CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32279 (10199)

Formula C₄₃H₅₆O₁₇

MW 844.91

InChIKey FJSYXNOFZQFOAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 60

Number_Rings 8

Number_Bonds 123

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 17

ONatoms 17

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 0.53

logP 1.4868

PSA 257.43

MR 206.778

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -688.23073

PM7_Total_Energy_ev -11057.56212

PM7_Electronic_Energy_ev -132151.39382

PM7_Dipole_Debye 1.11649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.652

PM7_LUMO_Energy_ev -2.142

PM7_COSMO_Area_square_ang 746.28

PM7_COSMO_Volue_cubic_ang 957.08

PM7_Electron_Affinity_ev 2.142

PM7_Ionization_Energy_ev 9.652

PM7_Energy_Gap_ev 7.51

PM7_Global_Hardness_ev 3.755

PM7_Global_Softness_ev 0.2663115845539281

PM7_Chemical_Potential_ev -5.897

PM7_Electronigativity_ev 5.897

PM7_Back_Donation_Energy_ev -0.93875

PM7_Electrophilicity_ev 4.630440612516645

OPENEYE_Name (3~{R},4~{a}~{R},12~{b}~{S})-9-[(2~{R},4~{R},5~{R},6~{R})-4-[(2~{S},5~{S},6~{S})-5-[(2~{S},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3,4~{a},8-trihydroxy-12~{b}-[(2~{S},5~{S},6~{S})-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

SMILES c1cc(c(c2c1C(=O)C3=C(C2=O)C=CC4(C3(C(=O)CC(C4)(C)O)OC5CCC(C(O5)C)O)O)O)C6CC(C(C(O6)C)O)OC7CCC(C(O7)C)OC8CC(C(C(O8)C)O)O

Canonical_SMILES O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O[C@H]1CC[C@@H]([C@@H](O1)C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)c1ccc2c(c1O)C(=O)C1=C(C2=O)[C@@]2(O[C@H]3CC[C@@H]([C@@H](O3)C)O)C(=O)C[C@](C[C@]2(C=C1)O)(C)O

InChI 1/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(46)16-41(5,52)17-42(43,53)13-12-24-35(43)40(51)23-7-6-22(38(49)34(23)39(24)50)28-15-29(37(48)21(4)54-28)59-31-11-9-27(19(2)56-31)58-33-14-26(45)36(47)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36-37,44-45,47-49,52-53H,8-11,14-17H2,1-5H3

InChI_3D 1S/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(46)16-41(5,52)17-42(43,53)13-12-24-35(43)40(51)23-7-6-22(38(49)34(23)39(24)50)28-15-29(37(48)21(4)54-28)59-31-11-9-27(19(2)56-31)58-33-14-26(45)36(47)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36-37,44-45,47-49,52-53H,8-11,14-17H2,1-5H3/t18-,19-,20+,21+,25-,26+,27-,28+,29+,31-,32-,33-,36+,37+,41-,42-,43-/m0/s1

AuxInfo 1/0/N:39,40,42,41,43,2,1,15,16,17,18,7,8,20,19,14,21,29,30,32,31,5,3,11,23,26,24,22,25,13,33,34,35,4,12,28,27,6,10,9,38,36,37,52,53,46,55,54,51,45,44,57,56,47,48,49,50,58,59,60/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s3;s4;s7s10;s9d11;;s13;;;s15;s16;;;;s5s19;s15;s16;s19;s20;s25;s26;s23;s24;s27;s28;s18;s17;s20;s8s21;s12s13s36;s14s21;s29;s30;s31;s32;s38;d9;d10;d13;s22s31;s29s34;s30s33;s32s35;s6;s23;s26;s27;s28;s36;s38;s24s35;s25s33;s34s37;s1;s2;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s51;s52;s53;s54;s55;s56;s57;/rC:-1.6426,3.1245,0;-1.3063,4.0756,0;-2.6366,2.9519,0;-3.2843,3.7253,0;-1.9573,4.8463,0;-2.9447,4.6659,0;-5.6049,2.4318,0;-5.9527,1.4882,0;-2.977,2.005,0;-4.2726,3.552,0;-4.6189,2.6042,0;-3.9732,1.8325,0;-3.6629,.1139,0;-4.0166,-.8385,0;;4.8111,6.9906,0;-.8675,.4975,0;3.9436,7.4882,0;-.4946,5.9933,0;6.6437,3.923,0;-5.6614,-.2293,0;-1.3665,6.4935,0;.8675,.4975,0;4.8197,5.9907,0;.3686,6.4983,0;7.5126,3.4279,0;.3687,7.4983,0;7.5241,2.428,0;.8675,1.5027,0;3.9521,5.4831,0;-.5032,7.9985,0;6.658,1.9179,0;3.076,6.9806,0;-.8675,1.5027,0;5.7775,3.4128,0;-5.3124,.7166,0;-4.3131,.8882,0;-5.0157,-1.0102,0;1.2132,2.441,0;2.8402,4.1317,0;-1.6265,9.3404,0;6.0249,1.1438,0;-4.4259,-2.6578,0;-2.3339,1.2393,0;-4.9145,4.3188,0;-2.6775,.2845,0;-1.3752,7.4986,0;0,2.0104,0;3.0758,5.9755,0;5.7803,2.4077,0;-3.5908,5.4291,0;2.5912,.7997,0;9.2388,3.1407,0;.9643,9.1438,0;8.1385,.7894,0;-4.9657,1.6546,0;-6.5366,-1.8757,0;5.4292,4.3502,0;2.0915,6.8052,0;-2.5903,1.1954,0;-1.3199,2.7425,0;-.8144,4.1655,0;-5.9253,2.8157,0;-6.4455,1.4037,0;-3.5247,-.9282,0;-4.0191,-1.3385,0;.321,-.3833,0;-.321,-.3833,0;5.304,6.9071,0;4.9798,7.4613,0;-1.0376,.0273,0;-1.36,.5838,0;4.2635,7.8724,0;3.6204,7.8697,0;-.1714,5.6118,0;-.8146,5.6091,0;6.9625,4.3081,0;6.3193,4.3035,0;-5.9852,-.6103,0;-6.0931,.023,0;-1.8595,6.5771,0;1.0376,.0273,0;5.3114,6.0812,0;.5414,6.029,0;7.68,3.8991,0;.8612,7.4119,0;8.0156,2.52,0;1.3597,1.4149,0;4.2764,5.1025,0;-.1821,8.3818,0;6.9834,1.5383,0;2.9032,7.4498,0;-1.0404,1.9719,0;5.2855,3.3237,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;2.4541,4.4494,0;2.5225,3.7456,0;3.2263,3.814,0;-2.0099,9.0194,0;-1.2431,9.6613,0;-1.9474,9.7238,0;5.6379,1.4603,0;6.412,.8272,0;5.7084,.7567,0;-4.8966,-2.8263,0;-3.9551,-2.4893,0;-4.2574,-3.1285,0;-4.0828,5.3401,0;2.9122,.4164,0;9.5565,3.5268,0;1.4566,9.2315,0;8.6317,.7073,0;-4.4728,1.739,0;-6.5398,-2.3757,0;

Duplicates ChEBI32279

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32279.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32279.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32279.sdf

Formula	C₄₃H₅₆O₁₇
MW	844.91
InChIKey	FJSYXNOFZQFOAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	60
Number_Rings	8
Number_Bonds	123
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	17
ONatoms	17
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	0.53
logP	1.4868
PSA	257.43
MR	206.778
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-688.23073
PM7_Total_Energy_ev	-11057.56212
PM7_Electronic_Energy_ev	-132151.39382
PM7_Dipole_Debye	1.11649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.652
PM7_LUMO_Energy_ev	-2.142
PM7_COSMO_Area_square_ang	746.28
PM7_COSMO_Volue_cubic_ang	957.08
PM7_Electron_Affinity_ev	2.142
PM7_Ionization_Energy_ev	9.652
PM7_Energy_Gap_ev	7.51
PM7_Global_Hardness_ev	3.755
PM7_Global_Softness_ev	0.2663115845539281
PM7_Chemical_Potential_ev	-5.897
PM7_Electronigativity_ev	5.897
PM7_Back_Donation_Energy_ev	-0.93875
PM7_Electrophilicity_ev	4.630440612516645
OPENEYE_Name	(3~{R},4~{a}~{R},12~{b}~{S})-9-[(2~{R},4~{R},5~{R},6~{R})-4-[(2~{S},5~{S},6~{S})-5-[(2~{S},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3,4~{a},8-trihydroxy-12~{b}-[(2~{S},5~{S},6~{S})-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES	c1cc(c(c2c1C(=O)C3=C(C2=O)C=CC4(C3(C(=O)CC(C4)(C)O)OC5CCC(C(O5)C)O)O)O)C6CC(C(C(O6)C)O)OC7CCC(C(O7)C)OC8CC(C(C(O8)C)O)O
Canonical_SMILES	O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O[C@H]1CC[C@@H]([C@@H](O1)C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)c1ccc2c(c1O)C(=O)C1=C(C2=O)[C@@]2(O[C@H]3CC[C@@H]([C@@H](O3)C)O)C(=O)C[C@](C[C@]2(C=C1)O)(C)O
InChI	1/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(46)16-41(5,52)17-42(43,53)13-12-24-35(43)40(51)23-7-6-22(38(49)34(23)39(24)50)28-15-29(37(48)21(4)54-28)59-31-11-9-27(19(2)56-31)58-33-14-26(45)36(47)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36-37,44-45,47-49,52-53H,8-11,14-17H2,1-5H3
InChI_3D	1S/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(46)16-41(5,52)17-42(43,53)13-12-24-35(43)40(51)23-7-6-22(38(49)34(23)39(24)50)28-15-29(37(48)21(4)54-28)59-31-11-9-27(19(2)56-31)58-33-14-26(45)36(47)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36-37,44-45,47-49,52-53H,8-11,14-17H2,1-5H3/t18-,19-,20+,21+,25-,26+,27-,28+,29+,31-,32-,33-,36+,37+,41-,42-,43-/m0/s1
AuxInfo	1/0/N:39,40,42,41,43,2,1,15,16,17,18,7,8,20,19,14,21,29,30,32,31,5,3,11,23,26,24,22,25,13,33,34,35,4,12,28,27,6,10,9,38,36,37,52,53,46,55,54,51,45,44,57,56,47,48,49,50,58,59,60/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s3;s4;s7s10;s9d11;;s13;;;s15;s16;;;;s5s19;s15;s16;s19;s20;s25;s26;s23;s24;s27;s28;s18;s17;s20;s8s21;s12s13s36;s14s21;s29;s30;s31;s32;s38;d9;d10;d13;s22s31;s29s34;s30s33;s32s35;s6;s23;s26;s27;s28;s36;s38;s24s35;s25s33;s34s37;s1;s2;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s51;s52;s53;s54;s55;s56;s57;/rC:-1.6426,3.1245,0;-1.3063,4.0756,0;-2.6366,2.9519,0;-3.2843,3.7253,0;-1.9573,4.8463,0;-2.9447,4.6659,0;-5.6049,2.4318,0;-5.9527,1.4882,0;-2.977,2.005,0;-4.2726,3.552,0;-4.6189,2.6042,0;-3.9732,1.8325,0;-3.6629,.1139,0;-4.0166,-.8385,0;;4.8111,6.9906,0;-.8675,.4975,0;3.9436,7.4882,0;-.4946,5.9933,0;6.6437,3.923,0;-5.6614,-.2293,0;-1.3665,6.4935,0;.8675,.4975,0;4.8197,5.9907,0;.3686,6.4983,0;7.5126,3.4279,0;.3687,7.4983,0;7.5241,2.428,0;.8675,1.5027,0;3.9521,5.4831,0;-.5032,7.9985,0;6.658,1.9179,0;3.076,6.9806,0;-.8675,1.5027,0;5.7775,3.4128,0;-5.3124,.7166,0;-4.3131,.8882,0;-5.0157,-1.0102,0;1.2132,2.441,0;2.8402,4.1317,0;-1.6265,9.3404,0;6.0249,1.1438,0;-4.4259,-2.6578,0;-2.3339,1.2393,0;-4.9145,4.3188,0;-2.6775,.2845,0;-1.3752,7.4986,0;0,2.0104,0;3.0758,5.9755,0;5.7803,2.4077,0;-3.5908,5.4291,0;2.5912,.7997,0;9.2388,3.1407,0;.9643,9.1438,0;8.1385,.7894,0;-4.9657,1.6546,0;-6.5366,-1.8757,0;5.4292,4.3502,0;2.0915,6.8052,0;-2.5903,1.1954,0;-1.3199,2.7425,0;-.8144,4.1655,0;-5.9253,2.8157,0;-6.4455,1.4037,0;-3.5247,-.9282,0;-4.0191,-1.3385,0;.321,-.3833,0;-.321,-.3833,0;5.304,6.9071,0;4.9798,7.4613,0;-1.0376,.0273,0;-1.36,.5838,0;4.2635,7.8724,0;3.6204,7.8697,0;-.1714,5.6118,0;-.8146,5.6091,0;6.9625,4.3081,0;6.3193,4.3035,0;-5.9852,-.6103,0;-6.0931,.023,0;-1.8595,6.5771,0;1.0376,.0273,0;5.3114,6.0812,0;.5414,6.029,0;7.68,3.8991,0;.8612,7.4119,0;8.0156,2.52,0;1.3597,1.4149,0;4.2764,5.1025,0;-.1821,8.3818,0;6.9834,1.5383,0;2.9032,7.4498,0;-1.0404,1.9719,0;5.2855,3.3237,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;2.4541,4.4494,0;2.5225,3.7456,0;3.2263,3.814,0;-2.0099,9.0194,0;-1.2431,9.6613,0;-1.9474,9.7238,0;5.6379,1.4603,0;6.412,.8272,0;5.7084,.7567,0;-4.8966,-2.8263,0;-3.9551,-2.4893,0;-4.2574,-3.1285,0;-4.0828,5.3401,0;2.9122,.4164,0;9.5565,3.5268,0;1.4566,9.2315,0;8.6317,.7073,0;-4.4728,1.739,0;-6.5398,-2.3757,0;
Duplicates	ChEBI32279
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32279.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32279.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32279.sdf