CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190993_s0 (104859)

Formula C₂₃H₃₀O₁₂

MW 498.48

InChIKey QIYRQEHCCPTEPY-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.36

logP 0.023

PSA 203.44

MR 118.398

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -489.10683

PM7_Total_Energy_ev -6773.79337

PM7_Electronic_Energy_ev -61138.4397

PM7_Dipole_Debye 2.61056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -0.88

PM7_COSMO_Area_square_ang 459.24

PM7_COSMO_Volue_cubic_ang 573.77

PM7_Electron_Affinity_ev 0.88

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -5.0345

PM7_Electronigativity_ev 5.0345

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 3.0504501444217116

OPENEYE_Name 3,4-dihydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(4~{S})-4-(1-hydroxy-1-methyl-ethyl)cyclohexene-1-carbonyl]oxymethyl]tetrahydropyran-2-yl]oxy-benzoic acid

SMILES c1c(cc(c(c1O)O)OC2C(C(C(C(O2)COC(=O)C3=CCC(CC3)C(C)(C)O)O)O)O)C(=O)O

Canonical_SMILES O[C@@H]1[C@@H](COC(=O)C2=CC[C@H](CC2)C(O)(C)C)O[C@H]([C@@H]([C@H]1O)O)Oc1cc(cc(c1O)O)C(=O)O

InChI 1/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)21(31)33-9-15-17(26)18(27)19(28)22(35-15)34-14-8-11(20(29)30)7-13(24)16(14)25/h3,7-8,12,15,17-19,22,24-28,32H,4-6,9H2,1-2H3,(H,29,30)/f/h29H

InChI_3D 1S/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)21(31)33-9-15-17(26)18(27)19(28)22(35-15)34-14-8-11(20(29)30)7-13(24)16(14)25/h3,7-8,12,15,17-19,22,24-28,32H,4-6,9H2,1-2H3,(H,29,30)/t12-,15-,17-,18+,19-,22-/m1/s1

AuxInfo 1/1/N:20,21,7,12,11,13,1,2,22,8,3,14,4,5,18,6,16,15,17,9,10,19,23,27,28,31,30,32,24,29,25,33,35,34,26/E:(1,2)(29,30)/F:20,21,7,12,11,13,1,2,22,8,3,14,4,5,18,6,16,15,17,9,10,19,23,27,28,31,30,32,29,24,25,33,35,34,26/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s3;s8;s7;s8;s12;s11s13;;s15;s15;s16;s17;;;s18;s14s20s21;d9;d10;s18s19;s4;s6;s9;s15;s16;s17;s23;s5s19;s10s22;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s27;s28;s29;s30;s31;s32;s33;/rC:4.1762,2.9424,0;2.8395,1.8364,0;3.825,2.0061,0;3.5354,3.7169,0;2.1987,2.6108,0;2.5434,3.555,0;-4.4285,3.657,0;-3.4435,3.4843,0;4.4625,1.2356,0;-2.8037,4.2529,0;-5.0716,2.8844,0;-3.095,2.547,0;-3.7381,1.7744,0;-4.7297,1.9392,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.2769,.6475,0;-7.4369,1.4564,0;-1.4725,3.1448,0;-6.4525,1.6319,0;5.4485,1.4025,0;-3.1494,5.1912,0;0,2.0104,0;3.8867,4.6532,0;1.9059,4.3255,0;4.114,.2983,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-6.6281,2.6164,0;1.2132,2.441,0;-1.8182,4.0831,0;4.6694,3.0251,0;2.666,1.3674,0;-4.6007,4.1264,0;-5.3937,3.2668,0;-5.5046,2.6344,0;-2.7718,2.1655,0;-2.6635,2.7995,0;-3.9054,1.3032,0;-3.3036,1.527,0;-4.7267,1.4392,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-6.7691,.5597,0;-6.1891,.1552,0;-5.7847,.7353,0;-7.5247,1.9486,0;-7.3491,.9641,0;-7.9292,1.3686,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.3799,4.7351,0;2.0801,4.7941,0;4.4328,-.0869,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-7.0982,2.7865,0;

Duplicates ChEBI190993_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190993_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190993_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190993_s0.sdf

Formula	C₂₃H₃₀O₁₂
MW	498.48
InChIKey	QIYRQEHCCPTEPY-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.36
logP	0.023
PSA	203.44
MR	118.398
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-489.10683
PM7_Total_Energy_ev	-6773.79337
PM7_Electronic_Energy_ev	-61138.4397
PM7_Dipole_Debye	2.61056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-0.88
PM7_COSMO_Area_square_ang	459.24
PM7_COSMO_Volue_cubic_ang	573.77
PM7_Electron_Affinity_ev	0.88
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-5.0345
PM7_Electronigativity_ev	5.0345
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	3.0504501444217116
OPENEYE_Name	3,4-dihydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(4~{S})-4-(1-hydroxy-1-methyl-ethyl)cyclohexene-1-carbonyl]oxymethyl]tetrahydropyran-2-yl]oxy-benzoic acid
SMILES	c1c(cc(c(c1O)O)OC2C(C(C(C(O2)COC(=O)C3=CCC(CC3)C(C)(C)O)O)O)O)C(=O)O
Canonical_SMILES	O[C@@H]1[C@@H](COC(=O)C2=CC[C@H](CC2)C(O)(C)C)O[C@H]([C@@H]([C@H]1O)O)Oc1cc(cc(c1O)O)C(=O)O
InChI	1/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)21(31)33-9-15-17(26)18(27)19(28)22(35-15)34-14-8-11(20(29)30)7-13(24)16(14)25/h3,7-8,12,15,17-19,22,24-28,32H,4-6,9H2,1-2H3,(H,29,30)/f/h29H
InChI_3D	1S/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)21(31)33-9-15-17(26)18(27)19(28)22(35-15)34-14-8-11(20(29)30)7-13(24)16(14)25/h3,7-8,12,15,17-19,22,24-28,32H,4-6,9H2,1-2H3,(H,29,30)/t12-,15-,17-,18+,19-,22-/m1/s1
AuxInfo	1/1/N:20,21,7,12,11,13,1,2,22,8,3,14,4,5,18,6,16,15,17,9,10,19,23,27,28,31,30,32,24,29,25,33,35,34,26/E:(1,2)(29,30)/F:20,21,7,12,11,13,1,2,22,8,3,14,4,5,18,6,16,15,17,9,10,19,23,27,28,31,30,32,29,24,25,33,35,34,26/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s3;s8;s7;s8;s12;s11s13;;s15;s15;s16;s17;;;s18;s14s20s21;d9;d10;s18s19;s4;s6;s9;s15;s16;s17;s23;s5s19;s10s22;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s27;s28;s29;s30;s31;s32;s33;/rC:4.1762,2.9424,0;2.8395,1.8364,0;3.825,2.0061,0;3.5354,3.7169,0;2.1987,2.6108,0;2.5434,3.555,0;-4.4285,3.657,0;-3.4435,3.4843,0;4.4625,1.2356,0;-2.8037,4.2529,0;-5.0716,2.8844,0;-3.095,2.547,0;-3.7381,1.7744,0;-4.7297,1.9392,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.2769,.6475,0;-7.4369,1.4564,0;-1.4725,3.1448,0;-6.4525,1.6319,0;5.4485,1.4025,0;-3.1494,5.1912,0;0,2.0104,0;3.8867,4.6532,0;1.9059,4.3255,0;4.114,.2983,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-6.6281,2.6164,0;1.2132,2.441,0;-1.8182,4.0831,0;4.6694,3.0251,0;2.666,1.3674,0;-4.6007,4.1264,0;-5.3937,3.2668,0;-5.5046,2.6344,0;-2.7718,2.1655,0;-2.6635,2.7995,0;-3.9054,1.3032,0;-3.3036,1.527,0;-4.7267,1.4392,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-6.7691,.5597,0;-6.1891,.1552,0;-5.7847,.7353,0;-7.5247,1.9486,0;-7.3491,.9641,0;-7.9292,1.3686,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.3799,4.7351,0;2.0801,4.7941,0;4.4328,-.0869,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-7.0982,2.7865,0;
Duplicates	ChEBI190993_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190993_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190993_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190993_s0.sdf