.915
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.70912
PM7_Total_Energy_ev	-6322.53615
PM7_Electronic_Energy_ev	-60401.17752
PM7_Dipole_Debye	34.18533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.448
PM7_LUMO_Energy_ev	-1.558
PM7_COSMO_Area_square_ang	483.6
PM7_COSMO_Volue_cubic_ang	607.86
PM7_Electron_Affinity_ev	1.558
PM7_Ionization_Energy_ev	7.448
PM7_Energy_Gap_ev	5.89
PM7_Global_Hardness_ev	2.945
PM7_Global_Softness_ev	0.3395585738539898
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-0.73625
PM7_Electrophilicity_ev	3.442616129032258
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-amino-2-[[(2~{R})-2-azaniumyl-4-methylsulfanyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])CO)NC(=O)C(CCC(=O)N)NC(=O)C(CCSC)[NH3+]
Canonical_SMILES	CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)Cc1ccccc1)CCC(=O)N)[NH3+]
InChI	1/C22H33N5O7S/c1-35-10-9-14(23)19(30)25-15(7-8-18(24)29)20(31)26-16(11-13-5-3-2-4-6-13)21(32)27-17(12-28)22(33)34/h2-6,14-17,28H,7-12,23H2,1H3,(H2,24,29)(H,25,30)(H,26,31)(H,27,32)(H,33,34)/f/h23,25-27H,24H2
InChI_3D	1S/C22H33N5O7S/c1-35-10-9-14(23)19(30)25-15(7-8-18(24)29)20(31)26-16(11-13-5-3-2-4-6-13)21(32)27-17(12-28)22(33)34/h2-6,14-17,28H,7-12,23H2,1H3,(H2,24,29)(H,25,30)(H,26,31)(H,27,32)(H,33,34)/p+1/t14-,15+,16+,17+/m1/s1
AuxInfo	1/1/N:12,1,2,3,4,5,15,14,16,18,13,17,6,20,19,21,22,7,9,8,10,11,24,23,25,26,27,34,28,30,29,31,32,33,35/E:(3,4)(5,6)(33,34)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;s7;s14;;;s16;s8s15;s9s16;s10s13;s11s17;s7;s20;s9s19;s8s21;s10s22;d7;d8;d9;d10;d11;s11;s17;s12s18;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;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;.5,8.3405,0;-1.5,4.8764,0;-2.7321,5.7425,0;0,5.0104,0;2.232,5.8764,0;-5.5981,2.7783,0;0,3.0104,0;0,7.4745,0;-.5,6.6085,0;-4.0981,5.3764,0;2.5981,4.5104,0;-4.5981,4.5104,0;-1,5.7425,0;-3.5981,6.2425,0;0,4.0104,0;1.732,5.0104,0;0,9.2066,0;-3.0981,7.1085,0;-1.866,6.2425,0;-1,4.0104,0;.866,5.5104,0;1.5,8.3405,0;-2.5,4.8764,0;-2.7321,4.7425,0;-.866,5.5104,0;3.232,5.8764,0;1.732,6.7425,0;3.4641,4.0104,0;-5.0981,3.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.0311,3.0283,0;-5.1651,2.5283,0;-5.8481,2.3453,0;.5,3.0104,0;-.5,3.0104,0;.433,7.2245,0;-.433,7.7245,0;-.067,6.3585,0;-.933,6.8585,0;-4.5311,5.6264,0;-3.6651,5.1264,0;2.8481,4.9434,0;2.3481,4.0774,0;-5.0311,4.7604,0;-4.1651,4.2604,0;-.567,5.4925,0;-4.0311,6.4925,0;.5,4.0104,0;1.482,4.5774,0;-.5,9.2066,0;.25,9.6396,0;-3.5311,7.3585,0;-2.6651,6.8585,0;-1.866,6.7425,0;-1.25,3.5774,0;.866,6.0104,0;3.8971,4.2604,0;-2.8481,7.5415,0;
Duplicates	ChEBI180566_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180566_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180566_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180566_s0_p7.sdf