CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185196_s0_p7 (99854)

Formula C₃₁H₃₆N₃O₁₇S

MW 754.7

InChIKey ICWJQDJRTZIBJX-AEHDZCNENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 90

Number_Heavy_Atoms 52

Number_Rings 3

Number_Bonds 92

Rotat_Bonds 29

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 20

HB_Donor 13

HB_Acceptor 15

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -5.46

logP -2.3814

PSA 383.11

MR 176.982

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -716.79785

PM7_Total_Energy_ev -10051.51753

PM7_Electronic_Energy_ev -110076.05428

PM7_Dipole_Debye 17.68349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.381

PM7_LUMO_Energy_ev 0.343

PM7_COSMO_Area_square_ang 617.08

PM7_COSMO_Volue_cubic_ang 813.99

PM7_Electron_Affinity_ev -0.343

PM7_Ionization_Energy_ev 6.381

PM7_Energy_Gap_ev 6.724

PM7_Global_Hardness_ev 3.362

PM7_Global_Softness_ev 0.297441998810232

PM7_Chemical_Potential_ev -3.019

PM7_Electronigativity_ev 3.019

PM7_Back_Donation_Energy_ev -0.8405

PM7_Electrophilicity_ev 1.3554968768590125

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-2-oxo-1-[[2,3,6-trihydroxy-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]sulfanylmethyl]ethyl]amino]-5-oxo-pentanoate

SMILES c1cc(ccc1C=CC(=O)c2c(c(c(c(c2O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)O)OC3C(C(C(C(O3)CO)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](Oc2c(O)c(O)c(c(c2C(=O)/C=C/c2ccc(cc2)O)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])[C@H]([C@H]([C@H]1O)O)O

InChI 1/C31H37N3O17S/c32-14(30(48)49)6-8-18(38)34-15(29(47)33-9-19(39)40)11-52-28-22(42)20(16(37)7-3-12-1-4-13(36)5-2-12)27(24(44)25(28)45)51-31-26(46)23(43)21(41)17(10-35)50-31/h1-5,7,14-15,17,21,23,26,31,35-36,41-46H,6,8-11,32H2,(H,33,47)(H,34,38)(H,39,40)(H,48,49)/p-1/fC31H36N3O17S/h32-34H/q-1

InChI_3D 1S/C31H37N3O17S/c32-14(30(48)49)6-8-18(38)34-15(29(47)33-9-19(39)40)11-52-28-22(42)20(16(37)7-3-12-1-4-13(36)5-2-12)27(24(44)25(28)45)51-31-26(46)23(43)21(41)17(10-35)50-31/h1-5,7,14-15,17,21,23,26,31,35-36,41-46H,6,8-11,32H2,(H,33,47)(H,34,38)(H,39,40)(H,48,49)/p+1/b7-3+/t14-,15-,17+,21+,23+,26+,31-/m1/s1

AuxInfo 1/1/N:1,2,13,3,4,28,14,25,26,27,29,5,7,31,30,15,23,16,18,6,21,9,20,10,11,22,8,12,17,19,24,32,33,34,50,41,35,36,38,45,48,42,47,43,44,49,37,39,46,40,51,52/E:(1,2)(4,5)(39,40)(48,49)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOOOO-O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;s8;d10;d9s11;s5;w13;s6s14;;;;;;s20;s20;s21;s22;s16;s18;s23;s25;;s17s29;s19s28;s31;s17s26;s16s30;d15;d16;d17;d18;d19;s23s24;s7;s9;s10;s11;s18;s19;s20;s21;s22;s27;s8s24;s12s29;s1;s2;s3;s4;s13;s14;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s33;s34;s41;s42;s43;s44;s47;s48;s49;s50;s32;/rC:-1.3492,5.5126,0;-1.0522,3.8032,0;-2.3396,5.3405,0;-2.0425,3.6311,0;-.7105,4.7431,0;2.5417,3.5502,0;-2.6913,4.3989,0;2.1987,2.6108,0;3.5323,3.7208,0;2.8363,1.8404,0;3.8269,2.011,0;4.1799,2.9521,0;.2747,4.9143,0;.9156,4.1466,0;1.9008,4.3178,0;5.5628,6.7055,0;6.7952,4.6529,0;9.4404,4.6012,0;5.6616,9.8662,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.9085,7.6438,0;8.5021,4.9469,0;-2.5903,1.1954,0;6.2542,8.5822,0;5.5111,4.0602,0;5.8568,4.9986,0;6.5999,9.5205,0;6.9456,10.4588,0;7.5637,5.2926,0;6.2025,5.9369,0;2.2452,5.2567,0;4.5773,6.5357,0;6.9649,3.6674,0;9.6102,3.6157,0;4.893,9.2264,0;0,2.0104,0;-3.6765,4.2277,0;3.8752,4.6602,0;2.4892,.9025,0;4.4644,1.2406,0;10.209,5.241,0;5.4918,10.8517,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-3.5748,1.0198,0;1.2132,2.441,0;5.1654,3.1219,0;-1.1764,5.9817,0;-.7312,3.4198,0;-2.6589,5.7252,0;-2.2133,3.1612,0;.4469,5.3837,0;.7434,3.6772,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.0404,1.9719,0;1.3597,1.4149,0;6.3777,7.471,0;5.4393,7.8167,0;8.3292,4.4777,0;8.6749,5.4161,0;-2.5025,.7032,0;-2.6781,1.6877,0;6.7234,8.4093,0;5.785,8.755,0;5.9803,3.8874,0;5.0419,4.2331,0;5.3877,5.1714,0;7.0691,9.3476,0;7.4148,10.286,0;6.4765,10.6317,0;7.4788,5.7854,0;6.6953,6.0218,0;-3.9969,4.6115,0;3.5542,5.0435,0;2.8085,.5178,0;4.9573,1.324,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-3.7449,.5497,0;7.1185,10.928,0;

Duplicates ChEBI185196_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185196_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185196_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185196_s0_p7.sdf

Formula	C₃₁H₃₆N₃O₁₇S
MW	754.7
InChIKey	ICWJQDJRTZIBJX-AEHDZCNENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	90
Number_Heavy_Atoms	52
Number_Rings	3
Number_Bonds	92
Rotat_Bonds	29
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	20
HB_Donor	13
HB_Acceptor	15
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-5.46
logP	-2.3814
PSA	383.11
MR	176.982
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-716.79785
PM7_Total_Energy_ev	-10051.51753
PM7_Electronic_Energy_ev	-110076.05428
PM7_Dipole_Debye	17.68349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.381
PM7_LUMO_Energy_ev	0.343
PM7_COSMO_Area_square_ang	617.08
PM7_COSMO_Volue_cubic_ang	813.99
PM7_Electron_Affinity_ev	-0.343
PM7_Ionization_Energy_ev	6.381
PM7_Energy_Gap_ev	6.724
PM7_Global_Hardness_ev	3.362
PM7_Global_Softness_ev	0.297441998810232
PM7_Chemical_Potential_ev	-3.019
PM7_Electronigativity_ev	3.019
PM7_Back_Donation_Energy_ev	-0.8405
PM7_Electrophilicity_ev	1.3554968768590125
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-2-oxo-1-[[2,3,6-trihydroxy-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]sulfanylmethyl]ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc(ccc1C=CC(=O)c2c(c(c(c(c2O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2c(O)c(O)c(c(c2C(=O)/C=C/c2ccc(cc2)O)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])[C@H]([C@H]([C@H]1O)O)O
InChI	1/C31H37N3O17S/c32-14(30(48)49)6-8-18(38)34-15(29(47)33-9-19(39)40)11-52-28-22(42)20(16(37)7-3-12-1-4-13(36)5-2-12)27(24(44)25(28)45)51-31-26(46)23(43)21(41)17(10-35)50-31/h1-5,7,14-15,17,21,23,26,31,35-36,41-46H,6,8-11,32H2,(H,33,47)(H,34,38)(H,39,40)(H,48,49)/p-1/fC31H36N3O17S/h32-34H/q-1
InChI_3D	1S/C31H37N3O17S/c32-14(30(48)49)6-8-18(38)34-15(29(47)33-9-19(39)40)11-52-28-22(42)20(16(37)7-3-12-1-4-13(36)5-2-12)27(24(44)25(28)45)51-31-26(46)23(43)21(41)17(10-35)50-31/h1-5,7,14-15,17,21,23,26,31,35-36,41-46H,6,8-11,32H2,(H,33,47)(H,34,38)(H,39,40)(H,48,49)/p+1/b7-3+/t14-,15-,17+,21+,23+,26+,31-/m1/s1
AuxInfo	1/1/N:1,2,13,3,4,28,14,25,26,27,29,5,7,31,30,15,23,16,18,6,21,9,20,10,11,22,8,12,17,19,24,32,33,34,50,41,35,36,38,45,48,42,47,43,44,49,37,39,46,40,51,52/E:(1,2)(4,5)(39,40)(48,49)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOOOO-O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;s8;d10;d9s11;s5;w13;s6s14;;;;;;s20;s20;s21;s22;s16;s18;s23;s25;;s17s29;s19s28;s31;s17s26;s16s30;d15;d16;d17;d18;d19;s23s24;s7;s9;s10;s11;s18;s19;s20;s21;s22;s27;s8s24;s12s29;s1;s2;s3;s4;s13;s14;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s33;s34;s41;s42;s43;s44;s47;s48;s49;s50;s32;/rC:-1.3492,5.5126,0;-1.0522,3.8032,0;-2.3396,5.3405,0;-2.0425,3.6311,0;-.7105,4.7431,0;2.5417,3.5502,0;-2.6913,4.3989,0;2.1987,2.6108,0;3.5323,3.7208,0;2.8363,1.8404,0;3.8269,2.011,0;4.1799,2.9521,0;.2747,4.9143,0;.9156,4.1466,0;1.9008,4.3178,0;5.5628,6.7055,0;6.7952,4.6529,0;9.4404,4.6012,0;5.6616,9.8662,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.9085,7.6438,0;8.5021,4.9469,0;-2.5903,1.1954,0;6.2542,8.5822,0;5.5111,4.0602,0;5.8568,4.9986,0;6.5999,9.5205,0;6.9456,10.4588,0;7.5637,5.2926,0;6.2025,5.9369,0;2.2452,5.2567,0;4.5773,6.5357,0;6.9649,3.6674,0;9.6102,3.6157,0;4.893,9.2264,0;0,2.0104,0;-3.6765,4.2277,0;3.8752,4.6602,0;2.4892,.9025,0;4.4644,1.2406,0;10.209,5.241,0;5.4918,10.8517,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-3.5748,1.0198,0;1.2132,2.441,0;5.1654,3.1219,0;-1.1764,5.9817,0;-.7312,3.4198,0;-2.6589,5.7252,0;-2.2133,3.1612,0;.4469,5.3837,0;.7434,3.6772,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.0404,1.9719,0;1.3597,1.4149,0;6.3777,7.471,0;5.4393,7.8167,0;8.3292,4.4777,0;8.6749,5.4161,0;-2.5025,.7032,0;-2.6781,1.6877,0;6.7234,8.4093,0;5.785,8.755,0;5.9803,3.8874,0;5.0419,4.2331,0;5.3877,5.1714,0;7.0691,9.3476,0;7.4148,10.286,0;6.4765,10.6317,0;7.4788,5.7854,0;6.6953,6.0218,0;-3.9969,4.6115,0;3.5542,5.0435,0;2.8085,.5178,0;4.9573,1.324,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-3.7449,.5497,0;7.1185,10.928,0;
Duplicates	ChEBI185196_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185196_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185196_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185196_s0_p7.sdf