CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190283 (104380)

Formula C₄₅H₄₄O₁₂

MW 776.84

InChIKey QVHFFSLHYOWTJT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 57

Number_Rings 7

Number_Bonds 107

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 2.62

logP 7.7589

PSA 214.44

MR 213.02

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -420.1687

PM7_Total_Energy_ev -9664.22495

PM7_Electronic_Energy_ev -124211.80769

PM7_Dipole_Debye 7.05724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 642.23

PM7_COSMO_Volue_cubic_ang 920.88

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 2.94234457257458

OPENEYE_Name (5~{a}~{S},10~{a}~{R})-2-[(1~{R},5~{S},6~{R})-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-1,3,8,10~{a}-tetrahydroxy-5~{a}-(3-methylbut-2-enyl)benzofuro[3,2-b]chromen-11-one

SMILES c1cc(c(c(c1C(=O)C2C(C=C(CC2c3ccc(cc3O)O)C)c4c(cc5c(c4O)C(=O)C6(C(O5)(c7ccc(cc7O6)O)CC=C(C)C)O)O)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)ccc(c1O)C(=O)[C@H]1[C@@H](C=C(C[C@@H]1c1ccc(cc1O)O)C)c1c(O)cc2c(c1O)C(=O)[C@]1([C@](O2)(CC=C(C)C)c2c(O1)cc(cc2)O)O)C

InChI 1/C45H44O12/c1-21(2)6-9-27-32(48)13-11-28(40(27)51)41(52)37-29(26-10-7-24(46)18-33(26)49)16-23(5)17-30(37)38-34(50)20-36-39(42(38)53)43(54)45(55)44(56-36,15-14-22(3)4)31-12-8-25(47)19-35(31)57-45/h6-8,10-14,17-20,29-30,37,46-51,53,55H,9,15-16H2,1-5H3

InChI_3D 1S/C45H44O12/c1-21(2)6-9-27-32(48)13-11-28(40(27)51)41(52)37-29(26-10-7-24(46)18-33(26)49)16-23(5)17-30(37)38-34(50)20-36-39(42(38)53)43(54)45(55)44(56-36,15-14-22(3)4)31-12-8-25(47)19-35(31)57-45/h6-8,10-14,17-20,29-30,37,46-51,53,55H,9,15-16H2,1-5H3/t29-,30-,37-,44+,45+/m1/s1

AuxInfo 1/0/N:40,41,42,43,39,28,6,5,44,3,1,2,4,29,45,33,25,9,8,7,31,32,27,19,18,13,15,11,35,34,12,20,22,21,17,16,36,14,10,24,30,23,26,37,38,51,50,52,54,53,56,47,55,46,57,48,49/E:(1,2)(3,4)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s1;s2;s3;;;d7s10;s8d12;s5d8;s6d9;s4d15;s7d14;s9d13;d10s14;d11s15;;s10;d25;;;s11;d28;d29;s27;s14s25;s13s33;s30s34s35;s12;s26s37;s27;s31;s31;s32;s32;s15s28;s29s37;d26;d30;s16s37;s17s38;s18;s19;s20;s21;s22;s23;s24;s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s28;s29;s33;s33;s34;s35;s36;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s50;s51;s52;s53;s54;s55;s56;s57;/rC:-1.5241,4.0191,0;6.0818,-1.5041,0;-5.5147,.9754,0;-1.5264,5.0192,0;6.9528,-1.0022,0;-6.5006,1.1429,0;.8754,-1.5086,0;6.0808,.5048,0;-6.2149,2.8544,0;1.7424,.0018,0;-.651,3.5211,0;5.2135,-1.0018,0;-4.8756,1.7513,0;;.2087,5.0281,0;1.7418,-1.0055,0;5.2154,.0036,0;6.9498,.007,0;-6.8539,2.0785,0;-.6645,5.5262,0;.0042,-1.0111,0;-5.2225,2.6947,0;.8719,.5038,0;.2198,4.023,0;-1.8573,-.0744,0;2.6115,.5047,0;-2.8419,-.2494,0;1.9325,6.0422,0;3.9952,-2.9355,0;-.6487,2.5211,0;1.9244,7.0422,0;3.2886,-3.6431,0;-3.4902,.5121,0;-1.5175,.8716,0;-3.1504,1.4581,0;-2.1623,1.6427,0;3.4762,-1.004,0;3.4792,.0014,0;-3.18,-1.1905,0;2.7863,7.5492,0;1.0543,7.5351,0;3.5482,-4.6088,0;2.3225,-3.385,0;1.0706,5.5352,0;3.7357,-1.9697,0;2.612,1.5047,0;.2184,2.023,0;2.6102,-1.5042,0;4.3407,.5126,0;7.8142,.5098,0;-7.8405,2.2417,0;-.6711,6.5262,0;-.8596,-1.5149,0;-4.5867,3.4666,0;.8715,1.5038,0;1.0885,3.5275,0;3.4705,1.7514,0;-1.9562,3.7675,0;6.0814,-2.0041,0;-5.3401,.5069,0;-1.9607,5.2669,0;7.3861,-1.2517,0;-6.8185,.757,0;.8772,-2.0086,0;6.0796,1.0048,0;-6.3915,3.3221,0;-1.5349,-.4566,0;2.3676,5.7957,0;4.4783,-3.0645,0;-3.9245,.7598,0;-3.8092,.1271,0;-1.1962,1.2547,0;-3.1544,1.9581,0;-2.3362,2.1114,0;-3.6505,-1.0215,0;-2.7094,-1.3595,0;-3.349,-1.6611,0;3.0398,7.1183,0;2.5328,7.9802,0;3.2172,7.8027,0;1.3007,7.9701,0;.8078,7.1001,0;.6193,7.7816,0;4.031,-4.4791,0;3.0653,-4.7386,0;3.6779,-5.0917,0;2.4516,-2.9019,0;2.1935,-3.868,0;1.8395,-3.2559,0;1.3241,5.1042,0;.8171,5.9661,0;3.2529,-2.0995,0;4.2186,-1.84,0;7.8126,1.0097,0;-8.0165,2.7097,0;-.2398,6.779,0;-.8574,-2.0149,0;-4.762,3.9349,0;1.3044,1.754,0;1.5202,3.7798,0;3.9023,2.0035,0;

Duplicates ChEBI190283

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190283.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190283.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190283.sdf

Formula	C₄₅H₄₄O₁₂
MW	776.84
InChIKey	QVHFFSLHYOWTJT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	57
Number_Rings	7
Number_Bonds	107
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	2.62
logP	7.7589
PSA	214.44
MR	213.02
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-420.1687
PM7_Total_Energy_ev	-9664.22495
PM7_Electronic_Energy_ev	-124211.80769
PM7_Dipole_Debye	7.05724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	642.23
PM7_COSMO_Volue_cubic_ang	920.88
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	2.94234457257458
OPENEYE_Name	(5~{a}~{S},10~{a}~{R})-2-[(1~{R},5~{S},6~{R})-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-1,3,8,10~{a}-tetrahydroxy-5~{a}-(3-methylbut-2-enyl)benzofuro[3,2-b]chromen-11-one
SMILES	c1cc(c(c(c1C(=O)C2C(C=C(CC2c3ccc(cc3O)O)C)c4c(cc5c(c4O)C(=O)C6(C(O5)(c7ccc(cc7O6)O)CC=C(C)C)O)O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)ccc(c1O)C(=O)[C@H]1[C@@H](C=C(C[C@@H]1c1ccc(cc1O)O)C)c1c(O)cc2c(c1O)C(=O)[C@]1([C@](O2)(CC=C(C)C)c2c(O1)cc(cc2)O)O)C
InChI	1/C45H44O12/c1-21(2)6-9-27-32(48)13-11-28(40(27)51)41(52)37-29(26-10-7-24(46)18-33(26)49)16-23(5)17-30(37)38-34(50)20-36-39(42(38)53)43(54)45(55)44(56-36,15-14-22(3)4)31-12-8-25(47)19-35(31)57-45/h6-8,10-14,17-20,29-30,37,46-51,53,55H,9,15-16H2,1-5H3
InChI_3D	1S/C45H44O12/c1-21(2)6-9-27-32(48)13-11-28(40(27)51)41(52)37-29(26-10-7-24(46)18-33(26)49)16-23(5)17-30(37)38-34(50)20-36-39(42(38)53)43(54)45(55)44(56-36,15-14-22(3)4)31-12-8-25(47)19-35(31)57-45/h6-8,10-14,17-20,29-30,37,46-51,53,55H,9,15-16H2,1-5H3/t29-,30-,37-,44+,45+/m1/s1
AuxInfo	1/0/N:40,41,42,43,39,28,6,5,44,3,1,2,4,29,45,33,25,9,8,7,31,32,27,19,18,13,15,11,35,34,12,20,22,21,17,16,36,14,10,24,30,23,26,37,38,51,50,52,54,53,56,47,55,46,57,48,49/E:(1,2)(3,4)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s1;s2;s3;;;d7s10;s8d12;s5d8;s6d9;s4d15;s7d14;s9d13;d10s14;d11s15;;s10;d25;;;s11;d28;d29;s27;s14s25;s13s33;s30s34s35;s12;s26s37;s27;s31;s31;s32;s32;s15s28;s29s37;d26;d30;s16s37;s17s38;s18;s19;s20;s21;s22;s23;s24;s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s28;s29;s33;s33;s34;s35;s36;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s50;s51;s52;s53;s54;s55;s56;s57;/rC:-1.5241,4.0191,0;6.0818,-1.5041,0;-5.5147,.9754,0;-1.5264,5.0192,0;6.9528,-1.0022,0;-6.5006,1.1429,0;.8754,-1.5086,0;6.0808,.5048,0;-6.2149,2.8544,0;1.7424,.0018,0;-.651,3.5211,0;5.2135,-1.0018,0;-4.8756,1.7513,0;;.2087,5.0281,0;1.7418,-1.0055,0;5.2154,.0036,0;6.9498,.007,0;-6.8539,2.0785,0;-.6645,5.5262,0;.0042,-1.0111,0;-5.2225,2.6947,0;.8719,.5038,0;.2198,4.023,0;-1.8573,-.0744,0;2.6115,.5047,0;-2.8419,-.2494,0;1.9325,6.0422,0;3.9952,-2.9355,0;-.6487,2.5211,0;1.9244,7.0422,0;3.2886,-3.6431,0;-3.4902,.5121,0;-1.5175,.8716,0;-3.1504,1.4581,0;-2.1623,1.6427,0;3.4762,-1.004,0;3.4792,.0014,0;-3.18,-1.1905,0;2.7863,7.5492,0;1.0543,7.5351,0;3.5482,-4.6088,0;2.3225,-3.385,0;1.0706,5.5352,0;3.7357,-1.9697,0;2.612,1.5047,0;.2184,2.023,0;2.6102,-1.5042,0;4.3407,.5126,0;7.8142,.5098,0;-7.8405,2.2417,0;-.6711,6.5262,0;-.8596,-1.5149,0;-4.5867,3.4666,0;.8715,1.5038,0;1.0885,3.5275,0;3.4705,1.7514,0;-1.9562,3.7675,0;6.0814,-2.0041,0;-5.3401,.5069,0;-1.9607,5.2669,0;7.3861,-1.2517,0;-6.8185,.757,0;.8772,-2.0086,0;6.0796,1.0048,0;-6.3915,3.3221,0;-1.5349,-.4566,0;2.3676,5.7957,0;4.4783,-3.0645,0;-3.9245,.7598,0;-3.8092,.1271,0;-1.1962,1.2547,0;-3.1544,1.9581,0;-2.3362,2.1114,0;-3.6505,-1.0215,0;-2.7094,-1.3595,0;-3.349,-1.6611,0;3.0398,7.1183,0;2.5328,7.9802,0;3.2172,7.8027,0;1.3007,7.9701,0;.8078,7.1001,0;.6193,7.7816,0;4.031,-4.4791,0;3.0653,-4.7386,0;3.6779,-5.0917,0;2.4516,-2.9019,0;2.1935,-3.868,0;1.8395,-3.2559,0;1.3241,5.1042,0;.8171,5.9661,0;3.2529,-2.0995,0;4.2186,-1.84,0;7.8126,1.0097,0;-8.0165,2.7097,0;-.2398,6.779,0;-.8574,-2.0149,0;-4.762,3.9349,0;1.3044,1.754,0;1.5202,3.7798,0;3.9023,2.0035,0;
Duplicates	ChEBI190283
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190283.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190283.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190283.sdf