CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17990 (6757)

Formula C₁₆H₁₉NO₇

MW 337.33

InChIKey HHDMMUWDSFASNB-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 2

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP -0.9465

PSA 132.24

MR 81.8169

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.14382

PM7_Total_Energy_ev -4474.2688

PM7_Electronic_Energy_ev -32585.68265

PM7_Dipole_Debye 3.17076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.404

PM7_LUMO_Energy_ev -0.062

PM7_COSMO_Area_square_ang 336.17

PM7_COSMO_Volue_cubic_ang 380.85

PM7_Electron_Affinity_ev 0.062

PM7_Ionization_Energy_ev 8.404

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -4.233

PM7_Electronigativity_ev 4.233

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 2.147960800767202

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

SMILES c1ccc2c(c1)c(c[nH]2)CC(=O)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)Cc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2

InChI_3D 1S/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1

AuxInfo 1/0/N:1,2,3,4,15,5,16,7,6,8,13,9,11,10,12,14,17,23,18,21,20,22,19,24/rA:43cCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s10;s10;s11;s12;s7s9;s13;s5s8;d9;s13s14;s10;s11;s12;s16;s9s14;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;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;4.8471,-5.091,0;3.8577,-5.2368,0;5.2208,-4.1634,0;3.2358,-4.4472,0;4.5988,-3.3737,0;3.0028,-1.2636,0;2.0725,-5.7545,0;2.6938,1.3169,0;2.6426,-2.9578,0;3.6032,-3.5116,0;6.5599,-5.4498,0;4.4082,-6.898,0;6.388,-2.8595,0;1.4077,-6.5015,0;4.2899,-2.4226,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.8321,-5.5907,0;3.4174,-5.4737,0;5.6453,-4.4275,0;2.8097,-4.1855,0;5.0399,-3.1381,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.446,-6.0869,0;1.6989,-5.4221,0;2.8483,1.7924,0;6.7158,-5.9249,0;4.0758,-7.2715,0;6.8773,-2.962,0;1.565,-6.9761,0;

Duplicates ChEBI17990

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17990.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17990.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17990.sdf

Formula	C₁₆H₁₉NO₇
MW	337.33
InChIKey	HHDMMUWDSFASNB-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	2
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	-0.9465
PSA	132.24
MR	81.8169
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.14382
PM7_Total_Energy_ev	-4474.2688
PM7_Electronic_Energy_ev	-32585.68265
PM7_Dipole_Debye	3.17076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.404
PM7_LUMO_Energy_ev	-0.062
PM7_COSMO_Area_square_ang	336.17
PM7_COSMO_Volue_cubic_ang	380.85
PM7_Electron_Affinity_ev	0.062
PM7_Ionization_Energy_ev	8.404
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-4.233
PM7_Electronigativity_ev	4.233
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	2.147960800767202
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 2-(1~{H}-indol-3-yl)acetate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=O)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)Cc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2
InChI_3D	1S/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1
AuxInfo	1/0/N:1,2,3,4,15,5,16,7,6,8,13,9,11,10,12,14,17,23,18,21,20,22,19,24/rA:43cCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s10;s10;s11;s12;s7s9;s13;s5s8;d9;s13s14;s10;s11;s12;s16;s9s14;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;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;4.8471,-5.091,0;3.8577,-5.2368,0;5.2208,-4.1634,0;3.2358,-4.4472,0;4.5988,-3.3737,0;3.0028,-1.2636,0;2.0725,-5.7545,0;2.6938,1.3169,0;2.6426,-2.9578,0;3.6032,-3.5116,0;6.5599,-5.4498,0;4.4082,-6.898,0;6.388,-2.8595,0;1.4077,-6.5015,0;4.2899,-2.4226,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.8321,-5.5907,0;3.4174,-5.4737,0;5.6453,-4.4275,0;2.8097,-4.1855,0;5.0399,-3.1381,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.446,-6.0869,0;1.6989,-5.4221,0;2.8483,1.7924,0;6.7158,-5.9249,0;4.0758,-7.2715,0;6.8773,-2.962,0;1.565,-6.9761,0;
Duplicates	ChEBI17990
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17990.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17990.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17990.sdf