CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183115_s0_p7 (97972)

Formula C₁₈H₃₁N₇O₈S

MW 505.55

InChIKey DMRUJUFCPVHHKP-WXXBVITRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 15

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -7.62

logP -1.8211

PSA 306.81

MR 119.695

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.0594

PM7_Total_Energy_ev -6474.17956

PM7_Electronic_Energy_ev -61778.74225

PM7_Dipole_Debye 19.11258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.275

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 444.66

PM7_COSMO_Volue_cubic_ang 581.49

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 8.275

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -4.563

PM7_Electronigativity_ev 4.563

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 2.8045486260775863

OPENEYE_Name (2~{S})-5-amino-2-[[(2~{S})-4-amino-2-[[(2~{R})-2-[[(2~{S})-4-amino-2-azaniumyl-4-oxo-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoate

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

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

InChI 1/C18H31N7O8S/c1-34-5-4-9(23-15(29)8(19)6-13(21)27)16(30)25-11(7-14(22)28)17(31)24-10(18(32)33)2-3-12(20)26/h8-11H,2-7,19H2,1H3,(H2,20,26)(H2,21,27)(H2,22,28)(H,23,29)(H,24,31)(H,25,30)(H,32,33)/f/h19,23-25H,20-22H2

InChI_3D 1S/C18H31N7O8S/c1-34-5-4-9(23-15(29)8(19)6-13(21)27)16(30)25-11(7-14(22)28)17(31)24-10(18(32)33)2-3-12(20)26/h8-11H,2-7,19H2,1H3,(H2,20,26)(H2,21,27)(H2,22,28)(H,23,29)(H,24,31)(H,25,30)(H,32,33)/p+1/t8-,9+,10-,11-/m0/s1

AuxInfo 1/1/N:8,12,9,13,14,10,11,15,16,18,17,1,2,3,4,5,6,7,22,19,20,21,23,25,24,26,27,28,29,30,31,32,33,34/E:(32,33)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s9;;s13;s4s10;s5s13;s6s11;s7s12;s1;s2;s3;s15;s4s16;s5s17;s6s18;d1;d2;d3;d4;d5;d6;d7;s7;s8s14;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s22;/rC:;4.3301,-4.9641,0;-3,-6.9282,0;2.0981,-4.8301,0;-.2679,-5.1962,0;-1.5,-4.3301,0;-2.366,-2.0981,0;-1.4019,-9.1603,0;-.5,-.866,0;3.4641,-4.4641,0;-2.5,-6.0622,0;-1,-1.7321,0;.0981,-6.5622,0;-.4019,-7.4282,0;2.5981,-3.9641,0;.5981,-5.6962,0;-2,-5.1962,0;-1.5,-2.5981,0;-.5,.866,0;4.3301,-5.9641,0;-4,-6.9282,0;1.7321,-3.4641,0;1.0981,-4.8301,0;-1.134,-5.6962,0;-2,-3.4641,0;1,0,0;5.1962,-4.4641,0;-2.5,-7.7942,0;2.5981,-5.6962,0;-.2679,-4.1962,0;-.5,-4.3301,0;-2.366,-1.0981,0;-3.2321,-2.5981,0;-.9019,-8.2942,0;-.9689,-9.4103,0;-1.8349,-8.9103,0;-1.6519,-9.5933,0;-.067,-1.116,0;-.933,-.616,0;3.2141,-4.8971,0;3.7141,-4.0311,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.3349,-6.3122,0;.5311,-6.8122,0;.0311,-7.6782,0;-.8349,-7.1782,0;2.8481,-3.5311,0;1.0311,-5.9462,0;-2.433,-4.9462,0;-1.067,-2.8481,0;-.25,1.299,0;-1,.866,0;3.8971,-6.2141,0;4.7631,-6.2141,0;-4.25,-6.4952,0;-4.25,-7.3612,0;1.9821,-3.0311,0;1.4821,-3.8971,0;.8481,-4.3971,0;-1.134,-6.1962,0;-2.5,-3.4641,0;1.299,-3.2141,0;

Duplicates ChEBI183115_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183115_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183115_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183115_s0_p7.sdf

Formula	C₁₈H₃₁N₇O₈S
MW	505.55
InChIKey	DMRUJUFCPVHHKP-WXXBVITRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	15
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-7.62
logP	-1.8211
PSA	306.81
MR	119.695
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.0594
PM7_Total_Energy_ev	-6474.17956
PM7_Electronic_Energy_ev	-61778.74225
PM7_Dipole_Debye	19.11258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.275
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	444.66
PM7_COSMO_Volue_cubic_ang	581.49
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	8.275
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-4.563
PM7_Electronigativity_ev	4.563
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	2.8045486260775863
OPENEYE_Name	(2~{S})-5-amino-2-[[(2~{S})-4-amino-2-[[(2~{R})-2-[[(2~{S})-4-amino-2-azaniumyl-4-oxo-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC(=O)N)[NH3+])N
Canonical_SMILES	CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CC(=O)N)NC(=O)[C@H](CC(=O)N)[NH3+]
InChI	1/C18H31N7O8S/c1-34-5-4-9(23-15(29)8(19)6-13(21)27)16(30)25-11(7-14(22)28)17(31)24-10(18(32)33)2-3-12(20)26/h8-11H,2-7,19H2,1H3,(H2,20,26)(H2,21,27)(H2,22,28)(H,23,29)(H,24,31)(H,25,30)(H,32,33)/f/h19,23-25H,20-22H2
InChI_3D	1S/C18H31N7O8S/c1-34-5-4-9(23-15(29)8(19)6-13(21)27)16(30)25-11(7-14(22)28)17(31)24-10(18(32)33)2-3-12(20)26/h8-11H,2-7,19H2,1H3,(H2,20,26)(H2,21,27)(H2,22,28)(H,23,29)(H,24,31)(H,25,30)(H,32,33)/p+1/t8-,9+,10-,11-/m0/s1
AuxInfo	1/1/N:8,12,9,13,14,10,11,15,16,18,17,1,2,3,4,5,6,7,22,19,20,21,23,25,24,26,27,28,29,30,31,32,33,34/E:(32,33)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s9;;s13;s4s10;s5s13;s6s11;s7s12;s1;s2;s3;s15;s4s16;s5s17;s6s18;d1;d2;d3;d4;d5;d6;d7;s7;s8s14;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s22;/rC:;4.3301,-4.9641,0;-3,-6.9282,0;2.0981,-4.8301,0;-.2679,-5.1962,0;-1.5,-4.3301,0;-2.366,-2.0981,0;-1.4019,-9.1603,0;-.5,-.866,0;3.4641,-4.4641,0;-2.5,-6.0622,0;-1,-1.7321,0;.0981,-6.5622,0;-.4019,-7.4282,0;2.5981,-3.9641,0;.5981,-5.6962,0;-2,-5.1962,0;-1.5,-2.5981,0;-.5,.866,0;4.3301,-5.9641,0;-4,-6.9282,0;1.7321,-3.4641,0;1.0981,-4.8301,0;-1.134,-5.6962,0;-2,-3.4641,0;1,0,0;5.1962,-4.4641,0;-2.5,-7.7942,0;2.5981,-5.6962,0;-.2679,-4.1962,0;-.5,-4.3301,0;-2.366,-1.0981,0;-3.2321,-2.5981,0;-.9019,-8.2942,0;-.9689,-9.4103,0;-1.8349,-8.9103,0;-1.6519,-9.5933,0;-.067,-1.116,0;-.933,-.616,0;3.2141,-4.8971,0;3.7141,-4.0311,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.3349,-6.3122,0;.5311,-6.8122,0;.0311,-7.6782,0;-.8349,-7.1782,0;2.8481,-3.5311,0;1.0311,-5.9462,0;-2.433,-4.9462,0;-1.067,-2.8481,0;-.25,1.299,0;-1,.866,0;3.8971,-6.2141,0;4.7631,-6.2141,0;-4.25,-6.4952,0;-4.25,-7.3612,0;1.9821,-3.0311,0;1.4821,-3.8971,0;.8481,-4.3971,0;-1.134,-6.1962,0;-2.5,-3.4641,0;1.299,-3.2141,0;
Duplicates	ChEBI183115_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183115_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183115_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183115_s0_p7.sdf