CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5602 (2380)

Formula C₃₂H₃₄O₁₄

MW 642.61

InChIKey FNZZYRONWCJZTM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0.16

logP -0.6011

PSA 225.06

MR 157.192

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -480.98557

PM7_Total_Energy_ev -8521.12442

PM7_Electronic_Energy_ev -88139.61137

PM7_Dipole_Debye 4.95325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.384

PM7_LUMO_Energy_ev -1.611

PM7_COSMO_Area_square_ang 561.72

PM7_COSMO_Volue_cubic_ang 716.79

PM7_Electron_Affinity_ev 1.611

PM7_Ionization_Energy_ev 8.384

PM7_Energy_Gap_ev 6.773

PM7_Global_Hardness_ev 3.3865

PM7_Global_Softness_ev 0.2952901225454009

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -0.846625

PM7_Electrophilicity_ev 3.687436328067326

OPENEYE_Name 2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-hydroxy-5-methoxy-9-phenyl-phenalen-1-one

SMILES c1ccc(cc1)c2ccc3c4c2C(=O)C(=Cc4cc(c3O)OC)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC2=Cc3cc(OC)c(c4c3c(C2=O)c(cc4)c2ccccc2)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C32H34O14/c1-42-17-9-14-10-18(24(36)22-15(13-5-3-2-4-6-13)7-8-16(21(14)22)23(17)35)43-31-29(41)27(39)30(20(12-34)45-31)46-32-28(40)26(38)25(37)19(11-33)44-32/h2-10,19-20,25-35,37-41H,11-12H2,1H3

InChI_3D 1S/C32H34O14/c1-42-17-9-14-10-18(24(36)22-15(13-5-3-2-4-6-13)7-8-16(21(14)22)23(17)35)43-31-29(41)27(39)30(20(12-34)45-31)46-32-28(40)26(38)25(37)19(11-33)44-32/h2-10,19-20,25-35,37-41H,11-12H2,1H3/t19-,20-,25-,26+,27-,28-,29-,30-,31-,32+/m1/s1

AuxInfo 1/0/N:30,1,2,3,5,6,7,4,8,17,31,32,11,13,12,9,15,19,26,27,10,14,16,18,22,20,21,24,25,23,28,29,42,43,36,33,39,37,38,40,41,44,45,34,35,46/E:(3,4)(5,6)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d9;d5s6;s7s11;d8s10;s10d12;s8;s9d15;s13;s14;d17s18;;;s20;s21;s20;s21;s22;s23;s25;s24;;s26;s27;d18;s26s29;s27s28;s16;s20;s21;s22;s24;s25;s31;s32;s15s30;s19s28;s23s29;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s32;s32;s36;s37;s38;s39;s40;s41;s42;s43;/rC:4.2667,11.1604,0;3.8997,10.2302,0;5.255,11.3134,0;8.2382,7.5934,0;4.5273,9.445,0;5.8826,10.5282,0;7.6115,8.3774,0;7.1552,4.7804,0;7.8774,6.6608,0;6.8843,6.5047,0;5.5219,9.59,0;6.6145,8.223,0;6.5311,5.5657,0;6.2441,7.2846,0;8.1515,4.939,0;8.5094,5.8815,0;5.5368,5.3986,0;5.2508,7.1253,0;4.8968,6.1784,0;;2.6828,3.5806,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;3.5591,5.0781,0;.8675,1.5027,0;8.4262,3.2289,0;-1.4725,3.1448,0;1.2288,6.7339,0;4.6174,7.8991,0;0,2.0104,0;2.6946,5.5909,0;9.4967,6.0401,0;1.1236,-1.3417,0;3.7985,2.2323,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.5392,4.2399,0;-1.8182,4.0831,0;.8886,7.6743,0;8.7825,4.1633,0;3.9103,6.0144,0;1.2132,2.441,0;3.9546,11.551,0;3.4052,10.1559,0;5.4365,11.7793,0;8.7324,7.6694,0;4.3437,8.9799,0;6.3767,10.6047,0;7.793,8.8433,0;6.9741,4.3144,0;5.3614,4.9304,0;-.321,-.3833,0;2.3595,3.1991,0;-1.36,.5838,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.3314,5.0034,0;4.0508,4.9875,0;1.3597,1.4149,0;7.9591,3.4071,0;8.8934,3.0508,0;8.2481,2.7617,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;9.8122,5.6522,0;.9521,-1.8113,0;3.6242,1.7637,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.8579,3.8547,0;-2.311,4.168,0;.3963,7.7621,0;

Duplicates ChEBI5602

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5602.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5602.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5602.sdf

Formula	C₃₂H₃₄O₁₄
MW	642.61
InChIKey	FNZZYRONWCJZTM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0.16
logP	-0.6011
PSA	225.06
MR	157.192
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-480.98557
PM7_Total_Energy_ev	-8521.12442
PM7_Electronic_Energy_ev	-88139.61137
PM7_Dipole_Debye	4.95325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.384
PM7_LUMO_Energy_ev	-1.611
PM7_COSMO_Area_square_ang	561.72
PM7_COSMO_Volue_cubic_ang	716.79
PM7_Electron_Affinity_ev	1.611
PM7_Ionization_Energy_ev	8.384
PM7_Energy_Gap_ev	6.773
PM7_Global_Hardness_ev	3.3865
PM7_Global_Softness_ev	0.2952901225454009
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-0.846625
PM7_Electrophilicity_ev	3.687436328067326
OPENEYE_Name	2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-hydroxy-5-methoxy-9-phenyl-phenalen-1-one
SMILES	c1ccc(cc1)c2ccc3c4c2C(=O)C(=Cc4cc(c3O)OC)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC2=Cc3cc(OC)c(c4c3c(C2=O)c(cc4)c2ccccc2)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C32H34O14/c1-42-17-9-14-10-18(24(36)22-15(13-5-3-2-4-6-13)7-8-16(21(14)22)23(17)35)43-31-29(41)27(39)30(20(12-34)45-31)46-32-28(40)26(38)25(37)19(11-33)44-32/h2-10,19-20,25-35,37-41H,11-12H2,1H3
InChI_3D	1S/C32H34O14/c1-42-17-9-14-10-18(24(36)22-15(13-5-3-2-4-6-13)7-8-16(21(14)22)23(17)35)43-31-29(41)27(39)30(20(12-34)45-31)46-32-28(40)26(38)25(37)19(11-33)44-32/h2-10,19-20,25-35,37-41H,11-12H2,1H3/t19-,20-,25-,26+,27-,28-,29-,30-,31-,32+/m1/s1
AuxInfo	1/0/N:30,1,2,3,5,6,7,4,8,17,31,32,11,13,12,9,15,19,26,27,10,14,16,18,22,20,21,24,25,23,28,29,42,43,36,33,39,37,38,40,41,44,45,34,35,46/E:(3,4)(5,6)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d9;d5s6;s7s11;d8s10;s10d12;s8;s9d15;s13;s14;d17s18;;;s20;s21;s20;s21;s22;s23;s25;s24;;s26;s27;d18;s26s29;s27s28;s16;s20;s21;s22;s24;s25;s31;s32;s15s30;s19s28;s23s29;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s32;s32;s36;s37;s38;s39;s40;s41;s42;s43;/rC:4.2667,11.1604,0;3.8997,10.2302,0;5.255,11.3134,0;8.2382,7.5934,0;4.5273,9.445,0;5.8826,10.5282,0;7.6115,8.3774,0;7.1552,4.7804,0;7.8774,6.6608,0;6.8843,6.5047,0;5.5219,9.59,0;6.6145,8.223,0;6.5311,5.5657,0;6.2441,7.2846,0;8.1515,4.939,0;8.5094,5.8815,0;5.5368,5.3986,0;5.2508,7.1253,0;4.8968,6.1784,0;;2.6828,3.5806,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;3.5591,5.0781,0;.8675,1.5027,0;8.4262,3.2289,0;-1.4725,3.1448,0;1.2288,6.7339,0;4.6174,7.8991,0;0,2.0104,0;2.6946,5.5909,0;9.4967,6.0401,0;1.1236,-1.3417,0;3.7985,2.2323,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.5392,4.2399,0;-1.8182,4.0831,0;.8886,7.6743,0;8.7825,4.1633,0;3.9103,6.0144,0;1.2132,2.441,0;3.9546,11.551,0;3.4052,10.1559,0;5.4365,11.7793,0;8.7324,7.6694,0;4.3437,8.9799,0;6.3767,10.6047,0;7.793,8.8433,0;6.9741,4.3144,0;5.3614,4.9304,0;-.321,-.3833,0;2.3595,3.1991,0;-1.36,.5838,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.3314,5.0034,0;4.0508,4.9875,0;1.3597,1.4149,0;7.9591,3.4071,0;8.8934,3.0508,0;8.2481,2.7617,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;9.8122,5.6522,0;.9521,-1.8113,0;3.6242,1.7637,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.8579,3.8547,0;-2.311,4.168,0;.3963,7.7621,0;
Duplicates	ChEBI5602
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5602.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5602.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5602.sdf