CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187608_s0_p7 (102020)

Formula C₂₂H₃₀N₃O₁₂S

MW 560.55

InChIKey PNTIIBAMLNEWME-JLEAXQKYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -4.02

logP -1.4973

PSA 263.12

MR 131.566

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -502.23457

PM7_Total_Energy_ev -7387.52293

PM7_Electronic_Energy_ev -72575.33892

PM7_Dipole_Debye 8.38343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.017

PM7_LUMO_Energy_ev 1.467

PM7_COSMO_Area_square_ang 453.69

PM7_COSMO_Volue_cubic_ang 641.84

PM7_Electron_Affinity_ev -1.467

PM7_Ionization_Energy_ev 6.017

PM7_Energy_Gap_ev 7.484

PM7_Global_Hardness_ev 3.742

PM7_Global_Softness_ev 0.2672367717797969

PM7_Chemical_Potential_ev -2.275

PM7_Electronigativity_ev 2.275

PM7_Back_Donation_Energy_ev -0.9355

PM7_Electrophilicity_ev 0.6915586584714056

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{S})-2-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-hydroxy-1-(hydroxymethyl)ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1c(c(c(c2c1OCO2)OC)OC)C(C(CO)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O

Canonical_SMILES OC[C@H]([C@H](c1cc2OCOc2c(c1OC)OC)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+]

InChI 1/C22H31N3O12S/c1-34-18-10(5-13-19(20(18)35-2)37-9-36-13)17(30)14(7-26)38-8-12(21(31)24-6-16(28)29)25-15(27)4-3-11(23)22(32)33/h5,11-12,14,17,26,30H,3-4,6-9,23H2,1-2H3,(H,24,31)(H,25,27)(H,28,29)(H,32,33)/p-1/fC22H30N3O12S/h23-25H/q-1

InChI_3D 1S/C22H31N3O12S/c1-34-18-10(5-13-19(20(18)35-2)37-9-36-13)17(30)14(7-26)38-8-12(21(31)24-6-16(28)29)25-15(27)4-3-11(23)22(32)33/h5,11-12,14,17,26,30H,3-4,6-9,23H2,1-2H3,(H,24,31)(H,25,27)(H,28,29)(H,32,33)/p+1/t11-,12-,14-,17+/m1/s1

AuxInfo 1/1/N:12,13,16,14,1,15,17,18,11,2,21,20,3,22,7,9,19,5,4,6,8,10,23,24,25,34,26,28,32,35,27,29,33,36,37,30,31,38/E:(28,29)(32,33)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;;;;;s7;s9;s14;;;s2;s8s18;s10s16;s17s19;s21;s8s15;s7s20;d7;d8;d9;d10;s3s11;s4s11;s9;s10;s17;s19;s5s12;s6s13;s18s22;s1;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s25;s34;s35;s23;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-1.9746,3.5923,0;.625,3.0999,0;3.2245,2.6075,0;-5.0745,4.2173,0;3.2858,-.5036,0;-.8639,-2.507,0;1.7328,-3.7542,0;-2.842,4.0898,0;2.357,3.1049,0;-3.7095,4.5873,0;-2.6024,1.4924,0;-.74,2.7299,0;-.8675,.4975,0;-.2425,3.5974,0;-4.577,5.0848,0;-1.735,.995,0;-5.4445,5.5823,0;1.4895,3.6024,0;-1.11,4.0949,0;-1.9717,2.5923,0;.6279,2.0999,0;3.2274,1.6075,0;-4.572,3.3527,0;2.6938,.311,0;2.6938,-1.3184,0;4.089,3.11,0;-6.0745,4.2144,0;-3.4699,1.9899,0;-1.365,-.37,0;-.8653,-1.507,0;.867,-3.2537,0;-1.2375,1.8624,0;.868,1.0079,0;3.6573,-.169,0;3.6574,-.8382,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;-2.5933,4.5236,0;-3.0908,3.6561,0;2.1083,2.6712,0;2.6057,3.5387,0;-3.4608,5.021,0;-3.9583,4.1536,0;-2.8512,1.0587,0;-2.3537,1.9262,0;-.3063,2.4812,0;-1.1737,2.9786,0;-.6187,.9312,0;.0062,4.0311,0;-4.3283,5.5185,0;-1.9837,.5612,0;-5.1957,6.016,0;-5.6932,5.1485,0;1.4881,4.1024,0;-1.1115,4.5949,0;-3.9022,1.7386,0;-1.865,-.3715,0;-5.8782,5.831,0;

Duplicates ChEBI187608_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187608_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187608_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187608_s0_p7.sdf

Formula	C₂₂H₃₀N₃O₁₂S
MW	560.55
InChIKey	PNTIIBAMLNEWME-JLEAXQKYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-4.02
logP	-1.4973
PSA	263.12
MR	131.566
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-502.23457
PM7_Total_Energy_ev	-7387.52293
PM7_Electronic_Energy_ev	-72575.33892
PM7_Dipole_Debye	8.38343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.017
PM7_LUMO_Energy_ev	1.467
PM7_COSMO_Area_square_ang	453.69
PM7_COSMO_Volue_cubic_ang	641.84
PM7_Electron_Affinity_ev	-1.467
PM7_Ionization_Energy_ev	6.017
PM7_Energy_Gap_ev	7.484
PM7_Global_Hardness_ev	3.742
PM7_Global_Softness_ev	0.2672367717797969
PM7_Chemical_Potential_ev	-2.275
PM7_Electronigativity_ev	2.275
PM7_Back_Donation_Energy_ev	-0.9355
PM7_Electrophilicity_ev	0.6915586584714056
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{S})-2-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-hydroxy-1-(hydroxymethyl)ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1c(c(c(c2c1OCO2)OC)OC)C(C(CO)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	OC[C@H]([C@H](c1cc2OCOc2c(c1OC)OC)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+]
InChI	1/C22H31N3O12S/c1-34-18-10(5-13-19(20(18)35-2)37-9-36-13)17(30)14(7-26)38-8-12(21(31)24-6-16(28)29)25-15(27)4-3-11(23)22(32)33/h5,11-12,14,17,26,30H,3-4,6-9,23H2,1-2H3,(H,24,31)(H,25,27)(H,28,29)(H,32,33)/p-1/fC22H30N3O12S/h23-25H/q-1
InChI_3D	1S/C22H31N3O12S/c1-34-18-10(5-13-19(20(18)35-2)37-9-36-13)17(30)14(7-26)38-8-12(21(31)24-6-16(28)29)25-15(27)4-3-11(23)22(32)33/h5,11-12,14,17,26,30H,3-4,6-9,23H2,1-2H3,(H,24,31)(H,25,27)(H,28,29)(H,32,33)/p+1/t11-,12-,14-,17+/m1/s1
AuxInfo	1/1/N:12,13,16,14,1,15,17,18,11,2,21,20,3,22,7,9,19,5,4,6,8,10,23,24,25,34,26,28,32,35,27,29,33,36,37,30,31,38/E:(28,29)(32,33)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;;;;;s7;s9;s14;;;s2;s8s18;s10s16;s17s19;s21;s8s15;s7s20;d7;d8;d9;d10;s3s11;s4s11;s9;s10;s17;s19;s5s12;s6s13;s18s22;s1;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s25;s34;s35;s23;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-1.9746,3.5923,0;.625,3.0999,0;3.2245,2.6075,0;-5.0745,4.2173,0;3.2858,-.5036,0;-.8639,-2.507,0;1.7328,-3.7542,0;-2.842,4.0898,0;2.357,3.1049,0;-3.7095,4.5873,0;-2.6024,1.4924,0;-.74,2.7299,0;-.8675,.4975,0;-.2425,3.5974,0;-4.577,5.0848,0;-1.735,.995,0;-5.4445,5.5823,0;1.4895,3.6024,0;-1.11,4.0949,0;-1.9717,2.5923,0;.6279,2.0999,0;3.2274,1.6075,0;-4.572,3.3527,0;2.6938,.311,0;2.6938,-1.3184,0;4.089,3.11,0;-6.0745,4.2144,0;-3.4699,1.9899,0;-1.365,-.37,0;-.8653,-1.507,0;.867,-3.2537,0;-1.2375,1.8624,0;.868,1.0079,0;3.6573,-.169,0;3.6574,-.8382,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;-2.5933,4.5236,0;-3.0908,3.6561,0;2.1083,2.6712,0;2.6057,3.5387,0;-3.4608,5.021,0;-3.9583,4.1536,0;-2.8512,1.0587,0;-2.3537,1.9262,0;-.3063,2.4812,0;-1.1737,2.9786,0;-.6187,.9312,0;.0062,4.0311,0;-4.3283,5.5185,0;-1.9837,.5612,0;-5.1957,6.016,0;-5.6932,5.1485,0;1.4881,4.1024,0;-1.1115,4.5949,0;-3.9022,1.7386,0;-1.865,-.3715,0;-5.8782,5.831,0;
Duplicates	ChEBI187608_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187608_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187608_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187608_s0_p7.sdf