CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184760_s0 (99455)

Formula C₂₆H₃₃NO₁₂

MW 551.55

InChIKey YMZXWXSCQGLLLQ-DEWOEURANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.13

logP -0.1496

PSA 190.31

MR 132.687

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.49104

PM7_Total_Energy_ev -7366.75703

PM7_Electronic_Energy_ev -67397.95188

PM7_Dipole_Debye 4.09469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -1.032

PM7_COSMO_Area_square_ang 526.99

PM7_COSMO_Volue_cubic_ang 631.42

PM7_Electron_Affinity_ev 1.032

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 7.428

PM7_Global_Hardness_ev 3.714

PM7_Global_Softness_ev 0.2692514808831449

PM7_Chemical_Potential_ev -4.746

PM7_Electronigativity_ev 4.746

PM7_Back_Donation_Energy_ev -0.9285

PM7_Electrophilicity_ev 3.0323796445880453

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-6-[(1~{R})-1-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3-methoxy-4-oxo-cyclohexa-2,5-dien-1-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1CCC(=O)NCCC2(C=CC(=O)C(=C2)OC)OC3C(C(C(C(O3)C(=O)O)O)O)O)OC)OC

Canonical_SMILES COC1=C[C@@](CCNC(=O)CCc2ccc(c(c2)OC)OC)(C=CC1=O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H33NO12/c1-35-16-6-4-14(12-17(16)36-2)5-7-19(29)27-11-10-26(9-8-15(28)18(13-26)37-3)39-25-22(32)20(30)21(31)23(38-25)24(33)34/h4,6,8-9,12-13,20-23,25,30-32H,5,7,10-11H2,1-3H3,(H,27,29)(H,33,34)/f/h27,33H

InChI_3D 1S/C26H33NO12/c1-35-16-6-4-14(12-17(16)36-2)5-7-19(29)27-11-10-26(9-8-15(28)18(13-26)37-3)39-25-22(32)20(30)21(31)23(38-25)24(33)34/h4,6,8-9,12-13,20-23,25,30-32H,5,7,10-11H2,1-3H3,(H,27,29)(H,33,34)/t20-,21+,22+,23+,25-,26+/m1/s1

AuxInfo 1/1/N:20,21,22,1,23,2,24,7,8,25,26,3,9,4,11,5,6,10,13,16,15,17,14,12,18,19,27,28,30,34,33,35,29,32,36,37,38,31,39/E:(33,34)/F:20,21,22,1,23,2,24,7,8,25,26,3,9,4,11,5,6,10,13,16,15,17,14,12,18,19,27,28,30,34,33,35,32,29,36,37,38,31,39/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;d9;s7s10;;;s12;s14;s15;s16;s17;s8s9;;;;s4;s13s23;s19;s25;s13s26;d11;d12;d13;s14s18;s12;s15;s16;s17;s5s20;s6s21;s10s22;s18s19;s1;s2;s3;s7;s8;s9;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;s34;s35;/rC:6.7317,-.384,0;6.2304,-1.2493,0;5.2329,.4902,0;6.2381,.4857,0;5.2252,-1.2448,0;4.7213,-.3751,0;.2319,4.4973,0;.5693,3.5559,0;2.2111,4.1443,0;1.8636,5.0874,0;.874,5.2639,0;-2.5903,1.1954,0;5.0171,2.359,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.5589,3.3794,0;5.2226,-2.9769,0;3.2175,-1.2344,0;2.1627,6.7935,0;6.7432,1.3488,0;5.8801,1.8539,0;2.422,2.8743,0;3.285,2.3692,0;4.1481,1.8641,0;.5324,6.2038,0;-3.2346,1.9602,0;5.023,3.3589,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;4.7239,-2.1101,0;3.7214,-.3706,0;2.5056,5.8541,0;1.2132,2.441,0;7.2317,-.3862,0;6.4791,-1.683,0;4.9861,.925,0;-.2603,4.585,0;.2466,3.174,0;2.7033,4.0565,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.656,-2.7275,0;4.7892,-3.2262,0;5.4719,-3.4103,0;3.6494,-1.4863,0;2.7856,-.9825,0;2.9656,-1.6663,0;1.693,6.622,0;2.6323,6.9649,0;1.9912,7.2631,0;7.1747,1.0962,0;6.9957,1.7803,0;6.1327,2.2854,0;5.6276,1.4223,0;2.6745,3.3058,0;2.1694,2.4427,0;3.5376,2.8007,0;3.0325,1.9376,0;4.1452,1.3641,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI184760_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184760_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184760_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184760_s0.sdf

Formula	C₂₆H₃₃NO₁₂
MW	551.55
InChIKey	YMZXWXSCQGLLLQ-DEWOEURANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.13
logP	-0.1496
PSA	190.31
MR	132.687
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.49104
PM7_Total_Energy_ev	-7366.75703
PM7_Electronic_Energy_ev	-67397.95188
PM7_Dipole_Debye	4.09469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-1.032
PM7_COSMO_Area_square_ang	526.99
PM7_COSMO_Volue_cubic_ang	631.42
PM7_Electron_Affinity_ev	1.032
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	7.428
PM7_Global_Hardness_ev	3.714
PM7_Global_Softness_ev	0.2692514808831449
PM7_Chemical_Potential_ev	-4.746
PM7_Electronigativity_ev	4.746
PM7_Back_Donation_Energy_ev	-0.9285
PM7_Electrophilicity_ev	3.0323796445880453
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[(1~{R})-1-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3-methoxy-4-oxo-cyclohexa-2,5-dien-1-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1CCC(=O)NCCC2(C=CC(=O)C(=C2)OC)OC3C(C(C(C(O3)C(=O)O)O)O)O)OC)OC
Canonical_SMILES	COC1=C[C@@](CCNC(=O)CCc2ccc(c(c2)OC)OC)(C=CC1=O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H33NO12/c1-35-16-6-4-14(12-17(16)36-2)5-7-19(29)27-11-10-26(9-8-15(28)18(13-26)37-3)39-25-22(32)20(30)21(31)23(38-25)24(33)34/h4,6,8-9,12-13,20-23,25,30-32H,5,7,10-11H2,1-3H3,(H,27,29)(H,33,34)/f/h27,33H
InChI_3D	1S/C26H33NO12/c1-35-16-6-4-14(12-17(16)36-2)5-7-19(29)27-11-10-26(9-8-15(28)18(13-26)37-3)39-25-22(32)20(30)21(31)23(38-25)24(33)34/h4,6,8-9,12-13,20-23,25,30-32H,5,7,10-11H2,1-3H3,(H,27,29)(H,33,34)/t20-,21+,22+,23+,25-,26+/m1/s1
AuxInfo	1/1/N:20,21,22,1,23,2,24,7,8,25,26,3,9,4,11,5,6,10,13,16,15,17,14,12,18,19,27,28,30,34,33,35,29,32,36,37,38,31,39/E:(33,34)/F:20,21,22,1,23,2,24,7,8,25,26,3,9,4,11,5,6,10,13,16,15,17,14,12,18,19,27,28,30,34,33,35,32,29,36,37,38,31,39/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;d9;s7s10;;;s12;s14;s15;s16;s17;s8s9;;;;s4;s13s23;s19;s25;s13s26;d11;d12;d13;s14s18;s12;s15;s16;s17;s5s20;s6s21;s10s22;s18s19;s1;s2;s3;s7;s8;s9;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;s34;s35;/rC:6.7317,-.384,0;6.2304,-1.2493,0;5.2329,.4902,0;6.2381,.4857,0;5.2252,-1.2448,0;4.7213,-.3751,0;.2319,4.4973,0;.5693,3.5559,0;2.2111,4.1443,0;1.8636,5.0874,0;.874,5.2639,0;-2.5903,1.1954,0;5.0171,2.359,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.5589,3.3794,0;5.2226,-2.9769,0;3.2175,-1.2344,0;2.1627,6.7935,0;6.7432,1.3488,0;5.8801,1.8539,0;2.422,2.8743,0;3.285,2.3692,0;4.1481,1.8641,0;.5324,6.2038,0;-3.2346,1.9602,0;5.023,3.3589,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;4.7239,-2.1101,0;3.7214,-.3706,0;2.5056,5.8541,0;1.2132,2.441,0;7.2317,-.3862,0;6.4791,-1.683,0;4.9861,.925,0;-.2603,4.585,0;.2466,3.174,0;2.7033,4.0565,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.656,-2.7275,0;4.7892,-3.2262,0;5.4719,-3.4103,0;3.6494,-1.4863,0;2.7856,-.9825,0;2.9656,-1.6663,0;1.693,6.622,0;2.6323,6.9649,0;1.9912,7.2631,0;7.1747,1.0962,0;6.9957,1.7803,0;6.1327,2.2854,0;5.6276,1.4223,0;2.6745,3.3058,0;2.1694,2.4427,0;3.5376,2.8007,0;3.0325,1.9376,0;4.1452,1.3641,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI184760_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184760_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184760_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184760_s0.sdf