CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182580 (97630)

Formula C₂₇H₃₄O₁₄

MW 582.56

InChIKey OMPFZUXZCIVLSI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 14

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -3.78

logP -2.3513

PSA 258.06

MR 137.238

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -569.03043

PM7_Total_Energy_ev -7909.37754

PM7_Electronic_Energy_ev -78186.9696

PM7_Dipole_Debye 4.13245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.807

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 532.3

PM7_COSMO_Volue_cubic_ang 637.26

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 9.807

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev -5.4955

PM7_Electronigativity_ev 5.4955

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 3.5023217267772235

OPENEYE_Name 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]phenyl]propan-1-one

SMILES c1ccc(cc1)CCC(=O)c2c(c(c(c(c2O)C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c(C(=O)CCc2ccccc2)c(c(c1O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C27H34O14/c28-8-12-17(31)22(36)24(38)26(40-12)15-19(33)14(11(30)7-6-10-4-2-1-3-5-10)20(34)16(21(15)35)27-25(39)23(37)18(32)13(9-29)41-27/h1-5,12-13,17-18,22-29,31-39H,6-9H2

InChI_3D 1S/C27H34O14/c28-8-12-17(31)22(36)24(38)26(40-12)15-19(33)14(11(30)7-6-10-4-2-1-3-5-10)20(34)16(21(15)35)27-25(39)23(37)18(32)13(9-29)41-27/h1-5,12-13,17-18,22-29,31-39H,6-9H2/t12-,13-,17-,18-,22+,23+,24-,25-,26+,27+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,24,25,26,27,9,13,22,23,6,7,8,20,21,10,11,12,18,19,16,17,14,15,40,41,28,38,39,31,32,33,36,37,34,35,29,30/E:(2,3)(4,5)(8,9)(12,13)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)(31,32)(33,34)(36,37)(38,39)(40,41)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s6;s7;s8;s14;s15;s16;s17;s18;s19;s20;s21;s9;s13s24;s22;s23;d13;s14s22;s15s23;s10;s11;s12;s16;s17;s18;s19;s20;s21;s26;s27;s1;s2;s3;s4;s5;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-9.1813,-1.7621,0;-8.5369,-2.5269,0;-8.8466,-.8198,0;-7.5479,-2.3475,0;-7.8576,-.6403,0;-3.9139,.0735,0;-2.5903,1.1954,0;-4.2236,1.7808,0;-7.2032,-1.4033,0;-2.9295,.2492,0;-4.5627,.8345,0;-3.2356,1.966,0;-4.2513,-.8678,0;-.8675,1.5027,0;-5.359,3.1125,0;-.8675,.4975,0;-4.4914,3.6202,0;;-4.5002,4.6202,0;.8675,.4975,0;-5.3678,5.1176,0;.8675,1.5027,0;-6.2353,4.6099,0;-6.2192,-1.2248,0;-5.2353,-1.0463,0;1.4725,3.1448,0;-7.9581,4.3026,0;-3.6048,-1.6307,0;0,2.0104,0;-6.2353,3.6048,0;-2.284,-.5146,0;-5.5464,.6546,0;-2.8983,2.9074,0;-1.4629,-1.1481,0;-2.7704,3.9376,0;1.1236,-1.3417,0;-3.9098,6.2676,0;2.5912,.7997,0;-6.4993,6.4526,0;1.8182,4.0831,0;-8.9426,4.127,0;-9.6733,-1.8514,0;-8.7063,-2.9973,0;-9.1704,-.4388,0;-7.2257,-2.7299,0;-7.6902,-.1692,0;-1.0404,1.9719,0;-5.6766,2.7263,0;-1.36,.5838,0;-4.3172,3.1516,0;-.321,-.3833,0;-4.0072,4.5368,0;1.0376,.0273,0;-5.0479,5.5019,0;1.3597,1.4149,0;-6.4082,5.0791,0;-6.13,-1.7168,0;-6.3085,-.7328,0;-5.3245,-.5544,0;-5.146,-1.5383,0;1.0033,3.3177,0;1.9417,2.9719,0;-7.8703,3.8104,0;-8.0459,4.7949,0;-2.4534,-.9851,0;-5.8702,1.0356,0;-2.4063,2.9967,0;-1.1407,-1.5305,0;-2.6031,4.4088,0;.9521,-1.8113,0;-3.4178,6.3569,0;2.9122,.4164,0;-6.3306,6.9233,0;1.4983,4.4674,0;-9.1127,3.6569,0;

Duplicates ChEBI182580

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182580.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182580.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182580.sdf

Formula	C₂₇H₃₄O₁₄
MW	582.56
InChIKey	OMPFZUXZCIVLSI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	14
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-3.78
logP	-2.3513
PSA	258.06
MR	137.238
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-569.03043
PM7_Total_Energy_ev	-7909.37754
PM7_Electronic_Energy_ev	-78186.9696
PM7_Dipole_Debye	4.13245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.807
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	532.3
PM7_COSMO_Volue_cubic_ang	637.26
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	9.807
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	-5.4955
PM7_Electronigativity_ev	5.4955
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	3.5023217267772235
OPENEYE_Name	3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]phenyl]propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2c(c(c(c(c2O)C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c(C(=O)CCc2ccccc2)c(c(c1O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C27H34O14/c28-8-12-17(31)22(36)24(38)26(40-12)15-19(33)14(11(30)7-6-10-4-2-1-3-5-10)20(34)16(21(15)35)27-25(39)23(37)18(32)13(9-29)41-27/h1-5,12-13,17-18,22-29,31-39H,6-9H2
InChI_3D	1S/C27H34O14/c28-8-12-17(31)22(36)24(38)26(40-12)15-19(33)14(11(30)7-6-10-4-2-1-3-5-10)20(34)16(21(15)35)27-25(39)23(37)18(32)13(9-29)41-27/h1-5,12-13,17-18,22-29,31-39H,6-9H2/t12-,13-,17-,18-,22+,23+,24-,25-,26+,27+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,24,25,26,27,9,13,22,23,6,7,8,20,21,10,11,12,18,19,16,17,14,15,40,41,28,38,39,31,32,33,36,37,34,35,29,30/E:(2,3)(4,5)(8,9)(12,13)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)(31,32)(33,34)(36,37)(38,39)(40,41)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s6;s7;s8;s14;s15;s16;s17;s18;s19;s20;s21;s9;s13s24;s22;s23;d13;s14s22;s15s23;s10;s11;s12;s16;s17;s18;s19;s20;s21;s26;s27;s1;s2;s3;s4;s5;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-9.1813,-1.7621,0;-8.5369,-2.5269,0;-8.8466,-.8198,0;-7.5479,-2.3475,0;-7.8576,-.6403,0;-3.9139,.0735,0;-2.5903,1.1954,0;-4.2236,1.7808,0;-7.2032,-1.4033,0;-2.9295,.2492,0;-4.5627,.8345,0;-3.2356,1.966,0;-4.2513,-.8678,0;-.8675,1.5027,0;-5.359,3.1125,0;-.8675,.4975,0;-4.4914,3.6202,0;;-4.5002,4.6202,0;.8675,.4975,0;-5.3678,5.1176,0;.8675,1.5027,0;-6.2353,4.6099,0;-6.2192,-1.2248,0;-5.2353,-1.0463,0;1.4725,3.1448,0;-7.9581,4.3026,0;-3.6048,-1.6307,0;0,2.0104,0;-6.2353,3.6048,0;-2.284,-.5146,0;-5.5464,.6546,0;-2.8983,2.9074,0;-1.4629,-1.1481,0;-2.7704,3.9376,0;1.1236,-1.3417,0;-3.9098,6.2676,0;2.5912,.7997,0;-6.4993,6.4526,0;1.8182,4.0831,0;-8.9426,4.127,0;-9.6733,-1.8514,0;-8.7063,-2.9973,0;-9.1704,-.4388,0;-7.2257,-2.7299,0;-7.6902,-.1692,0;-1.0404,1.9719,0;-5.6766,2.7263,0;-1.36,.5838,0;-4.3172,3.1516,0;-.321,-.3833,0;-4.0072,4.5368,0;1.0376,.0273,0;-5.0479,5.5019,0;1.3597,1.4149,0;-6.4082,5.0791,0;-6.13,-1.7168,0;-6.3085,-.7328,0;-5.3245,-.5544,0;-5.146,-1.5383,0;1.0033,3.3177,0;1.9417,2.9719,0;-7.8703,3.8104,0;-8.0459,4.7949,0;-2.4534,-.9851,0;-5.8702,1.0356,0;-2.4063,2.9967,0;-1.1407,-1.5305,0;-2.6031,4.4088,0;.9521,-1.8113,0;-3.4178,6.3569,0;2.9122,.4164,0;-6.3306,6.9233,0;1.4983,4.4674,0;-9.1127,3.6569,0;
Duplicates	ChEBI182580
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182580.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182580.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182580.sdf