CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190080_s0 (104180)

Formula C₃₂H₃₂O₁₂

MW 608.6

InChIKey AHLBWJHZDLMJOJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.43

logP 2.6327

PSA 189.28

MR 155.231

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -414.00796

PM7_Total_Energy_ev -7904.8016

PM7_Electronic_Energy_ev -79870.09885

PM7_Dipole_Debye 3.2396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 554.75

PM7_COSMO_Volue_cubic_ang 711.1

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 3.036057894736842

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-2-[4-(3-oxobutyl)phenoxy]-6-[[(~{E})-3-phenylprop-2-enoyl]oxymethyl]tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate

SMILES c1ccc(cc1)C=CC(=O)OCC2C(C(C(C(O2)Oc3ccc(cc3)CCC(=O)C)OC(=O)c4cc(c(c(c4)O)O)O)O)O

Canonical_SMILES O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](Oc2ccc(cc2)CCC(=O)C)[C@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI 1/C32H32O12/c1-18(33)7-8-20-9-12-22(13-10-20)42-32-30(44-31(40)21-15-23(34)27(37)24(35)16-21)29(39)28(38)25(43-32)17-41-26(36)14-11-19-5-3-2-4-6-19/h2-6,9-16,25,28-30,32,34-35,37-39H,7-8,17H2,1H3

InChI_3D 1S/C32H32O12/c1-18(33)7-8-20-9-12-22(13-10-20)42-32-30(44-31(40)21-15-23(34)27(37)24(35)16-21)29(39)28(38)25(43-32)17-41-26(36)14-11-19-5-3-2-4-6-19/h2-6,9-16,25,28-30,32,34-35,37-39H,7-8,17H2,1H3/b14-11+/t25-,28-,29+,30+,32-/m1/s1

AuxInfo 1/0/N:29,1,2,3,4,5,31,30,6,7,19,8,9,20,10,11,32,23,12,14,13,15,16,17,27,22,18,25,24,26,21,28,35,37,38,34,39,41,40,33,44,42,36,43/E:(3,4)(5,6)(9,10)(12,13)(15,16)(23,24)(34,35)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11;s6d7;s8d9;s10;d11;d16s17;s12;w19;s13;s20;;;s24;s24;s25;s26;s23;s14;s23s30;s27;d21;d22;d23;s27s28;s16;s17;s18;s24;s25;s15s28;s21s26;s22s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;s39;s40;s41;/rC:-8.2032,-1.5651,0;-7.8658,-.6237,0;-7.5611,-2.3317,0;-6.8762,-.4472,0;-6.5715,-2.1552,0;-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;.4355,4.7312,0;4.5584,1.1461,0;4.8581,-.5628,0;-6.224,-1.2121,0;4.2182,.2057,0;-1.1926,5.3312,0;.0936,3.786,0;5.5485,1.3197,0;5.8482,-.3892,0;6.1984,.5529,0;-5.2396,-1.0365,0;-4.8994,-.0961,0;3.2333,.0331,0;-3.9149,.0795,0;-3.3695,4.8202,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3078,5.1659,0;-1.8323,6.0997,0;-2.6009,5.46,0;-2.5903,1.1954,0;2.8903,-.9063,0;-3.2707,-.6853,0;-3.1997,3.8347,0;0,2.0104,0;5.8887,2.2601,0;6.4879,-1.1578,0;7.1834,.7256,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2132,2.441,0;2.5912,.7997,0;-3.5748,1.0198,0;-8.6954,-1.6528,0;-8.1885,-.2418,0;-7.7319,-2.8017,0;-6.7075,.0235,0;-6.2505,-2.5386,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;.928,4.8176,0;4.2369,1.529,0;4.6859,-1.0322,0;-4.9174,-1.4189,0;-5.2216,.2863,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.4807,4.6967,0;-4.135,5.6351,0;-4.777,5.3388,0;-1.4481,6.4196,0;-2.1522,6.484,0;-2.281,5.0757,0;-2.9208,5.8442,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.5665,2.6425,0;6.3151,-1.6269,0;7.3549,1.1953,0;.9521,-1.8113,0;-1.1407,-1.5305,0;

Duplicates ChEBI190080_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190080_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190080_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190080_s0.sdf

Formula	C₃₂H₃₂O₁₂
MW	608.6
InChIKey	AHLBWJHZDLMJOJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.43
logP	2.6327
PSA	189.28
MR	155.231
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-414.00796
PM7_Total_Energy_ev	-7904.8016
PM7_Electronic_Energy_ev	-79870.09885
PM7_Dipole_Debye	3.2396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	554.75
PM7_COSMO_Volue_cubic_ang	711.1
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	3.036057894736842
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-2-[4-(3-oxobutyl)phenoxy]-6-[[(~{E})-3-phenylprop-2-enoyl]oxymethyl]tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate
SMILES	c1ccc(cc1)C=CC(=O)OCC2C(C(C(C(O2)Oc3ccc(cc3)CCC(=O)C)OC(=O)c4cc(c(c(c4)O)O)O)O)O
Canonical_SMILES	O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](Oc2ccc(cc2)CCC(=O)C)[C@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C32H32O12/c1-18(33)7-8-20-9-12-22(13-10-20)42-32-30(44-31(40)21-15-23(34)27(37)24(35)16-21)29(39)28(38)25(43-32)17-41-26(36)14-11-19-5-3-2-4-6-19/h2-6,9-16,25,28-30,32,34-35,37-39H,7-8,17H2,1H3
InChI_3D	1S/C32H32O12/c1-18(33)7-8-20-9-12-22(13-10-20)42-32-30(44-31(40)21-15-23(34)27(37)24(35)16-21)29(39)28(38)25(43-32)17-41-26(36)14-11-19-5-3-2-4-6-19/h2-6,9-16,25,28-30,32,34-35,37-39H,7-8,17H2,1H3/b14-11+/t25-,28-,29+,30+,32-/m1/s1
AuxInfo	1/0/N:29,1,2,3,4,5,31,30,6,7,19,8,9,20,10,11,32,23,12,14,13,15,16,17,27,22,18,25,24,26,21,28,35,37,38,34,39,41,40,33,44,42,36,43/E:(3,4)(5,6)(9,10)(12,13)(15,16)(23,24)(34,35)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11;s6d7;s8d9;s10;d11;d16s17;s12;w19;s13;s20;;;s24;s24;s25;s26;s23;s14;s23s30;s27;d21;d22;d23;s27s28;s16;s17;s18;s24;s25;s15s28;s21s26;s22s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;s39;s40;s41;/rC:-8.2032,-1.5651,0;-7.8658,-.6237,0;-7.5611,-2.3317,0;-6.8762,-.4472,0;-6.5715,-2.1552,0;-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;.4355,4.7312,0;4.5584,1.1461,0;4.8581,-.5628,0;-6.224,-1.2121,0;4.2182,.2057,0;-1.1926,5.3312,0;.0936,3.786,0;5.5485,1.3197,0;5.8482,-.3892,0;6.1984,.5529,0;-5.2396,-1.0365,0;-4.8994,-.0961,0;3.2333,.0331,0;-3.9149,.0795,0;-3.3695,4.8202,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3078,5.1659,0;-1.8323,6.0997,0;-2.6009,5.46,0;-2.5903,1.1954,0;2.8903,-.9063,0;-3.2707,-.6853,0;-3.1997,3.8347,0;0,2.0104,0;5.8887,2.2601,0;6.4879,-1.1578,0;7.1834,.7256,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2132,2.441,0;2.5912,.7997,0;-3.5748,1.0198,0;-8.6954,-1.6528,0;-8.1885,-.2418,0;-7.7319,-2.8017,0;-6.7075,.0235,0;-6.2505,-2.5386,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;.928,4.8176,0;4.2369,1.529,0;4.6859,-1.0322,0;-4.9174,-1.4189,0;-5.2216,.2863,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.4807,4.6967,0;-4.135,5.6351,0;-4.777,5.3388,0;-1.4481,6.4196,0;-2.1522,6.484,0;-2.281,5.0757,0;-2.9208,5.8442,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.5665,2.6425,0;6.3151,-1.6269,0;7.3549,1.1953,0;.9521,-1.8113,0;-1.1407,-1.5305,0;
Duplicates	ChEBI190080_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190080_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190080_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190080_s0.sdf