CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15711 (5102)

Formula C₁₆H₁₉NO₇

MW 337.33

InChIKey XUACNUJFOIKYPQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -1.54

logP -1.5597

PSA 143.24

MR 81.8937

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.49292

PM7_Total_Energy_ev -4475.06476

PM7_Electronic_Energy_ev -33178.8568

PM7_Dipole_Debye 1.3544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev -0.132

PM7_COSMO_Area_square_ang 327.76

PM7_COSMO_Volue_cubic_ang 381.48

PM7_Electron_Affinity_ev 0.132

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -4.307

PM7_Electronigativity_ev 4.307

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 2.221586706586826

OPENEYE_Name [(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1~{H}-indol-3-yl)acetate

SMILES c1ccc2c(c1)c(c[nH]2)CC(=O)OC3C(C(C(C(C3O)O)O)O)O

Canonical_SMILES O=C(Cc1c[nH]c2c1cccc2)O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2

InChI_3D 1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m1/s1

AuxInfo 1/0/N:1,2,3,4,16,5,7,6,8,9,10,11,12,13,14,15,17,18,19,20,21,22,23,24/E:(12,13)(14,15)(20,21)(22,23)/rA:43cCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s10;s10;s11;s12;s13s14;s7s9;s5s8;d9;s10;s11;s12;s13;s14;s9s15;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s15;s16;s16;s17;s19;s20;s21;s22;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;6.5375,-5.1491,0;6.5734,-4.1497,0;5.6568,-5.6228,0;5.7199,-3.6186,0;4.8034,-5.0918,0;4.8306,-4.087,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;7.0831,-6.8118,0;8.2852,-4.5135,0;4.4896,-6.9267,0;6.891,-2.3182,0;3.0895,-4.7379,0;4.2899,-2.4226,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.0326,-5.079,0;6.7603,-3.6859,0;5.9662,-6.0156,0;5.4129,-3.224,0;4.6179,-5.5561,0;4.3357,-4.1585,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;7.5725,-6.9144,0;8.6197,-4.142,0;4.6455,-7.4018,0;6.7365,-1.8426,0;2.7571,-5.1115,0;

Duplicates ChEBI15711;ChEBI52044;ChEBI167913

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15711.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15711.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15711.sdf

Formula	C₁₆H₁₉NO₇
MW	337.33
InChIKey	XUACNUJFOIKYPQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-1.54
logP	-1.5597
PSA	143.24
MR	81.8937
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.49292
PM7_Total_Energy_ev	-4475.06476
PM7_Electronic_Energy_ev	-33178.8568
PM7_Dipole_Debye	1.3544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	-0.132
PM7_COSMO_Area_square_ang	327.76
PM7_COSMO_Volue_cubic_ang	381.48
PM7_Electron_Affinity_ev	0.132
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-4.307
PM7_Electronigativity_ev	4.307
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	2.221586706586826
OPENEYE_Name	[(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1~{H}-indol-3-yl)acetate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=O)OC3C(C(C(C(C3O)O)O)O)O
Canonical_SMILES	O=C(Cc1c[nH]c2c1cccc2)O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2
InChI_3D	1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m1/s1
AuxInfo	1/0/N:1,2,3,4,16,5,7,6,8,9,10,11,12,13,14,15,17,18,19,20,21,22,23,24/E:(12,13)(14,15)(20,21)(22,23)/rA:43cCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s10;s10;s11;s12;s13s14;s7s9;s5s8;d9;s10;s11;s12;s13;s14;s9s15;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s15;s16;s16;s17;s19;s20;s21;s22;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;6.5375,-5.1491,0;6.5734,-4.1497,0;5.6568,-5.6228,0;5.7199,-3.6186,0;4.8034,-5.0918,0;4.8306,-4.087,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;7.0831,-6.8118,0;8.2852,-4.5135,0;4.4896,-6.9267,0;6.891,-2.3182,0;3.0895,-4.7379,0;4.2899,-2.4226,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.0326,-5.079,0;6.7603,-3.6859,0;5.9662,-6.0156,0;5.4129,-3.224,0;4.6179,-5.5561,0;4.3357,-4.1585,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;7.5725,-6.9144,0;8.6197,-4.142,0;4.6455,-7.4018,0;6.7365,-1.8426,0;2.7571,-5.1115,0;
Duplicates	ChEBI15711;ChEBI52044;ChEBI167913
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15711.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15711.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15711.sdf