CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184017 (98752)

Formula C₃₀H₄₂O₁₂

MW 594.65

InChIKey JLMGCBFIPZDHLZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 9

ONatoms 12

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.69

logP 0.0934

PSA 198.76

MR 148.781

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -492.64292

PM7_Total_Energy_ev -7795.36609

PM7_Electronic_Energy_ev -80887.04915

PM7_Dipole_Debye 5.02938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 555.55

PM7_COSMO_Volue_cubic_ang 740.26

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 8.735

PM7_Global_Hardness_ev 4.3675

PM7_Global_Softness_ev 0.2289639381797367

PM7_Chemical_Potential_ev -4.6235

PM7_Electronigativity_ev 4.6235

PM7_Back_Donation_Energy_ev -1.091875

PM7_Electrophilicity_ev 2.4472526903262737

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-[(1~{R})-5-(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pentoxy]tetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1CCCCC(CCc2ccc(cc2)O)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)O

Canonical_SMILES OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(cc2)O)CCCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C30H42O12/c31-16-30(38)17-40-29(27(30)37)39-15-23-24(34)25(35)26(36)28(42-23)41-22(14-9-19-7-12-21(33)13-8-19)4-2-1-3-18-5-10-20(32)11-6-18/h5-8,10-13,22-29,31-38H,1-4,9,14-17H2

InChI_3D 1S/C30H42O12/c31-16-30(38)17-40-29(27(30)37)39-15-23-24(34)25(35)26(36)28(42-23)41-22(14-9-19-7-12-21(33)13-8-19)4-2-1-3-18-5-10-20(32)11-6-18/h5-8,10-13,22-29,31-38H,1-4,9,14-17H2/t22-,23-,24-,25+,26-,27+,28-,29-,30-/m1/s1

AuxInfo 1/0/N:26,28,22,29,1,2,3,4,23,5,6,7,8,27,24,25,13,9,10,11,12,30,18,15,14,16,17,19,20,21,40,33,34,36,35,37,38,39,41,31,42,32/E:(5,6)(7,8)(10,11)(12,13)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;s14;;s15;s16;s17;s13s17;s9;s10;s18;s21;s22;s23;s26;s28;s27s29;s13s20;s18s19;s11;s12;s14;s15;s16;s17;s21;s25;s20s24;s19s30;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s34;s35;s36;s37;s38;s39;s40;/rC:-3.8995,4.4659,0;-3.2997,6.094,0;5.1407,2.9843,0;4.5409,1.3562,0;-4.8427,4.8134,0;-4.2429,6.4415,0;6.0839,2.6367,0;5.4841,1.0087,0;-3.1328,5.108,0;4.3739,2.3422,0;-5.0192,5.803,0;6.2604,1.6472,0;-5.1124,-.6782,0;;-.8675,.4975,0;.8675,.4975,0;-5.5585,.8812,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;-5.9005,-.0601,0;-2.1944,4.7622,0;3.4356,2.688,0;-2.5903,1.1954,0;-6.8295,-1.5432,0;-1.2561,4.4165,0;2.4973,3.0337,0;-.3178,4.0708,0;.6206,3.7251,0;1.5589,3.3794,0;-4.2797,-.1163,0;0,2.0104,0;-5.9576,6.1487,0;7.1987,1.3015,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-7.2564,1.3052,0;-6.7992,.3785,0;-7.3603,-2.3906,0;-3.5748,1.0198,0;1.2132,2.441,0;-3.8139,3.9733,0;-2.9149,6.4133,0;5.0551,3.4769,0;4.1561,1.0369,0;-5.2261,4.4924,0;-4.3263,6.9345,0;6.4672,2.9578,0;5.5675,.5157,0;-4.7912,-1.0613,0;-5.4602,-1.0374,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-5.4883,1.3763,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.5941,1.343,0;-2.0216,5.2314,0;-2.3673,4.2931,0;3.2628,2.2188,0;3.6085,3.1571,0;-2.5025,.7032,0;-2.6781,1.6877,0;-6.4057,-1.8086,0;-7.2532,-1.2777,0;-1.0832,4.8857,0;-1.4289,3.9474,0;2.3244,2.5645,0;2.6701,3.5028,0;-.1449,4.54,0;-.4906,3.6016,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;-6.3418,5.8288,0;7.583,1.6214,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-7.394,1.7858,0;-7.2138,.0991,0;-7.126,-2.8324,0;

Duplicates ChEBI184017

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184017.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184017.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184017.sdf

Formula	C₃₀H₄₂O₁₂
MW	594.65
InChIKey	JLMGCBFIPZDHLZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	9
ONatoms	12
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.69
logP	0.0934
PSA	198.76
MR	148.781
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-492.64292
PM7_Total_Energy_ev	-7795.36609
PM7_Electronic_Energy_ev	-80887.04915
PM7_Dipole_Debye	5.02938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	555.55
PM7_COSMO_Volue_cubic_ang	740.26
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	8.735
PM7_Global_Hardness_ev	4.3675
PM7_Global_Softness_ev	0.2289639381797367
PM7_Chemical_Potential_ev	-4.6235
PM7_Electronigativity_ev	4.6235
PM7_Back_Donation_Energy_ev	-1.091875
PM7_Electrophilicity_ev	2.4472526903262737
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-[(1~{R})-5-(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pentoxy]tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1CCCCC(CCc2ccc(cc2)O)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(cc2)O)CCCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C30H42O12/c31-16-30(38)17-40-29(27(30)37)39-15-23-24(34)25(35)26(36)28(42-23)41-22(14-9-19-7-12-21(33)13-8-19)4-2-1-3-18-5-10-20(32)11-6-18/h5-8,10-13,22-29,31-38H,1-4,9,14-17H2
InChI_3D	1S/C30H42O12/c31-16-30(38)17-40-29(27(30)37)39-15-23-24(34)25(35)26(36)28(42-23)41-22(14-9-19-7-12-21(33)13-8-19)4-2-1-3-18-5-10-20(32)11-6-18/h5-8,10-13,22-29,31-38H,1-4,9,14-17H2/t22-,23-,24-,25+,26-,27+,28-,29-,30-/m1/s1
AuxInfo	1/0/N:26,28,22,29,1,2,3,4,23,5,6,7,8,27,24,25,13,9,10,11,12,30,18,15,14,16,17,19,20,21,40,33,34,36,35,37,38,39,41,31,42,32/E:(5,6)(7,8)(10,11)(12,13)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;s14;;s15;s16;s17;s13s17;s9;s10;s18;s21;s22;s23;s26;s28;s27s29;s13s20;s18s19;s11;s12;s14;s15;s16;s17;s21;s25;s20s24;s19s30;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s34;s35;s36;s37;s38;s39;s40;/rC:-3.8995,4.4659,0;-3.2997,6.094,0;5.1407,2.9843,0;4.5409,1.3562,0;-4.8427,4.8134,0;-4.2429,6.4415,0;6.0839,2.6367,0;5.4841,1.0087,0;-3.1328,5.108,0;4.3739,2.3422,0;-5.0192,5.803,0;6.2604,1.6472,0;-5.1124,-.6782,0;;-.8675,.4975,0;.8675,.4975,0;-5.5585,.8812,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;-5.9005,-.0601,0;-2.1944,4.7622,0;3.4356,2.688,0;-2.5903,1.1954,0;-6.8295,-1.5432,0;-1.2561,4.4165,0;2.4973,3.0337,0;-.3178,4.0708,0;.6206,3.7251,0;1.5589,3.3794,0;-4.2797,-.1163,0;0,2.0104,0;-5.9576,6.1487,0;7.1987,1.3015,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-7.2564,1.3052,0;-6.7992,.3785,0;-7.3603,-2.3906,0;-3.5748,1.0198,0;1.2132,2.441,0;-3.8139,3.9733,0;-2.9149,6.4133,0;5.0551,3.4769,0;4.1561,1.0369,0;-5.2261,4.4924,0;-4.3263,6.9345,0;6.4672,2.9578,0;5.5675,.5157,0;-4.7912,-1.0613,0;-5.4602,-1.0374,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-5.4883,1.3763,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.5941,1.343,0;-2.0216,5.2314,0;-2.3673,4.2931,0;3.2628,2.2188,0;3.6085,3.1571,0;-2.5025,.7032,0;-2.6781,1.6877,0;-6.4057,-1.8086,0;-7.2532,-1.2777,0;-1.0832,4.8857,0;-1.4289,3.9474,0;2.3244,2.5645,0;2.6701,3.5028,0;-.1449,4.54,0;-.4906,3.6016,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;-6.3418,5.8288,0;7.583,1.6214,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-7.394,1.7858,0;-7.2138,.0991,0;-7.126,-2.8324,0;
Duplicates	ChEBI184017
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184017.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184017.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184017.sdf