CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185721_s0_p7 (100319)

Formula C₂₃H₃₅N₂O₁₁

MW 515.54

InChIKey DCYRDAKXQLERQS-GFHFULCVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.62

logP -2.2754

PSA 207.74

MR 126.84

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -519.32675

PM7_Total_Energy_ev -6921.09191

PM7_Electronic_Energy_ev -69922.52791

PM7_Dipole_Debye 12.95868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.041

PM7_LUMO_Energy_ev 2.078

PM7_COSMO_Area_square_ang 449.54

PM7_COSMO_Volue_cubic_ang 602.34

PM7_Electron_Affinity_ev -2.078

PM7_Ionization_Energy_ev 6.041

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -1.9815

PM7_Electronigativity_ev 1.9815

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 0.48359924251755143

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{a}~{R},7~{a}~{S})-1-[(2~{S})-2-[[(1~{S})-1-carboxylatopropyl]ammonio]propanoyl]-2,3,3~{a},4,5,6,7,7~{a}-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-carboxylate

SMILES C(=O)(C1CC2CCCCC2N1C(=O)C(C)[NH2+]C(C(=O)[O-])CC)OC3(C(C(C(C(O3)C)O)O)O)C(=O)[O-]

Canonical_SMILES CC[C@@H](C(=O)O)[NH2+][C@H](C(=O)N1[C@@H](C[C@@H]2[C@@H]1CCCC2)C(=O)O[C@]1(O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)C(=O)O)C

InChI 1/C23H36N2O11/c1-4-13(20(30)31)24-10(2)19(29)25-14-8-6-5-7-12(14)9-15(25)21(32)36-23(22(33)34)18(28)17(27)16(26)11(3)35-23/h10-18,24,26-28H,4-9H2,1-3H3,(H,30,31)(H,33,34)/p-1/fC23H35N2O11/h24H/q-1

InChI_3D 1S/C23H36N2O11/c1-4-13(20(30)31)24-10(2)19(29)25-14-8-6-5-7-12(14)9-15(25)21(32)36-23(22(33)34)18(28)17(27)16(26)11(3)35-23/h10-18,24,26-28H,4-9H2,1-3H3,(H,30,31)(H,33,34)/p+1/t10-,11+,12+,13-,14-,15-,16+,17-,18+,23-/m0/s1

AuxInfo 1/1/N:19,20,18,21,5,6,7,8,9,22,16,11,23,12,10,14,13,15,3,4,1,2,17,25,24,34,33,35,28,29,32,26,27,31,30,36/E:(30,31)(33,34)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOO-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;;s1s9;s7s9;s8s11;;s13;s13;s14;s2s15;s16;;;s19;s3s20;s4s21;s3s10s12;s22s23;d1;d2;d3;d4;s16s17;s2;s4;s13;s14;s15;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s25;s33;s34;s35;s25;/rC:4.029,-.1668,0;5.6499,-1.4668,0;3.0028,2.268,0;4.5433,4.6401,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;4.4685,-3.9234,0;5.3939,-4.3025,0;4.3283,-2.9332,0;6.1872,-3.6852,0;5.1216,-2.3159,0;7.14,-3.3817,0;3.1493,6.3885,0;4.9591,2.6838,0;3.3572,5.4103,0;3.981,2.4759,0;3.5651,4.4322,0;2.6938,1.3169,0;3.773,3.454,0;4.98,.1422,0;5.1786,-.5848,0;2.3337,3.0111,0;4.8523,5.5912,0;6.0551,-2.6887,0;6.6493,-1.4997,0;5.2124,3.897,0;2.7196,-3.8606,0;4.4608,-5.783,0;3.8597,-2.0498,0;3.8211,-1.145,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;1.3035,.2497,0;1.7898,1.5029,0;4.3631,-4.4122,0;5.7645,-4.6381,0;3.8528,-3.0877,0;6.4202,-4.1275,0;6.9883,-2.9053,0;7.2917,-3.8581,0;7.6164,-3.23,0;3.6383,6.4924,0;2.6602,6.2845,0;3.0453,6.8775,0;5.0631,2.1947,0;4.8551,3.1729,0;5.4482,2.7878,0;2.8681,5.3064,0;3.8463,5.5143,0;4.0849,1.9868,0;3.076,4.3282,0;4.2621,3.558,0;2.4542,-4.2844,0;4.6938,-6.2253,0;3.36,-2.0319,0;3.284,3.3501,0;

Duplicates ChEBI185721_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185721_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185721_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185721_s0_p7.sdf

Formula	C₂₃H₃₅N₂O₁₁
MW	515.54
InChIKey	DCYRDAKXQLERQS-GFHFULCVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.62
logP	-2.2754
PSA	207.74
MR	126.84
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-519.32675
PM7_Total_Energy_ev	-6921.09191
PM7_Electronic_Energy_ev	-69922.52791
PM7_Dipole_Debye	12.95868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.041
PM7_LUMO_Energy_ev	2.078
PM7_COSMO_Area_square_ang	449.54
PM7_COSMO_Volue_cubic_ang	602.34
PM7_Electron_Affinity_ev	-2.078
PM7_Ionization_Energy_ev	6.041
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-1.9815
PM7_Electronigativity_ev	1.9815
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	0.48359924251755143
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{a}~{R},7~{a}~{S})-1-[(2~{S})-2-[[(1~{S})-1-carboxylatopropyl]ammonio]propanoyl]-2,3,3~{a},4,5,6,7,7~{a}-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-carboxylate
SMILES	C(=O)(C1CC2CCCCC2N1C(=O)C(C)[NH2+]C(C(=O)[O-])CC)OC3(C(C(C(C(O3)C)O)O)O)C(=O)[O-]
Canonical_SMILES	CC[C@@H](C(=O)O)[NH2+][C@H](C(=O)N1[C@@H](C[C@@H]2[C@@H]1CCCC2)C(=O)O[C@]1(O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)C(=O)O)C
InChI	1/C23H36N2O11/c1-4-13(20(30)31)24-10(2)19(29)25-14-8-6-5-7-12(14)9-15(25)21(32)36-23(22(33)34)18(28)17(27)16(26)11(3)35-23/h10-18,24,26-28H,4-9H2,1-3H3,(H,30,31)(H,33,34)/p-1/fC23H35N2O11/h24H/q-1
InChI_3D	1S/C23H36N2O11/c1-4-13(20(30)31)24-10(2)19(29)25-14-8-6-5-7-12(14)9-15(25)21(32)36-23(22(33)34)18(28)17(27)16(26)11(3)35-23/h10-18,24,26-28H,4-9H2,1-3H3,(H,30,31)(H,33,34)/p+1/t10-,11+,12+,13-,14-,15-,16+,17-,18+,23-/m0/s1
AuxInfo	1/1/N:19,20,18,21,5,6,7,8,9,22,16,11,23,12,10,14,13,15,3,4,1,2,17,25,24,34,33,35,28,29,32,26,27,31,30,36/E:(30,31)(33,34)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOO-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;;s1s9;s7s9;s8s11;;s13;s13;s14;s2s15;s16;;;s19;s3s20;s4s21;s3s10s12;s22s23;d1;d2;d3;d4;s16s17;s2;s4;s13;s14;s15;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s25;s33;s34;s35;s25;/rC:4.029,-.1668,0;5.6499,-1.4668,0;3.0028,2.268,0;4.5433,4.6401,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;4.4685,-3.9234,0;5.3939,-4.3025,0;4.3283,-2.9332,0;6.1872,-3.6852,0;5.1216,-2.3159,0;7.14,-3.3817,0;3.1493,6.3885,0;4.9591,2.6838,0;3.3572,5.4103,0;3.981,2.4759,0;3.5651,4.4322,0;2.6938,1.3169,0;3.773,3.454,0;4.98,.1422,0;5.1786,-.5848,0;2.3337,3.0111,0;4.8523,5.5912,0;6.0551,-2.6887,0;6.6493,-1.4997,0;5.2124,3.897,0;2.7196,-3.8606,0;4.4608,-5.783,0;3.8597,-2.0498,0;3.8211,-1.145,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;1.3035,.2497,0;1.7898,1.5029,0;4.3631,-4.4122,0;5.7645,-4.6381,0;3.8528,-3.0877,0;6.4202,-4.1275,0;6.9883,-2.9053,0;7.2917,-3.8581,0;7.6164,-3.23,0;3.6383,6.4924,0;2.6602,6.2845,0;3.0453,6.8775,0;5.0631,2.1947,0;4.8551,3.1729,0;5.4482,2.7878,0;2.8681,5.3064,0;3.8463,5.5143,0;4.0849,1.9868,0;3.076,4.3282,0;4.2621,3.558,0;2.4542,-4.2844,0;4.6938,-6.2253,0;3.36,-2.0319,0;3.284,3.3501,0;
Duplicates	ChEBI185721_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185721_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185721_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185721_s0_p7.sdf