CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191942_s0_p7 (105657)

Formula C₁₈H₃₃N₇O₇S

MW 491.56

InChIKey IGKGSULCWCKNCA-BTUYXULMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 14

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -5.46

logP -0.7737

PSA 278.91

MR 122.807

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.15047

PM7_Total_Energy_ev -6203.62975

PM7_Electronic_Energy_ev -60178.0429

PM7_Dipole_Debye 37.44698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.398

PM7_LUMO_Energy_ev -1.53

PM7_COSMO_Area_square_ang 429.22

PM7_COSMO_Volue_cubic_ang 562.34

PM7_Electron_Affinity_ev 1.53

PM7_Ionization_Energy_ev 7.398

PM7_Energy_Gap_ev 5.868

PM7_Global_Hardness_ev 2.934

PM7_Global_Softness_ev 0.34083162917518744

PM7_Chemical_Potential_ev -4.464

PM7_Electronigativity_ev 4.464

PM7_Back_Donation_Energy_ev -0.7335

PM7_Electrophilicity_ev 3.395926380368098

OPENEYE_Name (4~{S})-5-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[2-[[(1~{S})-1-carboxylato-3-methylsulfanyl-propyl]amino]-2-oxo-ethyl]carbamoyl]butyl]amino]-4-azaniumyl-5-oxo-pentanoate

SMILES C(=O)(CNC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCC(=O)[O-])[NH3+])NC(C(=O)[O-])CCSC

Canonical_SMILES CSCC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CCCNC(=[NH2])N

InChI 1/C18H33N7O7S/c1-33-8-6-12(17(31)32)24-13(26)9-23-16(30)11(3-2-7-22-18(20)21)25-15(29)10(19)4-5-14(27)28/h10-12H,2-9,19H2,1H3,(H,23,30)(H,24,26)(H,25,29)(H,27,28)(H,31,32)(H4,20,21,22)/f/h19,22-25H,20-21H2

InChI_3D 1S/C18H34N7O7S/c1-33-8-6-12(17(31)32)24-13(26)9-23-16(30)11(3-2-7-22-18(20)21)25-15(29)10(19)4-5-14(27)28/h10-12,22H,2-9,19-21H2,1H3,(H,23,30)(H,24,26)(H,25,29)(H,27,28)(H,31,32)/p+1/t10-,11-,12-/m0/s1

AuxInfo 1/1/N:7,11,12,10,9,13,14,15,8,17,16,18,1,4,3,2,5,6,21,19,20,25,22,24,23,26,29,31,28,27,30,32,33/E:(20,21)(27,28)(31,32)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4;s9;;s11;;s11;s13;s2s12;s3s10;s5s13;d6;s6;s17;s2s8;s3s16;s1s18;s6s14;d1;d2;d3;d4;d5;s4;s5;s7s15;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s19;s21;/rC:;-.5,-2.5981,0;-2.7321,-3.4641,0;-5.0981,-5.5622,0;-.866,2.2321,0;2.4641,-6.4641,0;2,5.1962,0;-.5,-.866,0;-4.5981,-4.6962,0;-4.0981,-3.8301,0;.7321,-4.4641,0;-.134,-3.9641,0;.5,2.5981,0;1.5981,-4.9641,0;1,3.4641,0;-1,-3.4641,0;-3.5981,-2.9641,0;0,1.7321,0;1.5981,-6.9641,0;3.3301,-6.9641,0;-3.0981,-2.0981,0;-1,-1.7321,0;-1.866,-2.9641,0;-.5,.866,0;2.4641,-5.4641,0;1,0,0;.5,-2.5981,0;-2.7321,-4.4641,0;-6.0981,-5.5622,0;-.866,3.2321,0;-4.5981,-6.4282,0;-1.7321,1.7321,0;1.5,4.3301,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;-.067,-1.116,0;-.933,-.616,0;-5.0311,-4.4462,0;-4.1651,-4.9462,0;-4.5311,-3.5801,0;-3.6651,-4.0801,0;.4821,-4.8971,0;.9821,-4.0311,0;-.384,-4.3971,0;.116,-3.5311,0;.933,2.3481,0;.067,2.8481,0;1.3481,-5.3971,0;1.8481,-4.5311,0;.567,3.7141,0;1.433,3.2141,0;-1.25,-3.8971,0;-4.0311,-2.7141,0;.433,1.4821,0;1.1651,-6.7141,0;3.3301,-7.4641,0;3.7631,-6.7141,0;-3.5311,-1.8481,0;-2.6651,-2.3481,0;-1.5,-1.7321,0;-1.866,-2.4641,0;-1,.866,0;2.8971,-5.2141,0;1.5981,-7.4641,0;-2.8481,-1.6651,0;

Duplicates ChEBI191942_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191942_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191942_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191942_s0_p7.sdf

Formula	C₁₈H₃₃N₇O₇S
MW	491.56
InChIKey	IGKGSULCWCKNCA-BTUYXULMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	14
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-5.46
logP	-0.7737
PSA	278.91
MR	122.807
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.15047
PM7_Total_Energy_ev	-6203.62975
PM7_Electronic_Energy_ev	-60178.0429
PM7_Dipole_Debye	37.44698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.398
PM7_LUMO_Energy_ev	-1.53
PM7_COSMO_Area_square_ang	429.22
PM7_COSMO_Volue_cubic_ang	562.34
PM7_Electron_Affinity_ev	1.53
PM7_Ionization_Energy_ev	7.398
PM7_Energy_Gap_ev	5.868
PM7_Global_Hardness_ev	2.934
PM7_Global_Softness_ev	0.34083162917518744
PM7_Chemical_Potential_ev	-4.464
PM7_Electronigativity_ev	4.464
PM7_Back_Donation_Energy_ev	-0.7335
PM7_Electrophilicity_ev	3.395926380368098
OPENEYE_Name	(4~{S})-5-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[2-[[(1~{S})-1-carboxylato-3-methylsulfanyl-propyl]amino]-2-oxo-ethyl]carbamoyl]butyl]amino]-4-azaniumyl-5-oxo-pentanoate
SMILES	C(=O)(CNC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCC(=O)[O-])[NH3+])NC(C(=O)[O-])CCSC
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CCCNC(=[NH2])N
InChI	1/C18H33N7O7S/c1-33-8-6-12(17(31)32)24-13(26)9-23-16(30)11(3-2-7-22-18(20)21)25-15(29)10(19)4-5-14(27)28/h10-12H,2-9,19H2,1H3,(H,23,30)(H,24,26)(H,25,29)(H,27,28)(H,31,32)(H4,20,21,22)/f/h19,22-25H,20-21H2
InChI_3D	1S/C18H34N7O7S/c1-33-8-6-12(17(31)32)24-13(26)9-23-16(30)11(3-2-7-22-18(20)21)25-15(29)10(19)4-5-14(27)28/h10-12,22H,2-9,19-21H2,1H3,(H,23,30)(H,24,26)(H,25,29)(H,27,28)(H,31,32)/p+1/t10-,11-,12-/m0/s1
AuxInfo	1/1/N:7,11,12,10,9,13,14,15,8,17,16,18,1,4,3,2,5,6,21,19,20,25,22,24,23,26,29,31,28,27,30,32,33/E:(20,21)(27,28)(31,32)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4;s9;;s11;;s11;s13;s2s12;s3s10;s5s13;d6;s6;s17;s2s8;s3s16;s1s18;s6s14;d1;d2;d3;d4;d5;s4;s5;s7s15;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s19;s21;/rC:;-.5,-2.5981,0;-2.7321,-3.4641,0;-5.0981,-5.5622,0;-.866,2.2321,0;2.4641,-6.4641,0;2,5.1962,0;-.5,-.866,0;-4.5981,-4.6962,0;-4.0981,-3.8301,0;.7321,-4.4641,0;-.134,-3.9641,0;.5,2.5981,0;1.5981,-4.9641,0;1,3.4641,0;-1,-3.4641,0;-3.5981,-2.9641,0;0,1.7321,0;1.5981,-6.9641,0;3.3301,-6.9641,0;-3.0981,-2.0981,0;-1,-1.7321,0;-1.866,-2.9641,0;-.5,.866,0;2.4641,-5.4641,0;1,0,0;.5,-2.5981,0;-2.7321,-4.4641,0;-6.0981,-5.5622,0;-.866,3.2321,0;-4.5981,-6.4282,0;-1.7321,1.7321,0;1.5,4.3301,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;-.067,-1.116,0;-.933,-.616,0;-5.0311,-4.4462,0;-4.1651,-4.9462,0;-4.5311,-3.5801,0;-3.6651,-4.0801,0;.4821,-4.8971,0;.9821,-4.0311,0;-.384,-4.3971,0;.116,-3.5311,0;.933,2.3481,0;.067,2.8481,0;1.3481,-5.3971,0;1.8481,-4.5311,0;.567,3.7141,0;1.433,3.2141,0;-1.25,-3.8971,0;-4.0311,-2.7141,0;.433,1.4821,0;1.1651,-6.7141,0;3.3301,-7.4641,0;3.7631,-6.7141,0;-3.5311,-1.8481,0;-2.6651,-2.3481,0;-1.5,-1.7321,0;-1.866,-2.4641,0;-1,.866,0;2.8971,-5.2141,0;1.5981,-7.4641,0;-2.8481,-1.6651,0;
Duplicates	ChEBI191942_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191942_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191942_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191942_s0_p7.sdf