CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3244 (1139)

Formula C₂₇H₃₂O₁₅

MW 596.54

InChIKey QVCQYYYTMIZOGK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 15

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.34

logP -2.5439

PSA 245.29

MR 135.815

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -566.83669

PM7_Total_Energy_ev -8176.51992

PM7_Electronic_Energy_ev -80190.54444

PM7_Dipole_Debye 5.09562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.444

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 520.55

PM7_COSMO_Volue_cubic_ang 660.04

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 9.444

PM7_Energy_Gap_ev 8.632

PM7_Global_Hardness_ev 4.316

PM7_Global_Softness_ev 0.23169601482854496

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -1.079

PM7_Electrophilicity_ev 3.046383688600556

OPENEYE_Name (2~{S})-2-[4-hydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one

SMILES c1cc(cc2c1C(=O)CC(O2)c3ccc(c(c3)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C27H32O15/c28-8-18-20(32)22(34)24(36)26(41-18)38-11-2-3-12-14(31)7-15(39-16(12)6-11)10-1-4-13(30)17(5-10)40-27-25(37)23(35)21(33)19(9-29)42-27/h1-6,15,18-30,32-37H,7-9H2

InChI_3D 1S/C27H32O15/c28-8-18-20(32)22(34)24(36)26(41-18)38-11-2-3-12-14(31)7-15(39-16(12)6-11)10-1-4-13(30)17(5-10)40-27-25(37)23(35)21(33)19(9-29)42-27/h1-6,15,18-30,32-37H,7-9H2/t15-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1

AuxInfo 1/0/N:2,3,1,4,5,6,14,26,27,8,10,7,11,13,15,9,12,22,23,18,19,16,17,20,21,24,25,39,40,32,28,35,36,33,34,37,38,41,29,42,30,31/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2d5;s6d7;s3d6;s4;s5d11;s7;s13;s8s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d13;s9s15;s22s24;s23s25;s11;s16;s17;s18;s19;s20;s21;s26;s27;s10s24;s12s25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:.868,-.4978,0;3.1823,2.7109,0;;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.3584,.3957,0;8.1128,1.3409,0;-3.7096,1.332,0;8.7618,2.1018,0;-2.3728,.226,0;7.1284,1.5168,0;-3.0688,2.1065,0;8.4229,3.0481,0;-1.732,1.0005,0;6.7895,2.4632,0;-2.4882,3.7574,0;8.4388,4.7981,0;2.5999,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;7.435,3.2336,0;4.8533,4.7648,0;-3.3479,-1.3543,0;7.5074,-.301,0;-5.2173,.4436,0;9.8771,.7533,0;-1.5038,-.2688,0;6.1428,1.3473,0;-2.1564,4.7007,0;8.4479,5.798,0;-.8675,1.5031,0;6.1476,3.23,0;.8677,-.9978,0;2.6898,2.6247,0;-.4327,-.2506,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-3.8501,.305,0;8.5443,1.0883,0;-4.034,1.7125,0;9.1963,2.3491,0;-2.5415,-.2447,0;7.1268,1.0168,0;-3.504,2.3526,0;8.9159,3.1314,0;-1.4088,.6191,0;6.3556,2.2145,0;-2.9599,3.9233,0;-2.0165,3.5915,0;8.9388,4.7935,0;7.9388,4.8026,0;4.5313,5.1473,0;-3.7794,-1.6068,0;7.8272,-.6854,0;-5.6525,.6898,0;10.3701,.8366,0;-1.5008,-.7688,0;5.9699,.8782,0;-2.4819,5.0802,0;8.8832,6.0441,0;

Duplicates ChEBI3244

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3244.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3244.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3244.sdf

Formula	C₂₇H₃₂O₁₅
MW	596.54
InChIKey	QVCQYYYTMIZOGK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	15
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.34
logP	-2.5439
PSA	245.29
MR	135.815
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-566.83669
PM7_Total_Energy_ev	-8176.51992
PM7_Electronic_Energy_ev	-80190.54444
PM7_Dipole_Debye	5.09562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.444
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	520.55
PM7_COSMO_Volue_cubic_ang	660.04
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	9.444
PM7_Energy_Gap_ev	8.632
PM7_Global_Hardness_ev	4.316
PM7_Global_Softness_ev	0.23169601482854496
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-1.079
PM7_Electrophilicity_ev	3.046383688600556
OPENEYE_Name	(2~{S})-2-[4-hydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1cc(cc2c1C(=O)CC(O2)c3ccc(c(c3)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C27H32O15/c28-8-18-20(32)22(34)24(36)26(41-18)38-11-2-3-12-14(31)7-15(39-16(12)6-11)10-1-4-13(30)17(5-10)40-27-25(37)23(35)21(33)19(9-29)42-27/h1-6,15,18-30,32-37H,7-9H2
InChI_3D	1S/C27H32O15/c28-8-18-20(32)22(34)24(36)26(41-18)38-11-2-3-12-14(31)7-15(39-16(12)6-11)10-1-4-13(30)17(5-10)40-27-25(37)23(35)21(33)19(9-29)42-27/h1-6,15,18-30,32-37H,7-9H2/t15-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1
AuxInfo	1/0/N:2,3,1,4,5,6,14,26,27,8,10,7,11,13,15,9,12,22,23,18,19,16,17,20,21,24,25,39,40,32,28,35,36,33,34,37,38,41,29,42,30,31/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2d5;s6d7;s3d6;s4;s5d11;s7;s13;s8s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d13;s9s15;s22s24;s23s25;s11;s16;s17;s18;s19;s20;s21;s26;s27;s10s24;s12s25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:.868,-.4978,0;3.1823,2.7109,0;;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.3584,.3957,0;8.1128,1.3409,0;-3.7096,1.332,0;8.7618,2.1018,0;-2.3728,.226,0;7.1284,1.5168,0;-3.0688,2.1065,0;8.4229,3.0481,0;-1.732,1.0005,0;6.7895,2.4632,0;-2.4882,3.7574,0;8.4388,4.7981,0;2.5999,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;7.435,3.2336,0;4.8533,4.7648,0;-3.3479,-1.3543,0;7.5074,-.301,0;-5.2173,.4436,0;9.8771,.7533,0;-1.5038,-.2688,0;6.1428,1.3473,0;-2.1564,4.7007,0;8.4479,5.798,0;-.8675,1.5031,0;6.1476,3.23,0;.8677,-.9978,0;2.6898,2.6247,0;-.4327,-.2506,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-3.8501,.305,0;8.5443,1.0883,0;-4.034,1.7125,0;9.1963,2.3491,0;-2.5415,-.2447,0;7.1268,1.0168,0;-3.504,2.3526,0;8.9159,3.1314,0;-1.4088,.6191,0;6.3556,2.2145,0;-2.9599,3.9233,0;-2.0165,3.5915,0;8.9388,4.7935,0;7.9388,4.8026,0;4.5313,5.1473,0;-3.7794,-1.6068,0;7.8272,-.6854,0;-5.6525,.6898,0;10.3701,.8366,0;-1.5008,-.7688,0;5.9699,.8782,0;-2.4819,5.0802,0;8.8832,6.0441,0;
Duplicates	ChEBI3244
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3244.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3244.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3244.sdf