CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28514_s0_p7 (8257)

Formula C₃₄H₅₄N₆O₂₀

MW 866.83

InChIKey YYHVEOZOKOAOKS-GQIHOCIWNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 117

Number_Heavy_Atoms 60

Number_Rings 2

Number_Bonds 118

Rotat_Bonds 36

Unbranched_Chain 3

Chiral_Centers 15

ONatoms 26

HB_Donor 14

HB_Acceptor 16

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 20

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -8.33

logP -5.4532

PSA 423.11

MR 195.762

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -979.85165

PM7_Total_Energy_ev -11934.7365

PM7_Electronic_Energy_ev -157359.78421

PM7_Dipole_Debye 40.47127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.719

PM7_LUMO_Energy_ev 3.168

PM7_COSMO_Area_square_ang 667.96

PM7_COSMO_Volue_cubic_ang 995.35

PM7_Electron_Affinity_ev -3.168

PM7_Ionization_Energy_ev 3.719

PM7_Energy_Gap_ev 6.887

PM7_Global_Hardness_ev 3.4435

PM7_Global_Softness_ev 0.2904022070567736

PM7_Chemical_Potential_ev -0.2755

PM7_Electronigativity_ev 0.2755

PM7_Back_Donation_Energy_ev -0.860875

PM7_Electrophilicity_ev 0.011020800058080442

OPENEYE_Name (2~{S},6~{R})-2-[[(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxylato-butanoyl]amino]-6-azaniumyl-heptanedioate

SMILES C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2CO)O)NC(=O)C)OC(C(=O)NC(C(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])CCCC(C(=O)[O-])[NH3+])C)C)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC[C@H](C(=O)O)[NH3+])C)C)NC(=O)C

InChI 1/C34H56N6O20/c1-12(28(48)40-18(32(54)55)8-9-21(45)39-17(31(52)53)7-5-6-16(35)30(50)51)36-29(49)13(2)57-27-23(38-15(4)44)33(56)58-20(11-42)26(27)60-34-22(37-14(3)43)25(47)24(46)19(10-41)59-34/h12-13,16-20,22-27,33-34,41-42,46-47,56H,5-11,35H2,1-4H3,(H,36,49)(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,50,51)(H,52,53)(H,54,55)/p-2/fC34H54N6O20/h35-40H/q-2

InChI_3D 1S/C34H56N6O20/c1-12(28(48)40-18(32(54)55)8-9-21(45)39-17(31(52)53)7-5-6-16(35)30(50)51)36-29(49)13(2)57-27-23(38-15(4)44)33(56)58-20(11-42)26(27)60-34-22(37-14(3)43)25(47)24(46)19(10-41)59-34/h12-13,16-20,22-27,33-34,41-42,46-47,56H,5-11,35H2,1-4H3,(H,36,49)(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,50,51)(H,52,53)(H,54,55)/p+1/t12-,13+,16+,17-,18+,19+,20+,22+,23+,24+,25+,26+,27+,33-,34-/m0/s1

AuxInfo 1/1/N:21,22,19,20,27,28,29,26,23,24,25,30,31,1,2,33,34,32,15,16,3,9,10,13,11,14,12,4,5,7,8,6,17,18,35,38,36,37,39,40,57,58,41,42,43,55,54,44,45,47,52,48,53,46,51,56,60,50,49,59/E:(50,51)(52,53)(54,55)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOOOOOO-O-O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s11;s12;s13;s14;s10;s9;s1;s2;;;s3;s15;s16;s23;;s27;s27;s4s21;s5s22;s6s26;s7s28;s8s29;s33;s1s9;s2s10;s5s30;s3s34;s4s32;d1;d2;d3;d4;d5;d6;d7;d8;s15s18;s16s17;s6;s7;s8;s11;s13;s17;s24;s25;s14s18;s12s31;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s35;s36;s37;s38;s39;s40;s54;s55;s56;s57;s58;s35;/rC:-2.1922,-.6184,0;-6.5748,1.7254,0;-3.8862,11.0387,0;-4.6026,6.5125,0;-3.8268,4.2475,0;-5.8471,8.5578,0;-3.77,16.8455,0;-5.1307,13.0841,0;-.8675,.4975,0;-4.4662,.5565,0;;-3.8219,1.3213,0;.8675,.4975,0;-2.8364,1.1515,0;.8675,1.5027,0;-2.4917,.2073,0;-4.1215,-.3877,0;-.8675,1.5027,0;-2.5324,-1.5588,0;-7.2169,2.492,0;-5.283,4.6318,0;-2.5463,4.8477,0;-4.2264,10.0984,0;1.4725,3.1448,0;-1.3602,-1.1277,0;-4.5666,9.158,0;-3.51,14.6246,0;-3.1698,15.565,0;-3.8502,13.6842,0;-4.9428,5.5721,0;-2.8865,3.9073,0;-4.9067,8.2177,0;-2.8297,16.5053,0;-4.1903,12.7439,0;-2.4895,17.4457,0;-1.2077,-.4429,0;-5.5898,1.8981,0;-4.0024,5.232,0;-4.5305,11.8035,0;-5.2469,7.2773,0;-2.8364,.1464,0;-6.9177,.786,0;-2.9018,11.2143,0;-3.6181,6.6881,0;-4.5916,3.6032,0;-6.0227,9.5423,0;-4.5348,16.2012,0;-5.8955,12.4398,0;0,2.0104,0;-3.1325,-.5671,0;-6.6119,7.9135,0;-3.9456,17.83,0;-5.3063,14.0685,0;1.1236,-1.3417,0;2.5912,.7997,0;-5.8452,-.69,0;1.8182,4.0831,0;-.7136,-1.8906,0;-1.852,1.3271,0;-3.2266,2.967,0;-1.36,.5838,0;-4.8992,.3065,0;-.321,-.3833,0;-4.255,1.5713,0;1.0376,.0273,0;-2.8379,1.6515,0;1.3597,1.4149,0;-2.0594,.4586,0;-4.1229,-.8877,0;-1.0404,1.9719,0;-3.0025,-1.3887,0;-2.0622,-1.7289,0;-2.7025,-2.0289,0;-7.6002,2.171,0;-6.8335,2.8131,0;-7.5379,2.8754,0;-4.8128,4.4617,0;-5.7531,4.8019,0;-5.453,4.1616,0;-2.0761,4.6776,0;-3.0165,5.0178,0;-2.3762,5.3179,0;-3.7562,9.9283,0;-4.6966,10.2685,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.7416,-1.451,0;-.9788,-.8044,0;-4.0964,8.9879,0;-5.0367,9.3281,0;-3.9802,14.7947,0;-3.0398,14.4545,0;-2.6996,15.3949,0;-3.64,15.7351,0;-4.3204,13.8543,0;-3.38,13.5142,0;-5.413,5.7422,0;-2.4163,3.7373,0;-4.4365,8.0476,0;-2.3595,16.3353,0;-3.7202,12.5738,0;-2.0193,17.2756,0;-2.9597,17.6158,0;-.8856,-.8253,0;-5.4184,2.3678,0;-3.62,5.5541,0;-5.0227,11.7157,0;-5.7391,7.1895,0;.9521,-1.8113,0;2.9122,.4164,0;-6.0166,-1.1596,0;1.4983,4.4674,0;-.8823,-2.3613,0;-2.3194,17.9159,0;

Duplicates ChEBI28514_s0_p7;ChEBI90763_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28514_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28514_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28514_s0_p7.sdf

Formula	C₃₄H₅₄N₆O₂₀
MW	866.83
InChIKey	YYHVEOZOKOAOKS-GQIHOCIWNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	117
Number_Heavy_Atoms	60
Number_Rings	2
Number_Bonds	118
Rotat_Bonds	36
Unbranched_Chain	3
Chiral_Centers	15
ONatoms	26
HB_Donor	14
HB_Acceptor	16
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	20
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-8.33
logP	-5.4532
PSA	423.11
MR	195.762
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-979.85165
PM7_Total_Energy_ev	-11934.7365
PM7_Electronic_Energy_ev	-157359.78421
PM7_Dipole_Debye	40.47127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.719
PM7_LUMO_Energy_ev	3.168
PM7_COSMO_Area_square_ang	667.96
PM7_COSMO_Volue_cubic_ang	995.35
PM7_Electron_Affinity_ev	-3.168
PM7_Ionization_Energy_ev	3.719
PM7_Energy_Gap_ev	6.887
PM7_Global_Hardness_ev	3.4435
PM7_Global_Softness_ev	0.2904022070567736
PM7_Chemical_Potential_ev	-0.2755
PM7_Electronigativity_ev	0.2755
PM7_Back_Donation_Energy_ev	-0.860875
PM7_Electrophilicity_ev	0.011020800058080442
OPENEYE_Name	(2~{S},6~{R})-2-[[(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxylato-butanoyl]amino]-6-azaniumyl-heptanedioate
SMILES	C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2CO)O)NC(=O)C)OC(C(=O)NC(C(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])CCCC(C(=O)[O-])[NH3+])C)C)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC[C@H](C(=O)O)[NH3+])C)C)NC(=O)C
InChI	1/C34H56N6O20/c1-12(28(48)40-18(32(54)55)8-9-21(45)39-17(31(52)53)7-5-6-16(35)30(50)51)36-29(49)13(2)57-27-23(38-15(4)44)33(56)58-20(11-42)26(27)60-34-22(37-14(3)43)25(47)24(46)19(10-41)59-34/h12-13,16-20,22-27,33-34,41-42,46-47,56H,5-11,35H2,1-4H3,(H,36,49)(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,50,51)(H,52,53)(H,54,55)/p-2/fC34H54N6O20/h35-40H/q-2
InChI_3D	1S/C34H56N6O20/c1-12(28(48)40-18(32(54)55)8-9-21(45)39-17(31(52)53)7-5-6-16(35)30(50)51)36-29(49)13(2)57-27-23(38-15(4)44)33(56)58-20(11-42)26(27)60-34-22(37-14(3)43)25(47)24(46)19(10-41)59-34/h12-13,16-20,22-27,33-34,41-42,46-47,56H,5-11,35H2,1-4H3,(H,36,49)(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,50,51)(H,52,53)(H,54,55)/p+1/t12-,13+,16+,17-,18+,19+,20+,22+,23+,24+,25+,26+,27+,33-,34-/m0/s1
AuxInfo	1/1/N:21,22,19,20,27,28,29,26,23,24,25,30,31,1,2,33,34,32,15,16,3,9,10,13,11,14,12,4,5,7,8,6,17,18,35,38,36,37,39,40,57,58,41,42,43,55,54,44,45,47,52,48,53,46,51,56,60,50,49,59/E:(50,51)(52,53)(54,55)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOOOOOO-O-O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s11;s12;s13;s14;s10;s9;s1;s2;;;s3;s15;s16;s23;;s27;s27;s4s21;s5s22;s6s26;s7s28;s8s29;s33;s1s9;s2s10;s5s30;s3s34;s4s32;d1;d2;d3;d4;d5;d6;d7;d8;s15s18;s16s17;s6;s7;s8;s11;s13;s17;s24;s25;s14s18;s12s31;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s35;s36;s37;s38;s39;s40;s54;s55;s56;s57;s58;s35;/rC:-2.1922,-.6184,0;-6.5748,1.7254,0;-3.8862,11.0387,0;-4.6026,6.5125,0;-3.8268,4.2475,0;-5.8471,8.5578,0;-3.77,16.8455,0;-5.1307,13.0841,0;-.8675,.4975,0;-4.4662,.5565,0;;-3.8219,1.3213,0;.8675,.4975,0;-2.8364,1.1515,0;.8675,1.5027,0;-2.4917,.2073,0;-4.1215,-.3877,0;-.8675,1.5027,0;-2.5324,-1.5588,0;-7.2169,2.492,0;-5.283,4.6318,0;-2.5463,4.8477,0;-4.2264,10.0984,0;1.4725,3.1448,0;-1.3602,-1.1277,0;-4.5666,9.158,0;-3.51,14.6246,0;-3.1698,15.565,0;-3.8502,13.6842,0;-4.9428,5.5721,0;-2.8865,3.9073,0;-4.9067,8.2177,0;-2.8297,16.5053,0;-4.1903,12.7439,0;-2.4895,17.4457,0;-1.2077,-.4429,0;-5.5898,1.8981,0;-4.0024,5.232,0;-4.5305,11.8035,0;-5.2469,7.2773,0;-2.8364,.1464,0;-6.9177,.786,0;-2.9018,11.2143,0;-3.6181,6.6881,0;-4.5916,3.6032,0;-6.0227,9.5423,0;-4.5348,16.2012,0;-5.8955,12.4398,0;0,2.0104,0;-3.1325,-.5671,0;-6.6119,7.9135,0;-3.9456,17.83,0;-5.3063,14.0685,0;1.1236,-1.3417,0;2.5912,.7997,0;-5.8452,-.69,0;1.8182,4.0831,0;-.7136,-1.8906,0;-1.852,1.3271,0;-3.2266,2.967,0;-1.36,.5838,0;-4.8992,.3065,0;-.321,-.3833,0;-4.255,1.5713,0;1.0376,.0273,0;-2.8379,1.6515,0;1.3597,1.4149,0;-2.0594,.4586,0;-4.1229,-.8877,0;-1.0404,1.9719,0;-3.0025,-1.3887,0;-2.0622,-1.7289,0;-2.7025,-2.0289,0;-7.6002,2.171,0;-6.8335,2.8131,0;-7.5379,2.8754,0;-4.8128,4.4617,0;-5.7531,4.8019,0;-5.453,4.1616,0;-2.0761,4.6776,0;-3.0165,5.0178,0;-2.3762,5.3179,0;-3.7562,9.9283,0;-4.6966,10.2685,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.7416,-1.451,0;-.9788,-.8044,0;-4.0964,8.9879,0;-5.0367,9.3281,0;-3.9802,14.7947,0;-3.0398,14.4545,0;-2.6996,15.3949,0;-3.64,15.7351,0;-4.3204,13.8543,0;-3.38,13.5142,0;-5.413,5.7422,0;-2.4163,3.7373,0;-4.4365,8.0476,0;-2.3595,16.3353,0;-3.7202,12.5738,0;-2.0193,17.2756,0;-2.9597,17.6158,0;-.8856,-.8253,0;-5.4184,2.3678,0;-3.62,5.5541,0;-5.0227,11.7157,0;-5.7391,7.1895,0;.9521,-1.8113,0;2.9122,.4164,0;-6.0166,-1.1596,0;1.4983,4.4674,0;-.8823,-2.3613,0;-2.3194,17.9159,0;
Duplicates	ChEBI28514_s0_p7;ChEBI90763_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28514_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28514_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28514_s0_p7.sdf