CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183937_p7 (98681)

Formula C₃₁H₄₃NO₁₀

MW 589.68

InChIKey OOLGGESLZHGXGC-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 92

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.92

logP 1.3998

PSA 171.75

MR 153.328

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.03027

PM7_Total_Energy_ev -7524.77318

PM7_Electronic_Energy_ev -87715.12193

PM7_Dipole_Debye 21.20848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.161

PM7_LUMO_Energy_ev -0.742

PM7_COSMO_Area_square_ang 480.84

PM7_COSMO_Volue_cubic_ang 681.43

PM7_Electron_Affinity_ev 0.742

PM7_Ionization_Energy_ev 8.161

PM7_Energy_Gap_ev 7.419

PM7_Global_Hardness_ev 3.7095

PM7_Global_Softness_ev 0.2695781102574471

PM7_Chemical_Potential_ev -4.4515

PM7_Electronigativity_ev 4.4515

PM7_Back_Donation_Energy_ev -0.927375

PM7_Electrophilicity_ev 2.6709600013478907

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(1~{S},2~{S},6~{R},14~{R},15~{R},16~{R})-16-[(1~{S})-1-hydroxy-1,2,2-trimethyl-propyl]-15-methoxy-13-oxa-5-azoniahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-11-yl]oxy]tetrahydropyran-2-carboxylate

SMILES c1cc(c2c3c1CC4C56C3(CC[NH2+]4)C(O2)C(CC5)(C(C6)C(C)(C(C)(C)C)O)OC)OC7C(C(C(C(O7)C(=O)[O-])O)O)O

Canonical_SMILES CO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3[NH2+]CC1)ccc2O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C31H43NO10/c1-27(2,3)28(4,38)16-13-29-8-9-31(16,39-5)26-30(29)10-11-32-17(29)12-14-6-7-15(22(42-26)18(14)30)40-25-21(35)19(33)20(34)23(41-25)24(36)37/h6-7,16-17,19-21,23,25-26,32-35,38H,8-13H2,1-5H3,(H,36,37)/f/h32H

InChI_3D 1S/C31H43NO10/c1-27(2,3)28(4,38)16-13-29-8-9-31(16,39-5)26-30(29)10-11-32-17(29)12-14-6-7-15(22(42-26)18(14)30)40-25-21(35)19(33)20(34)23(41-25)24(36)37/h6-7,16-17,19-21,23,25-26,32-35,38H,8-13H2,1-5H3,(H,36,37)/p+1/t16-,17-,19+,20+,21-,23+,25-,26-,28+,29-,30+,31-/m1/s1

AuxInfo 1/1/N:26,27,28,25,29,1,2,9,10,11,13,8,12,3,6,15,16,4,19,18,20,5,14,7,21,17,31,30,23,22,24,32,38,37,39,33,36,40,42,41,35,34/E:(1,2,3)(36,37)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;;s9;;;s11;s7;s12;s8;;s14;s18;s19;s20;s4s11s17;s9s12s16s22;s10s15s17;;;;;;s15s25;s26s27s28s30;s13s16;d7;s5s17;s14s21;s7;s18;s19;s20;s30;s6s21;s24s29;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;s37;s38;s39;s40;s32;/rC:3.7892,4.4227,0;2.8037,4.2529,0;4.4289,3.6541,0;4.0832,2.7158,0;3.0978,2.546,0;2.458,3.3146,0;-1.2132,2.441,0;5.6157,3.5229,0;6.0145,.9074,0;5.4812,.0614,0;4.0832,2.7158,0;6.0145,.9074,0;4.6165,3.5617,0;-.8675,1.5027,0;5.4812,.0614,0;6.0817,2.6381,0;3.8517,1.1144,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.5492,1.831,0;5.5485,1.7922,0;4.482,.1002,0;6.7229,-1.5262,0;8.9526,-1.357,0;7.6487,-1.9045,0;8.4052,-.0531,0;3.4155,-1.5917,0;7.1012,-.6005,0;8.0269,-.9788,0;5.6157,3.5229,0;-.5734,3.2096,0;2.9547,1.5563,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;7.4795,.3252,0;1.4725,3.1448,0;3.9487,-.7457,0;3.962,4.8919,0;2.4838,4.6372,0;5.5481,4.0183,0;6.0919,3.6755,0;6.4097,1.2136,0;6.3847,.5713,0;5.9441,-.1277,0;5.3753,-.4272,0;3.688,2.4095,0;3.713,3.0518,0;6.4097,1.2136,0;6.3847,.5713,0;4.1536,3.7509,0;4.7224,4.0504,0;-1.3597,1.4149,0;5.3753,-.4272,0;6.5813,2.6187,0;3.4675,.7945,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.1858,-1.7154,0;6.2601,-1.3371,0;6.5338,-1.9891,0;9.1417,-.8942,0;8.7635,-1.8199,0;9.4155,-1.5462,0;8.1115,-2.0936,0;7.1858,-1.7154,0;7.4595,-2.3673,0;7.9423,.1361,0;8.868,-.2422,0;8.5943,.4098,0;2.9925,-1.325,0;3.8385,-1.8583,0;3.1488,-2.0146,0;5.5481,4.0183,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;7.9749,.3928,0;6.0919,3.6755,0;

Duplicates ChEBI183937_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183937_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183937_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183937_p7.sdf

Formula	C₃₁H₄₃NO₁₀
MW	589.68
InChIKey	OOLGGESLZHGXGC-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	92
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.92
logP	1.3998
PSA	171.75
MR	153.328
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.03027
PM7_Total_Energy_ev	-7524.77318
PM7_Electronic_Energy_ev	-87715.12193
PM7_Dipole_Debye	21.20848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.161
PM7_LUMO_Energy_ev	-0.742
PM7_COSMO_Area_square_ang	480.84
PM7_COSMO_Volue_cubic_ang	681.43
PM7_Electron_Affinity_ev	0.742
PM7_Ionization_Energy_ev	8.161
PM7_Energy_Gap_ev	7.419
PM7_Global_Hardness_ev	3.7095
PM7_Global_Softness_ev	0.2695781102574471
PM7_Chemical_Potential_ev	-4.4515
PM7_Electronigativity_ev	4.4515
PM7_Back_Donation_Energy_ev	-0.927375
PM7_Electrophilicity_ev	2.6709600013478907
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(1~{S},2~{S},6~{R},14~{R},15~{R},16~{R})-16-[(1~{S})-1-hydroxy-1,2,2-trimethyl-propyl]-15-methoxy-13-oxa-5-azoniahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-11-yl]oxy]tetrahydropyran-2-carboxylate
SMILES	c1cc(c2c3c1CC4C56C3(CC[NH2+]4)C(O2)C(CC5)(C(C6)C(C)(C(C)(C)C)O)OC)OC7C(C(C(C(O7)C(=O)[O-])O)O)O
Canonical_SMILES	CO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3[NH2+]CC1)ccc2O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C31H43NO10/c1-27(2,3)28(4,38)16-13-29-8-9-31(16,39-5)26-30(29)10-11-32-17(29)12-14-6-7-15(22(42-26)18(14)30)40-25-21(35)19(33)20(34)23(41-25)24(36)37/h6-7,16-17,19-21,23,25-26,32-35,38H,8-13H2,1-5H3,(H,36,37)/f/h32H
InChI_3D	1S/C31H43NO10/c1-27(2,3)28(4,38)16-13-29-8-9-31(16,39-5)26-30(29)10-11-32-17(29)12-14-6-7-15(22(42-26)18(14)30)40-25-21(35)19(33)20(34)23(41-25)24(36)37/h6-7,16-17,19-21,23,25-26,32-35,38H,8-13H2,1-5H3,(H,36,37)/p+1/t16-,17-,19+,20+,21-,23+,25-,26-,28+,29-,30+,31-/m1/s1
AuxInfo	1/1/N:26,27,28,25,29,1,2,9,10,11,13,8,12,3,6,15,16,4,19,18,20,5,14,7,21,17,31,30,23,22,24,32,38,37,39,33,36,40,42,41,35,34/E:(1,2,3)(36,37)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;;s9;;;s11;s7;s12;s8;;s14;s18;s19;s20;s4s11s17;s9s12s16s22;s10s15s17;;;;;;s15s25;s26s27s28s30;s13s16;d7;s5s17;s14s21;s7;s18;s19;s20;s30;s6s21;s24s29;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;s37;s38;s39;s40;s32;/rC:3.7892,4.4227,0;2.8037,4.2529,0;4.4289,3.6541,0;4.0832,2.7158,0;3.0978,2.546,0;2.458,3.3146,0;-1.2132,2.441,0;5.6157,3.5229,0;6.0145,.9074,0;5.4812,.0614,0;4.0832,2.7158,0;6.0145,.9074,0;4.6165,3.5617,0;-.8675,1.5027,0;5.4812,.0614,0;6.0817,2.6381,0;3.8517,1.1144,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.5492,1.831,0;5.5485,1.7922,0;4.482,.1002,0;6.7229,-1.5262,0;8.9526,-1.357,0;7.6487,-1.9045,0;8.4052,-.0531,0;3.4155,-1.5917,0;7.1012,-.6005,0;8.0269,-.9788,0;5.6157,3.5229,0;-.5734,3.2096,0;2.9547,1.5563,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;7.4795,.3252,0;1.4725,3.1448,0;3.9487,-.7457,0;3.962,4.8919,0;2.4838,4.6372,0;5.5481,4.0183,0;6.0919,3.6755,0;6.4097,1.2136,0;6.3847,.5713,0;5.9441,-.1277,0;5.3753,-.4272,0;3.688,2.4095,0;3.713,3.0518,0;6.4097,1.2136,0;6.3847,.5713,0;4.1536,3.7509,0;4.7224,4.0504,0;-1.3597,1.4149,0;5.3753,-.4272,0;6.5813,2.6187,0;3.4675,.7945,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.1858,-1.7154,0;6.2601,-1.3371,0;6.5338,-1.9891,0;9.1417,-.8942,0;8.7635,-1.8199,0;9.4155,-1.5462,0;8.1115,-2.0936,0;7.1858,-1.7154,0;7.4595,-2.3673,0;7.9423,.1361,0;8.868,-.2422,0;8.5943,.4098,0;2.9925,-1.325,0;3.8385,-1.8583,0;3.1488,-2.0146,0;5.5481,4.0183,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;7.9749,.3928,0;6.0919,3.6755,0;
Duplicates	ChEBI183937_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183937_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183937_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183937_p7.sdf