CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185373_s0_p7 (100005)

Formula C₂₄H₃₃N₃O₁₂S

MW 587.6

InChIKey RZQHGPRGZNSTOU-OXYQUKPKNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 76

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 15

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -4.49

logP -0.9086

PSA 292.96

MR 143.092

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -592.00158

PM7_Total_Energy_ev -7677.33029

PM7_Electronic_Energy_ev -77234.80648

PM7_Dipole_Debye 21.33431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.032

PM7_LUMO_Energy_ev 4.004

PM7_COSMO_Area_square_ang 491.08

PM7_COSMO_Volue_cubic_ang 669.48

PM7_Electron_Affinity_ev -4.004

PM7_Ionization_Energy_ev 4.032

PM7_Energy_Gap_ev 8.036

PM7_Global_Hardness_ev 4.018

PM7_Global_Softness_ev 0.24888003982080636

PM7_Chemical_Potential_ev -0.014

PM7_Electronigativity_ev 0.014

PM7_Back_Donation_Energy_ev -1.0045

PM7_Electrophilicity_ev 0.00002439024390243902

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(2~{S})-3-[3-(carboxylatomethyl)-4,6-dihydroxy-2-methoxy-phenyl]-2-hydroxy-1,1-dimethyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1c(c(c(c(c1O)CC(C(C)(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)OC)CC(=O)[O-])O

Canonical_SMILES COc1c(C[C@@H](C(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])(C)C)O)c(O)cc(c1CC(=O)O)O

InChI 1/C24H35N3O12S/c1-24(2,17(30)6-11-15(28)8-16(29)12(7-19(32)33)21(11)39-3)40-10-14(22(36)26-9-20(34)35)27-18(31)5-4-13(25)23(37)38/h8,13-14,17,28-30H,4-7,9-10,25H2,1-3H3,(H,26,36)(H,27,31)(H,32,33)(H,34,35)(H,37,38)/p-2/fC24H33N3O12S/h25-27H/q-2

InChI_3D 1S/C24H35N3O12S/c1-24(2,17(30)6-11-15(28)8-16(29)12(7-19(32)33)21(11)39-3)40-10-14(22(36)26-9-20(34)35)27-18(31)5-4-13(25)23(37)38/h8,13-14,17,28-30H,4-7,9-10,25H2,1-3H3,(H,26,36)(H,27,31)(H,32,33)(H,34,35)(H,37,38)/p+1/t13-,14-,17+/m1/s1

AuxInfo 1/1/N:12,13,14,19,17,16,15,1,18,20,3,2,22,21,5,4,23,7,9,10,6,8,11,24,25,26,27,34,33,38,28,30,35,31,36,29,32,37,39,40/E:(1,2)(32,33)(34,35)(37,38)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOO-O-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;;;;;s2s9;s3;s7;s10;s17;;s8s20;s11s19;s16;s12s13s23;s22;s8s18;s7s21;d7;d8;d9;d10;d11;s4;s5;s9;s10;s11;s23;s6s14;s20s24;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s26;s27;s33;s34;s38;s25;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;4.0919,-1.1049,0;5.8298,.89,0;-3.2531,2.8707,0;8.4294,1.3823,0;1.9868,-3.4647,0;2.9725,3.8625,0;4.3375,3.4925,0;-.866,3.5104,0;-2.3856,2.3732,0;1.735,2.0001,0;3.2244,-1.6023,0;7.5619,.8849,0;2.3569,-2.0998,0;4.4649,1.26,0;4.9623,.3925,0;1.4894,-2.5972,0;2.6025,2.4976,0;3.47,2.995,0;.6219,-3.0947,0;6.6944,.3874,0;4.0948,-.1049,0;4.9564,-1.6075,0;5.8328,1.89,0;-3.2561,3.8707,0;8.4323,2.3823,0;1.4843,-4.3293,0;-1.7328,-.0038,0;1.7328,-.0038,0;-4.1177,2.3681,0;9.2939,.8798,0;2.9868,-3.4677,0;2.1051,3.3651,0;0,3.0104,0;3.9674,2.1275,0;0,-.5,0;3.4063,4.1112,0;2.5388,3.6138,0;2.7238,4.2963,0;4.5862,3.0587,0;4.0888,3.9262,0;4.7712,3.7412,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.6343,1.9395,0;-2.1369,2.807,0;1.4863,2.4339,0;1.9837,1.5664,0;3.4731,-2.0361,0;2.9757,-1.1686,0;7.3131,1.3186,0;7.8106,.4511,0;2.6056,-2.5335,0;2.1082,-1.666,0;4.0311,1.0113,0;4.8986,1.5088,0;5.211,-.0412,0;1.2407,-2.1635,0;2.8512,2.0638,0;.8706,-3.5284,0;.3732,-2.6609,0;6.6929,-.1126,0;3.6625,.1464,0;-1.7321,-.5038,0;2.1662,.2456,0;1.6051,3.3666,0;.1881,-3.3434,0;

Duplicates ChEBI185373_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185373_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185373_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185373_s0_p7.sdf

Formula	C₂₄H₃₃N₃O₁₂S
MW	587.6
InChIKey	RZQHGPRGZNSTOU-OXYQUKPKNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	76
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	15
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-4.49
logP	-0.9086
PSA	292.96
MR	143.092
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-592.00158
PM7_Total_Energy_ev	-7677.33029
PM7_Electronic_Energy_ev	-77234.80648
PM7_Dipole_Debye	21.33431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.032
PM7_LUMO_Energy_ev	4.004
PM7_COSMO_Area_square_ang	491.08
PM7_COSMO_Volue_cubic_ang	669.48
PM7_Electron_Affinity_ev	-4.004
PM7_Ionization_Energy_ev	4.032
PM7_Energy_Gap_ev	8.036
PM7_Global_Hardness_ev	4.018
PM7_Global_Softness_ev	0.24888003982080636
PM7_Chemical_Potential_ev	-0.014
PM7_Electronigativity_ev	0.014
PM7_Back_Donation_Energy_ev	-1.0045
PM7_Electrophilicity_ev	0.00002439024390243902
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(2~{S})-3-[3-(carboxylatomethyl)-4,6-dihydroxy-2-methoxy-phenyl]-2-hydroxy-1,1-dimethyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1c(c(c(c(c1O)CC(C(C)(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)OC)CC(=O)[O-])O
Canonical_SMILES	COc1c(C[C@@H](C(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])(C)C)O)c(O)cc(c1CC(=O)O)O
InChI	1/C24H35N3O12S/c1-24(2,17(30)6-11-15(28)8-16(29)12(7-19(32)33)21(11)39-3)40-10-14(22(36)26-9-20(34)35)27-18(31)5-4-13(25)23(37)38/h8,13-14,17,28-30H,4-7,9-10,25H2,1-3H3,(H,26,36)(H,27,31)(H,32,33)(H,34,35)(H,37,38)/p-2/fC24H33N3O12S/h25-27H/q-2
InChI_3D	1S/C24H35N3O12S/c1-24(2,17(30)6-11-15(28)8-16(29)12(7-19(32)33)21(11)39-3)40-10-14(22(36)26-9-20(34)35)27-18(31)5-4-13(25)23(37)38/h8,13-14,17,28-30H,4-7,9-10,25H2,1-3H3,(H,26,36)(H,27,31)(H,32,33)(H,34,35)(H,37,38)/p+1/t13-,14-,17+/m1/s1
AuxInfo	1/1/N:12,13,14,19,17,16,15,1,18,20,3,2,22,21,5,4,23,7,9,10,6,8,11,24,25,26,27,34,33,38,28,30,35,31,36,29,32,37,39,40/E:(1,2)(32,33)(34,35)(37,38)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOO-O-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;;;;;s2s9;s3;s7;s10;s17;;s8s20;s11s19;s16;s12s13s23;s22;s8s18;s7s21;d7;d8;d9;d10;d11;s4;s5;s9;s10;s11;s23;s6s14;s20s24;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s26;s27;s33;s34;s38;s25;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;4.0919,-1.1049,0;5.8298,.89,0;-3.2531,2.8707,0;8.4294,1.3823,0;1.9868,-3.4647,0;2.9725,3.8625,0;4.3375,3.4925,0;-.866,3.5104,0;-2.3856,2.3732,0;1.735,2.0001,0;3.2244,-1.6023,0;7.5619,.8849,0;2.3569,-2.0998,0;4.4649,1.26,0;4.9623,.3925,0;1.4894,-2.5972,0;2.6025,2.4976,0;3.47,2.995,0;.6219,-3.0947,0;6.6944,.3874,0;4.0948,-.1049,0;4.9564,-1.6075,0;5.8328,1.89,0;-3.2561,3.8707,0;8.4323,2.3823,0;1.4843,-4.3293,0;-1.7328,-.0038,0;1.7328,-.0038,0;-4.1177,2.3681,0;9.2939,.8798,0;2.9868,-3.4677,0;2.1051,3.3651,0;0,3.0104,0;3.9674,2.1275,0;0,-.5,0;3.4063,4.1112,0;2.5388,3.6138,0;2.7238,4.2963,0;4.5862,3.0587,0;4.0888,3.9262,0;4.7712,3.7412,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.6343,1.9395,0;-2.1369,2.807,0;1.4863,2.4339,0;1.9837,1.5664,0;3.4731,-2.0361,0;2.9757,-1.1686,0;7.3131,1.3186,0;7.8106,.4511,0;2.6056,-2.5335,0;2.1082,-1.666,0;4.0311,1.0113,0;4.8986,1.5088,0;5.211,-.0412,0;1.2407,-2.1635,0;2.8512,2.0638,0;.8706,-3.5284,0;.3732,-2.6609,0;6.6929,-.1126,0;3.6625,.1464,0;-1.7321,-.5038,0;2.1662,.2456,0;1.6051,3.3666,0;.1881,-3.3434,0;
Duplicates	ChEBI185373_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185373_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185373_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185373_s0_p7.sdf