CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185537_s0_p7 (100161)

Formula C₃₀H₃₈N₃O₁₃S

MW 680.7

InChIKey SFIKZZCPVYVTQP-PCDLVGNHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 87

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 88

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 16

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -4.22

logP 0.3009

PSA 313.19

MR 170.274

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -586.25884

PM7_Total_Energy_ev -8775.59069

PM7_Electronic_Energy_ev -95725.09779

PM7_Dipole_Debye 43.83852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.31

PM7_LUMO_Energy_ev -0.059

PM7_COSMO_Area_square_ang 570.91

PM7_COSMO_Volue_cubic_ang 778.99

PM7_Electron_Affinity_ev 0.059

PM7_Ionization_Energy_ev 5.31

PM7_Energy_Gap_ev 5.251

PM7_Global_Hardness_ev 2.6255

PM7_Global_Softness_ev 0.38087983241287376

PM7_Chemical_Potential_ev -2.6845

PM7_Electronigativity_ev 2.6845

PM7_Back_Donation_Energy_ev -0.656375

PM7_Electrophilicity_ev 1.3724129213483145

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

SMILES c1cc(cc(c1C(=O)Cc2c(cc(c(c2OC)CC(C(C)(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)O)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)c1ccc(cc1O)O)O

InChI 1/C30H39N3O13S/c1-30(2,47-13-19(28(43)32-12-26(41)42)33-25(40)7-6-18(31)29(44)45)24(39)10-17-23(38)11-22(37)16(27(17)46-3)9-21(36)15-5-4-14(34)8-20(15)35/h4-5,8,11,18-19,24,34-35,37-39H,6-7,9-10,12-13,31H2,1-3H3,(H,32,43)(H,33,40)(H,41,42)(H,44,45)/p-1/fC30H38N3O13S/h31-33H/q-1

InChI_3D 1S/C30H39N3O13S/c1-30(2,47-13-19(28(43)32-12-26(41)42)33-25(40)7-6-18(31)29(44)45)24(39)10-17-23(38)11-22(37)16(27(17)46-3)9-21(36)15-5-4-14(34)8-20(15)35/h4-5,8,11,18-19,24,34-35,37-39H,6-7,9-10,12-13,31H2,1-3H3,(H,32,43)(H,33,40)(H,41,42)(H,44,45)/p+1/t18-,19-,24+/m1/s1

AuxInfo 1/1/N:18,19,20,2,1,25,23,3,21,22,4,24,26,8,5,6,7,28,27,9,13,10,11,29,14,16,12,15,17,30,31,32,33,39,40,34,41,42,45,35,37,43,36,38,44,46,47/E:(1,2)(41,42)(44,45)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s2d3;s3d5;d4s6;s4d7;d6s7;s5;;;;;;;;s6s13;s7;s14;s16;s23;;s15s26;s17s25;s22;s18s19s29;s28;s15s24;s14s27;d13;d14;d15;d16;d17;s8;s9;s10;s11;s16;s17;s29;s12s20;s26s30;s1;s2;s3;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s31;s31;s32;s33;s39;s40;s41;s42;s45;s31;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8733,5.5028,0;-.8675,1.5027,0;-1.7409,4.0001,0;-2.6084,5.5027,0;.8675,.4975,0;0,2.0104,0;-.8704,4.5027,0;-1.7379,6.0053,0;-2.6143,4.4976,0;-1.735,2.0001,0;-3.6893,11.336,0;-2.8298,9.1014,0;-.2332,8.5938,0;-6.6863,12.3449,0;-5.7046,6.1458,0;-6.0666,7.5129,0;-3.4804,2.9976,0;-1.7379,3.0001,0;-3.4729,6.0052,0;-4.6893,11.339,0;-1.0978,9.0963,0;-5.6893,11.3419,0;-4.1969,8.7394,0;-3.6944,9.604,0;-6.6893,11.3449,0;-4.3375,6.5078,0;-5.202,7.0103,0;-7.6892,11.3478,0;-1.9623,9.5989,0;-3.1918,10.4685,0;-2.5995,1.4976,0;-3.1867,12.2006,0;-2.8328,8.1014,0;-.2362,7.5938,0;-5.8188,12.8423,0;1.7328,-.0038,0;0,3.0104,0;-.0036,4.004,0;-1.7364,7.0053,0;.6343,9.0912,0;-7.5508,12.8474,0;-3.8349,7.3723,0;-3.4804,3.9976,0;-4.6995,7.8749,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-.4403,5.7528,0;-6.1369,6.3971,0;-5.2723,5.8945,0;-5.9559,5.7135,0;-5.8153,7.9452,0;-6.3179,7.0806,0;-6.4989,7.7642,0;-2.9804,2.9976,0;-3.9804,2.9976,0;-3.4804,2.4976,0;-2.2379,2.9987,0;-1.2379,3.0016,0;-3.2217,6.4375,0;-3.7242,5.573,0;-4.6878,11.839,0;-4.6907,10.839,0;-1.3491,8.6641,0;-.8465,9.5286,0;-5.6907,10.8419,0;-5.6878,11.8419,0;-4.6292,8.9907,0;-3.7647,8.4882,0;-4.1266,9.8553,0;-6.6907,10.8449,0;-4.5888,6.0755,0;-7.6907,10.8478,0;-7.6878,11.8478,0;-1.9609,10.0989,0;-2.6918,10.4671,0;2.1662,.2456,0;.433,3.2604,0;.429,4.2546,0;-2.1691,7.2559,0;-3.3349,7.3709,0;-8.1892,11.3493,0;

Duplicates ChEBI185537_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185537_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185537_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185537_s0_p7.sdf

Formula	C₃₀H₃₈N₃O₁₃S
MW	680.7
InChIKey	SFIKZZCPVYVTQP-PCDLVGNHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	87
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	88
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	16
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-4.22
logP	0.3009
PSA	313.19
MR	170.274
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-586.25884
PM7_Total_Energy_ev	-8775.59069
PM7_Electronic_Energy_ev	-95725.09779
PM7_Dipole_Debye	43.83852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.31
PM7_LUMO_Energy_ev	-0.059
PM7_COSMO_Area_square_ang	570.91
PM7_COSMO_Volue_cubic_ang	778.99
PM7_Electron_Affinity_ev	0.059
PM7_Ionization_Energy_ev	5.31
PM7_Energy_Gap_ev	5.251
PM7_Global_Hardness_ev	2.6255
PM7_Global_Softness_ev	0.38087983241287376
PM7_Chemical_Potential_ev	-2.6845
PM7_Electronigativity_ev	2.6845
PM7_Back_Donation_Energy_ev	-0.656375
PM7_Electrophilicity_ev	1.3724129213483145
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(2~{S})-3-[3-[2-(2,4-dihydroxyphenyl)-2-oxo-ethyl]-4,6-dihydroxy-2-methoxy-phenyl]-2-hydroxy-1,1-dimethyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc(cc(c1C(=O)Cc2c(cc(c(c2OC)CC(C(C)(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)O)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)c1ccc(cc1O)O)O
InChI	1/C30H39N3O13S/c1-30(2,47-13-19(28(43)32-12-26(41)42)33-25(40)7-6-18(31)29(44)45)24(39)10-17-23(38)11-22(37)16(27(17)46-3)9-21(36)15-5-4-14(34)8-20(15)35/h4-5,8,11,18-19,24,34-35,37-39H,6-7,9-10,12-13,31H2,1-3H3,(H,32,43)(H,33,40)(H,41,42)(H,44,45)/p-1/fC30H38N3O13S/h31-33H/q-1
InChI_3D	1S/C30H39N3O13S/c1-30(2,47-13-19(28(43)32-12-26(41)42)33-25(40)7-6-18(31)29(44)45)24(39)10-17-23(38)11-22(37)16(27(17)46-3)9-21(36)15-5-4-14(34)8-20(15)35/h4-5,8,11,18-19,24,34-35,37-39H,6-7,9-10,12-13,31H2,1-3H3,(H,32,43)(H,33,40)(H,41,42)(H,44,45)/p+1/t18-,19-,24+/m1/s1
AuxInfo	1/1/N:18,19,20,2,1,25,23,3,21,22,4,24,26,8,5,6,7,28,27,9,13,10,11,29,14,16,12,15,17,30,31,32,33,39,40,34,41,42,45,35,37,43,36,38,44,46,47/E:(1,2)(41,42)(44,45)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s2d3;s3d5;d4s6;s4d7;d6s7;s5;;;;;;;;s6s13;s7;s14;s16;s23;;s15s26;s17s25;s22;s18s19s29;s28;s15s24;s14s27;d13;d14;d15;d16;d17;s8;s9;s10;s11;s16;s17;s29;s12s20;s26s30;s1;s2;s3;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s31;s31;s32;s33;s39;s40;s41;s42;s45;s31;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8733,5.5028,0;-.8675,1.5027,0;-1.7409,4.0001,0;-2.6084,5.5027,0;.8675,.4975,0;0,2.0104,0;-.8704,4.5027,0;-1.7379,6.0053,0;-2.6143,4.4976,0;-1.735,2.0001,0;-3.6893,11.336,0;-2.8298,9.1014,0;-.2332,8.5938,0;-6.6863,12.3449,0;-5.7046,6.1458,0;-6.0666,7.5129,0;-3.4804,2.9976,0;-1.7379,3.0001,0;-3.4729,6.0052,0;-4.6893,11.339,0;-1.0978,9.0963,0;-5.6893,11.3419,0;-4.1969,8.7394,0;-3.6944,9.604,0;-6.6893,11.3449,0;-4.3375,6.5078,0;-5.202,7.0103,0;-7.6892,11.3478,0;-1.9623,9.5989,0;-3.1918,10.4685,0;-2.5995,1.4976,0;-3.1867,12.2006,0;-2.8328,8.1014,0;-.2362,7.5938,0;-5.8188,12.8423,0;1.7328,-.0038,0;0,3.0104,0;-.0036,4.004,0;-1.7364,7.0053,0;.6343,9.0912,0;-7.5508,12.8474,0;-3.8349,7.3723,0;-3.4804,3.9976,0;-4.6995,7.8749,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-.4403,5.7528,0;-6.1369,6.3971,0;-5.2723,5.8945,0;-5.9559,5.7135,0;-5.8153,7.9452,0;-6.3179,7.0806,0;-6.4989,7.7642,0;-2.9804,2.9976,0;-3.9804,2.9976,0;-3.4804,2.4976,0;-2.2379,2.9987,0;-1.2379,3.0016,0;-3.2217,6.4375,0;-3.7242,5.573,0;-4.6878,11.839,0;-4.6907,10.839,0;-1.3491,8.6641,0;-.8465,9.5286,0;-5.6907,10.8419,0;-5.6878,11.8419,0;-4.6292,8.9907,0;-3.7647,8.4882,0;-4.1266,9.8553,0;-6.6907,10.8449,0;-4.5888,6.0755,0;-7.6907,10.8478,0;-7.6878,11.8478,0;-1.9609,10.0989,0;-2.6918,10.4671,0;2.1662,.2456,0;.433,3.2604,0;.429,4.2546,0;-2.1691,7.2559,0;-3.3349,7.3709,0;-8.1892,11.3493,0;
Duplicates	ChEBI185537_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185537_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185537_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185537_s0_p7.sdf