CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193347_s0 (106696)

Formula C₂₄H₂₂O₁₂

MW 502.43

InChIKey VQHGSFNSQPSCTP-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.91

logP 0.4691

PSA 204.19

MR 119.732

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -407.82611

PM7_Total_Energy_ev -6786.58983

PM7_Electronic_Energy_ev -62124.58517

PM7_Dipole_Debye 1.56456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 427.14

PM7_COSMO_Volue_cubic_ang 543.99

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 2.975767963345066

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{R})-1-(3,4-dihydroxybenzoyl)-2-(4-methoxybenzofuran-5-yl)-2-oxo-ethyl]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc2c(cco2)c(c1C(=O)C(C(=O)c3ccc(c(c3)O)O)C4C(C(C(C(O4)C(=O)O)O)O)O)OC

Canonical_SMILES COc1c(ccc2c1cco2)C(=O)[C@@H](C(=O)c1ccc(c(c1)O)O)[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H22O12/c1-34-21-10-6-7-35-14(10)5-3-11(21)17(28)15(16(27)9-2-4-12(25)13(26)8-9)22-19(30)18(29)20(31)23(36-22)24(32)33/h2-8,15,18-20,22-23,25-26,29-31H,1H3,(H,32,33)/f/h32H

InChI_3D 1S/C24H22O12/c1-34-21-10-6-7-35-14(10)5-3-11(21)17(28)15(16(27)9-2-4-12(25)13(26)8-9)22-19(30)18(29)20(31)23(36-22)24(32)33/h2-8,15,18-20,22-23,25-26,29-31H,1H3,(H,32,33)/t15-,18+,19+,20+,22-,23+/m1/s1

AuxInfo 1/1/N:23,2,1,4,3,5,7,6,9,8,10,12,13,11,24,15,16,20,21,19,14,22,18,17,30,31,25,26,34,35,33,27,32,36,28,29/E:(32,33)/F:23,2,1,4,3,5,7,6,9,8,10,12,13,11,24,15,16,20,21,19,14,22,18,17,30,31,25,26,34,35,33,32,27,36,28,29/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s5;s2d6;s1;s3d8;s4;s6d12;s8d10;s9;s10;;s17;s18;s19;s20;s21;;s15s16s22;d15;d16;d17;s7s11;s18s22;s12;s13;s17;s19;s20;s21;s14s23;s1;s2;s3;s4;s5;s6;s7;s18;s19;s20;s21;s22;s23;s23;s23;s24;s30;s31;s32;s33;s34;s35;/rC:0,1.0058,0;-.3536,-2.3835,0;.868,1.5138,0;.1515,-3.2467,0;2.6938,-.3125,0;-1.8537,-3.2555,0;3.2858,.5023,0;1.736,-.0012,0;-1.3536,-2.3835,0;;1.736,1.0058,0;-.3486,-4.1187,0;-1.3537,-4.1275,0;.868,-.4978,0;-2.2308,-.8693,0;-.8653,-.5013,0;-2.9696,4.3305,0;-2.9568,2.5805,0;-3.9476,2.7498,0;-4.5841,1.9784,0;-4.2397,1.0395,0;-3.2489,.8703,0;1.7332,-1.9983,0;-1.732,-.0025,0;-3.2308,-.8707,0;-.8639,-1.5013,0;-2.1073,4.8368,0;2.6938,1.3169,0;-2.6024,1.64,0;.1564,-4.9817,0;-1.8512,-4.995,0;-3.8393,4.8241,0;-5.4695,3.6137,0;-6.0957,1.0967,0;-4.232,-.7105,0;.8675,-1.4978,0;-.4337,1.2545,0;-.1048,-1.9498,0;.868,2.0138,0;.6514,-3.2445,0;2.8483,-.788,0;-2.3537,-3.2555,0;3.7858,.5023,0;-2.4652,2.6719,0;-3.7796,3.2207,0;-4.9079,2.3594,0;-4.7318,.951,0;-3.4183,.3999,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;-1.4827,.4309,0;.6564,-4.9788,0;-1.6,-5.4273,0;-3.843,5.3241,0;-5.4732,4.1136,0;-6.5298,1.3448,0;-4.6639,-.9624,0;

Duplicates ChEBI193347_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193347_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193347_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193347_s0.sdf

Formula	C₂₄H₂₂O₁₂
MW	502.43
InChIKey	VQHGSFNSQPSCTP-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.91
logP	0.4691
PSA	204.19
MR	119.732
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-407.82611
PM7_Total_Energy_ev	-6786.58983
PM7_Electronic_Energy_ev	-62124.58517
PM7_Dipole_Debye	1.56456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	427.14
PM7_COSMO_Volue_cubic_ang	543.99
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	2.975767963345066
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{R})-1-(3,4-dihydroxybenzoyl)-2-(4-methoxybenzofuran-5-yl)-2-oxo-ethyl]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc2c(cco2)c(c1C(=O)C(C(=O)c3ccc(c(c3)O)O)C4C(C(C(C(O4)C(=O)O)O)O)O)OC
Canonical_SMILES	COc1c(ccc2c1cco2)C(=O)[C@@H](C(=O)c1ccc(c(c1)O)O)[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H22O12/c1-34-21-10-6-7-35-14(10)5-3-11(21)17(28)15(16(27)9-2-4-12(25)13(26)8-9)22-19(30)18(29)20(31)23(36-22)24(32)33/h2-8,15,18-20,22-23,25-26,29-31H,1H3,(H,32,33)/f/h32H
InChI_3D	1S/C24H22O12/c1-34-21-10-6-7-35-14(10)5-3-11(21)17(28)15(16(27)9-2-4-12(25)13(26)8-9)22-19(30)18(29)20(31)23(36-22)24(32)33/h2-8,15,18-20,22-23,25-26,29-31H,1H3,(H,32,33)/t15-,18+,19+,20+,22-,23+/m1/s1
AuxInfo	1/1/N:23,2,1,4,3,5,7,6,9,8,10,12,13,11,24,15,16,20,21,19,14,22,18,17,30,31,25,26,34,35,33,27,32,36,28,29/E:(32,33)/F:23,2,1,4,3,5,7,6,9,8,10,12,13,11,24,15,16,20,21,19,14,22,18,17,30,31,25,26,34,35,33,32,27,36,28,29/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s5;s2d6;s1;s3d8;s4;s6d12;s8d10;s9;s10;;s17;s18;s19;s20;s21;;s15s16s22;d15;d16;d17;s7s11;s18s22;s12;s13;s17;s19;s20;s21;s14s23;s1;s2;s3;s4;s5;s6;s7;s18;s19;s20;s21;s22;s23;s23;s23;s24;s30;s31;s32;s33;s34;s35;/rC:0,1.0058,0;-.3536,-2.3835,0;.868,1.5138,0;.1515,-3.2467,0;2.6938,-.3125,0;-1.8537,-3.2555,0;3.2858,.5023,0;1.736,-.0012,0;-1.3536,-2.3835,0;;1.736,1.0058,0;-.3486,-4.1187,0;-1.3537,-4.1275,0;.868,-.4978,0;-2.2308,-.8693,0;-.8653,-.5013,0;-2.9696,4.3305,0;-2.9568,2.5805,0;-3.9476,2.7498,0;-4.5841,1.9784,0;-4.2397,1.0395,0;-3.2489,.8703,0;1.7332,-1.9983,0;-1.732,-.0025,0;-3.2308,-.8707,0;-.8639,-1.5013,0;-2.1073,4.8368,0;2.6938,1.3169,0;-2.6024,1.64,0;.1564,-4.9817,0;-1.8512,-4.995,0;-3.8393,4.8241,0;-5.4695,3.6137,0;-6.0957,1.0967,0;-4.232,-.7105,0;.8675,-1.4978,0;-.4337,1.2545,0;-.1048,-1.9498,0;.868,2.0138,0;.6514,-3.2445,0;2.8483,-.788,0;-2.3537,-3.2555,0;3.7858,.5023,0;-2.4652,2.6719,0;-3.7796,3.2207,0;-4.9079,2.3594,0;-4.7318,.951,0;-3.4183,.3999,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;-1.4827,.4309,0;.6564,-4.9788,0;-1.6,-5.4273,0;-3.843,5.3241,0;-5.4732,4.1136,0;-6.5298,1.3448,0;-4.6639,-.9624,0;
Duplicates	ChEBI193347_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193347_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193347_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193347_s0.sdf