CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184391_s0 (99118)

Formula C₁₅H₁₆O₁₁

MW 372.28

InChIKey RRUQVLJHTGGMEB-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.95

logP -1.748

PSA 194.21

MR 81.7642

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.57977

PM7_Total_Energy_ev -5305.93317

PM7_Electronic_Energy_ev -36452.62506

PM7_Dipole_Debye 4.83739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -1.162

PM7_COSMO_Area_square_ang 356.14

PM7_COSMO_Volue_cubic_ang 390.09

PM7_Electron_Affinity_ev 1.162

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -5.1095

PM7_Electronigativity_ev 5.1095

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 3.3067752058264723

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(~{E})-3-(2,4,5-trihydroxyphenyl)prop-2-enoyl]oxy-tetrahydropyran-2-carboxylic acid

SMILES c1c(c(cc(c1O)O)O)C=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES O=C(O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)/C=C/c1cc(O)c(cc1O)O

InChI 1/C15H16O11/c16-6-4-8(18)7(17)3-5(6)1-2-9(19)25-15-12(22)10(20)11(21)13(26-15)14(23)24/h1-4,10-13,15-18,20-22H,(H,23,24)/f/h23H

InChI_3D 1S/C15H16O11/c16-6-4-8(18)7(17)3-5(6)1-2-9(19)25-15-12(22)10(20)11(21)13(26-15)14(23)24/h1-4,10-13,15-18,20-22H,(H,23,24)/b2-1+/t10-,11-,12-,13-,15+/m0/s1

AuxInfo 1/1/N:7,8,1,2,3,5,4,6,9,13,12,14,11,10,15,20,19,21,16,24,23,25,17,22,26,18/E:(23,24)/F:7,8,1,2,3,5,4,6,9,13,12,14,11,10,15,20,19,21,16,24,23,25,22,17,26,18/rA:42cCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;w7;s8;;s10;s11;s12;s13;s14;d9;d10;s11s15;s4;s5;s6;s10;s12;s13;s14;s9s15;s1;s2;s7;s8;s11;s12;s13;s14;s15;s19;s20;s21;s22;s23;s24;s25;/rC:-.0169,6.6216,0;1.9586,6.965,0;.6251,5.8549,0;.3306,7.5648,0;1.6111,6.0218,0;1.3201,7.7413,0;.2794,4.9165,0;.9192,4.1479,0;.5734,3.2096,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.412,3.0398,0;-3.2346,1.9602,0;0,2.0104,0;-.3114,8.3315,0;2.2498,5.2523,0;1.6658,8.6796,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-.5095,6.536,0;2.4516,7.0484,0;-.2134,4.8316,0;1.4119,4.2328,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.8039,8.2451,0;2.7426,5.3364,0;1.346,9.0639,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI184391_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184391_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184391_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184391_s0.sdf

Formula	C₁₅H₁₆O₁₁
MW	372.28
InChIKey	RRUQVLJHTGGMEB-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.95
logP	-1.748
PSA	194.21
MR	81.7642
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.57977
PM7_Total_Energy_ev	-5305.93317
PM7_Electronic_Energy_ev	-36452.62506
PM7_Dipole_Debye	4.83739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-1.162
PM7_COSMO_Area_square_ang	356.14
PM7_COSMO_Volue_cubic_ang	390.09
PM7_Electron_Affinity_ev	1.162
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-5.1095
PM7_Electronigativity_ev	5.1095
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	3.3067752058264723
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(~{E})-3-(2,4,5-trihydroxyphenyl)prop-2-enoyl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c(c(cc(c1O)O)O)C=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	O=C(O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)/C=C/c1cc(O)c(cc1O)O
InChI	1/C15H16O11/c16-6-4-8(18)7(17)3-5(6)1-2-9(19)25-15-12(22)10(20)11(21)13(26-15)14(23)24/h1-4,10-13,15-18,20-22H,(H,23,24)/f/h23H
InChI_3D	1S/C15H16O11/c16-6-4-8(18)7(17)3-5(6)1-2-9(19)25-15-12(22)10(20)11(21)13(26-15)14(23)24/h1-4,10-13,15-18,20-22H,(H,23,24)/b2-1+/t10-,11-,12-,13-,15+/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,5,4,6,9,13,12,14,11,10,15,20,19,21,16,24,23,25,17,22,26,18/E:(23,24)/F:7,8,1,2,3,5,4,6,9,13,12,14,11,10,15,20,19,21,16,24,23,25,22,17,26,18/rA:42cCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;w7;s8;;s10;s11;s12;s13;s14;d9;d10;s11s15;s4;s5;s6;s10;s12;s13;s14;s9s15;s1;s2;s7;s8;s11;s12;s13;s14;s15;s19;s20;s21;s22;s23;s24;s25;/rC:-.0169,6.6216,0;1.9586,6.965,0;.6251,5.8549,0;.3306,7.5648,0;1.6111,6.0218,0;1.3201,7.7413,0;.2794,4.9165,0;.9192,4.1479,0;.5734,3.2096,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.412,3.0398,0;-3.2346,1.9602,0;0,2.0104,0;-.3114,8.3315,0;2.2498,5.2523,0;1.6658,8.6796,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-.5095,6.536,0;2.4516,7.0484,0;-.2134,4.8316,0;1.4119,4.2328,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.8039,8.2451,0;2.7426,5.3364,0;1.346,9.0639,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI184391_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184391_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184391_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184391_s0.sdf