CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191942_s0_p0 (105656)

Formula C₁₈H₃₃N₇O₇S

MW 491.56

InChIKey IGKGSULCWCKNCA-URSKHRGNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 65

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 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -6.89

logP 0.4292

PSA 275.12

MR 120.587

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.0814

PM7_Total_Energy_ev -6205.49616

PM7_Electronic_Energy_ev -57913.62874

PM7_Dipole_Debye 8.27037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.82

PM7_LUMO_Energy_ev -0.143

PM7_COSMO_Area_square_ang 460.74

PM7_COSMO_Volue_cubic_ang 587.99

PM7_Electron_Affinity_ev 0.143

PM7_Ionization_Energy_ev 8.82

PM7_Energy_Gap_ev 8.677

PM7_Global_Hardness_ev 4.3385

PM7_Global_Softness_ev 0.23049441051054512

PM7_Chemical_Potential_ev -4.4815

PM7_Electronigativity_ev 4.4815

PM7_Back_Donation_Energy_ev -1.084625

PM7_Electrophilicity_ev 2.314606690100265

OPENEYE_Name (4~{S})-4-amino-5-[[(1~{S})-1-[[2-[[(1~{S})-1-carboxy-3-methylsulfanyl-propyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)N)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)N)CCCNC(=N)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/h20,22-25,27,31H,21H2

InChI_3D 1S/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)/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:7,11,12,10,9,13,14,15,8,17,16,18,1,4,3,2,5,6,21,19,20,25,22,24,23,26,31,29,28,27,32,30,33/rA:66cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4;s9;;s11;;s11;s13;s2s12;s3s10;s5s13;w6;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;s31;s32;/rC:;-2,-1.7321,0;-1.634,-4.0981,0;1.8301,-6.0981,0;-.866,2.2321,0;-5.9641,.4019,0;2,5.1962,0;-.5,-.866,0;.9641,-5.5981,0;.0981,-5.0981,0;-4.2321,-1.5981,0;-3.366,-2.0981,0;.5,2.5981,0;-5.0981,-1.0981,0;1,3.4641,0;-2.5,-2.5981,0;-.7679,-4.5981,0;0,1.7321,0;-5.0981,.9019,0;-6.8301,.9019,0;-1.268,-5.4641,0;-1,-1.7321,0;-1.634,-3.0981,0;-.5,.866,0;-5.9641,-.5981,0;1,0,0;-2.5,-.866,0;-2.5,-4.5981,0;2.6962,-5.5981,0;-.866,3.2321,0;1.8301,-7.0981,0;-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;-.933,-.616,0;-.067,-1.116,0;1.2141,-5.1651,0;.7141,-6.0311,0;.3481,-4.6651,0;-.1519,-5.5311,0;-3.9821,-1.1651,0;-4.4821,-2.0311,0;-3.616,-2.5311,0;-3.116,-1.6651,0;.933,2.3481,0;.067,2.8481,0;-4.8481,-.6651,0;-5.3481,-1.5311,0;.567,3.7141,0;1.433,3.2141,0;-2.75,-3.0311,0;-.5179,-4.1651,0;.433,1.4821,0;-4.6651,.6519,0;-6.8301,1.4019,0;-7.2631,.6519,0;-1.768,-5.4641,0;-1.018,-5.8971,0;-.75,-2.1651,0;-1.201,-2.8481,0;-1,.866,0;-6.3971,-.8481,0;2.2631,-7.3481,0;-2.1651,1.9821,0;

Duplicates ChEBI191942_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191942_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191942_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191942_s0_p0.sdf

Formula	C₁₈H₃₃N₇O₇S
MW	491.56
InChIKey	IGKGSULCWCKNCA-URSKHRGNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	65
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	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-6.89
logP	0.4292
PSA	275.12
MR	120.587
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.0814
PM7_Total_Energy_ev	-6205.49616
PM7_Electronic_Energy_ev	-57913.62874
PM7_Dipole_Debye	8.27037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.82
PM7_LUMO_Energy_ev	-0.143
PM7_COSMO_Area_square_ang	460.74
PM7_COSMO_Volue_cubic_ang	587.99
PM7_Electron_Affinity_ev	0.143
PM7_Ionization_Energy_ev	8.82
PM7_Energy_Gap_ev	8.677
PM7_Global_Hardness_ev	4.3385
PM7_Global_Softness_ev	0.23049441051054512
PM7_Chemical_Potential_ev	-4.4815
PM7_Electronigativity_ev	4.4815
PM7_Back_Donation_Energy_ev	-1.084625
PM7_Electrophilicity_ev	2.314606690100265
OPENEYE_Name	(4~{S})-4-amino-5-[[(1~{S})-1-[[2-[[(1~{S})-1-carboxy-3-methylsulfanyl-propyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)N)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)N)CCCNC(=N)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/h20,22-25,27,31H,21H2
InChI_3D	1S/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)/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:7,11,12,10,9,13,14,15,8,17,16,18,1,4,3,2,5,6,21,19,20,25,22,24,23,26,31,29,28,27,32,30,33/rA:66cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4;s9;;s11;;s11;s13;s2s12;s3s10;s5s13;w6;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;s31;s32;/rC:;-2,-1.7321,0;-1.634,-4.0981,0;1.8301,-6.0981,0;-.866,2.2321,0;-5.9641,.4019,0;2,5.1962,0;-.5,-.866,0;.9641,-5.5981,0;.0981,-5.0981,0;-4.2321,-1.5981,0;-3.366,-2.0981,0;.5,2.5981,0;-5.0981,-1.0981,0;1,3.4641,0;-2.5,-2.5981,0;-.7679,-4.5981,0;0,1.7321,0;-5.0981,.9019,0;-6.8301,.9019,0;-1.268,-5.4641,0;-1,-1.7321,0;-1.634,-3.0981,0;-.5,.866,0;-5.9641,-.5981,0;1,0,0;-2.5,-.866,0;-2.5,-4.5981,0;2.6962,-5.5981,0;-.866,3.2321,0;1.8301,-7.0981,0;-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;-.933,-.616,0;-.067,-1.116,0;1.2141,-5.1651,0;.7141,-6.0311,0;.3481,-4.6651,0;-.1519,-5.5311,0;-3.9821,-1.1651,0;-4.4821,-2.0311,0;-3.616,-2.5311,0;-3.116,-1.6651,0;.933,2.3481,0;.067,2.8481,0;-4.8481,-.6651,0;-5.3481,-1.5311,0;.567,3.7141,0;1.433,3.2141,0;-2.75,-3.0311,0;-.5179,-4.1651,0;.433,1.4821,0;-4.6651,.6519,0;-6.8301,1.4019,0;-7.2631,.6519,0;-1.768,-5.4641,0;-1.018,-5.8971,0;-.75,-2.1651,0;-1.201,-2.8481,0;-1,.866,0;-6.3971,-.8481,0;2.2631,-7.3481,0;-2.1651,1.9821,0;
Duplicates	ChEBI191942_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191942_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191942_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191942_s0_p0.sdf