CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180798_s0_p7 (96585)

Formula C₂₂H₂₈N₃O₁₂S

MW 558.54

InChIKey HMXBQEPJKPTEIO-TYKSQHBPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -3.87

logP -1.2907

PSA 259.96

MR 130.604

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -478.07424

PM7_Total_Energy_ev -7359.90476

PM7_Electronic_Energy_ev -71237.06597

PM7_Dipole_Debye 12.27472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.966

PM7_LUMO_Energy_ev 0.92

PM7_COSMO_Area_square_ang 450.44

PM7_COSMO_Volue_cubic_ang 624.28

PM7_Electron_Affinity_ev -0.92

PM7_Ionization_Energy_ev 5.966

PM7_Energy_Gap_ev 6.886

PM7_Global_Hardness_ev 3.443

PM7_Global_Softness_ev 0.2904443799012489

PM7_Chemical_Potential_ev -2.523

PM7_Electronigativity_ev 2.523

PM7_Back_Donation_Energy_ev -0.86075

PM7_Electrophilicity_ev 0.9244160615742085

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

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

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

InChI 1/C22H29N3O12S/c1-34-17-10(5-14-18(19(17)35-2)37-9-36-14)20(13(27)7-26)38-8-12(21(31)24-6-16(29)30)25-15(28)4-3-11(23)22(32)33/h5,7,11-13,20,27H,3-4,6,8-9,23H2,1-2H3,(H,24,31)(H,25,28)(H,29,30)(H,32,33)/p-1/fC22H28N3O12S/h23-25H/q-1

InChI_3D 1S/C22H29N3O12S/c1-34-17-10(5-14-18(19(17)35-2)37-9-36-14)20(13(27)7-26)38-8-12(21(31)24-6-16(29)30)25-15(28)4-3-11(23)22(32)33/h5,7,11-13,20,27H,3-4,6,8-9,23H2,1-2H3,(H,24,31)(H,25,28)(H,29,30)(H,32,33)/p+1/t11-,12-,13+,20+/m1/s1

AuxInfo 1/1/N:13,14,17,15,1,16,7,18,12,2,22,21,20,3,8,10,5,4,6,19,9,11,23,24,25,26,35,27,29,33,28,30,34,36,37,31,32,38/E:(29,30)(32,33)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOO-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;;;;;;s8;s10;s15;;s2;s7s19;s9s18;s11s17;s22;s9s16;s8s21;d7;d8;d9;d10;d11;s3s12;s4s12;s10;s11;s20;s5s13;s6s14;s18s19;s1;s7;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s25;s35;s23;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-2.6024,1.4924,0;2.1224,3.9703,0;-.2425,3.5974,0;-1.9804,5.5923,0;2.7474,7.0702,0;3.2858,-.5036,0;-.8639,-2.507,0;1.7328,-3.7542,0;2.6199,4.8378,0;-1.1129,5.0949,0;3.1174,5.7052,0;.1275,2.2324,0;-.8675,.4975,0;-1.735,.995,0;.625,3.0999,0;3.6149,6.5727,0;4.1123,7.4402,0;-.2454,4.5974,0;1.1224,3.9674,0;-3.467,.9899,0;2.6249,3.1057,0;-1.1071,3.0949,0;-2.845,5.0898,0;1.8828,6.5677,0;2.6938,.311,0;2.6938,-1.3184,0;-1.9833,6.5923,0;2.7445,8.0702,0;-2.2324,.1275,0;-.8653,-1.507,0;.867,-3.2537,0;-.37,1.365,0;.868,1.0079,0;-2.6039,1.9924,0;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;3.0536,4.589,0;2.1862,5.0865,0;-1.3616,4.6611,0;-.8642,5.5286,0;3.5511,5.4565,0;2.6836,5.954,0;-.3063,2.4812,0;.5612,1.9837,0;-1.1162,.0637,0;-1.4862,1.4287,0;1.0587,2.8512,0;4.0486,6.324,0;4.5461,7.1915,0;3.6786,7.6889,0;.1869,4.8486,0;.8712,4.3997,0;-2.7324,.126,0;4.3611,7.8739,0;

Duplicates ChEBI180798_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180798_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180798_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180798_s0_p7.sdf

Formula	C₂₂H₂₈N₃O₁₂S
MW	558.54
InChIKey	HMXBQEPJKPTEIO-TYKSQHBPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-3.87
logP	-1.2907
PSA	259.96
MR	130.604
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-478.07424
PM7_Total_Energy_ev	-7359.90476
PM7_Electronic_Energy_ev	-71237.06597
PM7_Dipole_Debye	12.27472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.966
PM7_LUMO_Energy_ev	0.92
PM7_COSMO_Area_square_ang	450.44
PM7_COSMO_Volue_cubic_ang	624.28
PM7_Electron_Affinity_ev	-0.92
PM7_Ionization_Energy_ev	5.966
PM7_Energy_Gap_ev	6.886
PM7_Global_Hardness_ev	3.443
PM7_Global_Softness_ev	0.2904443799012489
PM7_Chemical_Potential_ev	-2.523
PM7_Electronigativity_ev	2.523
PM7_Back_Donation_Energy_ev	-0.86075
PM7_Electrophilicity_ev	0.9244160615742085
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S},2~{S})-1-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-hydroxy-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1c(c(c(c2c1OCO2)OC)OC)C(C(C=O)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C[C@@H]([C@H](c1cc2OCOc2c(c1OC)OC)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])O
InChI	1/C22H29N3O12S/c1-34-17-10(5-14-18(19(17)35-2)37-9-36-14)20(13(27)7-26)38-8-12(21(31)24-6-16(29)30)25-15(28)4-3-11(23)22(32)33/h5,7,11-13,20,27H,3-4,6,8-9,23H2,1-2H3,(H,24,31)(H,25,28)(H,29,30)(H,32,33)/p-1/fC22H28N3O12S/h23-25H/q-1
InChI_3D	1S/C22H29N3O12S/c1-34-17-10(5-14-18(19(17)35-2)37-9-36-14)20(13(27)7-26)38-8-12(21(31)24-6-16(29)30)25-15(28)4-3-11(23)22(32)33/h5,7,11-13,20,27H,3-4,6,8-9,23H2,1-2H3,(H,24,31)(H,25,28)(H,29,30)(H,32,33)/p+1/t11-,12-,13+,20+/m1/s1
AuxInfo	1/1/N:13,14,17,15,1,16,7,18,12,2,22,21,20,3,8,10,5,4,6,19,9,11,23,24,25,26,35,27,29,33,28,30,34,36,37,31,32,38/E:(29,30)(32,33)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOO-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;;;;;;s8;s10;s15;;s2;s7s19;s9s18;s11s17;s22;s9s16;s8s21;d7;d8;d9;d10;d11;s3s12;s4s12;s10;s11;s20;s5s13;s6s14;s18s19;s1;s7;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s25;s35;s23;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-2.6024,1.4924,0;2.1224,3.9703,0;-.2425,3.5974,0;-1.9804,5.5923,0;2.7474,7.0702,0;3.2858,-.5036,0;-.8639,-2.507,0;1.7328,-3.7542,0;2.6199,4.8378,0;-1.1129,5.0949,0;3.1174,5.7052,0;.1275,2.2324,0;-.8675,.4975,0;-1.735,.995,0;.625,3.0999,0;3.6149,6.5727,0;4.1123,7.4402,0;-.2454,4.5974,0;1.1224,3.9674,0;-3.467,.9899,0;2.6249,3.1057,0;-1.1071,3.0949,0;-2.845,5.0898,0;1.8828,6.5677,0;2.6938,.311,0;2.6938,-1.3184,0;-1.9833,6.5923,0;2.7445,8.0702,0;-2.2324,.1275,0;-.8653,-1.507,0;.867,-3.2537,0;-.37,1.365,0;.868,1.0079,0;-2.6039,1.9924,0;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;3.0536,4.589,0;2.1862,5.0865,0;-1.3616,4.6611,0;-.8642,5.5286,0;3.5511,5.4565,0;2.6836,5.954,0;-.3063,2.4812,0;.5612,1.9837,0;-1.1162,.0637,0;-1.4862,1.4287,0;1.0587,2.8512,0;4.0486,6.324,0;4.5461,7.1915,0;3.6786,7.6889,0;.1869,4.8486,0;.8712,4.3997,0;-2.7324,.126,0;4.3611,7.8739,0;
Duplicates	ChEBI180798_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180798_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180798_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180798_s0_p7.sdf