CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192405 (106026)

Formula C₃₂H₃₀O₁₆

MW 670.58

InChIKey IXBPWSPJMNOFJJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 16

HB_Donor 10

HB_Acceptor 14

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -3.8

logP -2.1722

PSA 289.04

MR 157.722

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -595.24734

PM7_Total_Energy_ev -9059.43613

PM7_Electronic_Energy_ev -98289.7407

PM7_Dipole_Debye 5.59947

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.571

PM7_LUMO_Energy_ev -2.242

PM7_COSMO_Area_square_ang 542.16

PM7_COSMO_Volue_cubic_ang 689.28

PM7_Electron_Affinity_ev 2.242

PM7_Ionization_Energy_ev 9.571

PM7_Energy_Gap_ev 7.329

PM7_Global_Hardness_ev 3.6645

PM7_Global_Softness_ev 0.27288852503752214

PM7_Chemical_Potential_ev -5.9065

PM7_Electronigativity_ev 5.9065

PM7_Back_Donation_Energy_ev -0.916125

PM7_Electrophilicity_ev 4.760095817983354

OPENEYE_Name (1~{S},2~{R},3~{S},4~{R})-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-5-[(5~{S},6~{R},7~{S},8~{R})-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5~{H}-anthracen-1-yl]-2,4-dihydro-1~{H}-anthracene-9,10-dione

SMILES c1c(c(c2c(c1O)C(=O)C3=C(C2=O)C(C(C(C3O)O)(C)O)O)c4c5c(c(cc4OC)O)C(=O)C6=C(C5=O)C(C(C(C6O)O)(C)O)O)OC

Canonical_SMILES COc1cc(O)c2c(c1c1c(OC)cc(c3c1C(=O)C1=C(C3=O)[C@H](O)[C@H]([C@@]([C@@H]1O)(C)O)O)O)C(=O)C1=C(C2=O)[C@H](O)[C@H]([C@@]([C@@H]1O)(C)O)O

InChI 1/C32H30O16/c1-31(45)27(41)19-17(25(39)29(31)43)21(35)11-7(33)5-9(47-3)13(15(11)23(19)37)14-10(48-4)6-8(34)12-16(14)24(38)20-18(22(12)36)26(40)30(44)32(2,46)28(20)42/h5-6,25-30,33-34,39-46H,1-4H3

InChI_3D 1S/C32H30O16/c1-31(45)27(41)19-17(25(39)29(31)43)21(35)11-7(33)5-9(47-3)13(15(11)23(19)37)14-10(48-4)6-8(34)12-16(14)24(38)20-18(22(12)36)26(40)30(44)32(2,46)28(20)42/h5-6,25-30,33-34,39-46H,1-4H3/t25-,26-,27+,28+,29+,30+,31-,32-/m0/s1

AuxInfo 1/0/N:29,30,31,32,1,2,11,12,9,10,7,8,3,4,5,6,19,20,17,18,15,16,13,14,23,24,21,22,25,26,27,28,37,38,35,36,33,34,41,42,39,40,43,44,45,46,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d3;d4;s5;s6;d1s3;d2s4;s1d7;s2d8;s5;s6;s7;s8;s13;s14;s15d17;s16d18;s17;s18;s19;s20;s23;s24;s21s25;s22s26;s27;s28;;;d13;d14;d15;d16;s11;s12;s21;s22;s23;s24;s25;s26;s27;s28;s9s31;s10s32;s1;s2;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;/rC:;1.7358,4.7768,0;.8679,1.5134,0;.8679,3.2634,0;1.7358,1.0056,0;0,3.7712,0;1.7371,0,0;-.0013,4.7768,0;0,1.0056,0;1.7358,3.7712,0;.8679,-.4978,0;.8679,5.2746,0;2.6012,1.5123,0;-.8654,3.2645,0;2.6038,-.4989,0;-.868,5.2757,0;3.4735,1.0078,0;-1.7377,3.769,0;3.4738,-.0003,0;-1.738,4.7771,0;4.3415,1.5149,0;-2.6057,3.2619,0;4.3422,-.5013,0;-2.6064,5.2781,0;5.2158,.0003,0;-3.48,4.7765,0;5.2154,1.0084,0;-3.4796,3.7684,0;5.8156,2.6523,0;-4.0798,2.1245,0;-1.732,1.0006,0;3.4678,3.7762,0;2.5985,2.5123,0;-.8627,2.2645,0;2.6028,-1.4989,0;-.8671,6.2757,0;.8676,-1.4978,0;.8682,6.2746,0;3.6965,2.2791,0;-1.9607,2.4977,0;5.4651,-1.8435,0;-3.7293,6.6203,0;6.9394,.3033,0;-5.2036,4.4735,0;6.2002,.8345,0;-4.4644,3.9423,0;-.8675,1.5031,0;2.6033,3.2737,0;-.4327,-.2506,0;2.1685,5.0274,0;4.6627,1.8981,0;-2.9269,2.8787,0;4.0206,-.8841,0;-2.2848,5.6609,0;5.3861,-.4698,0;-3.6503,5.2466,0;5.3459,2.8237,0;6.2852,2.4808,0;5.987,3.1219,0;-3.6101,1.9531,0;-4.5494,2.296,0;-4.2512,1.6549,0;-1.4808,.5683,0;-1.9833,1.4329,0;-2.1643,.7493,0;3.2166,4.2085,0;3.7191,3.3439,0;3.9001,4.0275,0;1.3005,-1.7479,0;.4353,6.5247,0;3.8662,2.7494,0;-2.1304,2.0274,0;5.2934,-2.3131,0;-3.5576,7.0899,0;7.2606,-.0799,0;-5.5248,4.8567,0;6.5217,1.2174,0;-4.7859,3.5594,0;

Duplicates ChEBI192405

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192405.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192405.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192405.sdf

Formula	C₃₂H₃₀O₁₆
MW	670.58
InChIKey	IXBPWSPJMNOFJJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	16
HB_Donor	10
HB_Acceptor	14
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-3.8
logP	-2.1722
PSA	289.04
MR	157.722
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-595.24734
PM7_Total_Energy_ev	-9059.43613
PM7_Electronic_Energy_ev	-98289.7407
PM7_Dipole_Debye	5.59947
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.571
PM7_LUMO_Energy_ev	-2.242
PM7_COSMO_Area_square_ang	542.16
PM7_COSMO_Volue_cubic_ang	689.28
PM7_Electron_Affinity_ev	2.242
PM7_Ionization_Energy_ev	9.571
PM7_Energy_Gap_ev	7.329
PM7_Global_Hardness_ev	3.6645
PM7_Global_Softness_ev	0.27288852503752214
PM7_Chemical_Potential_ev	-5.9065
PM7_Electronigativity_ev	5.9065
PM7_Back_Donation_Energy_ev	-0.916125
PM7_Electrophilicity_ev	4.760095817983354
OPENEYE_Name	(1~{S},2~{R},3~{S},4~{R})-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-5-[(5~{S},6~{R},7~{S},8~{R})-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5~{H}-anthracen-1-yl]-2,4-dihydro-1~{H}-anthracene-9,10-dione
SMILES	c1c(c(c2c(c1O)C(=O)C3=C(C2=O)C(C(C(C3O)O)(C)O)O)c4c5c(c(cc4OC)O)C(=O)C6=C(C5=O)C(C(C(C6O)O)(C)O)O)OC
Canonical_SMILES	COc1cc(O)c2c(c1c1c(OC)cc(c3c1C(=O)C1=C(C3=O)[C@H](O)[C@H]([C@@]([C@@H]1O)(C)O)O)O)C(=O)C1=C(C2=O)[C@H](O)[C@H]([C@@]([C@@H]1O)(C)O)O
InChI	1/C32H30O16/c1-31(45)27(41)19-17(25(39)29(31)43)21(35)11-7(33)5-9(47-3)13(15(11)23(19)37)14-10(48-4)6-8(34)12-16(14)24(38)20-18(22(12)36)26(40)30(44)32(2,46)28(20)42/h5-6,25-30,33-34,39-46H,1-4H3
InChI_3D	1S/C32H30O16/c1-31(45)27(41)19-17(25(39)29(31)43)21(35)11-7(33)5-9(47-3)13(15(11)23(19)37)14-10(48-4)6-8(34)12-16(14)24(38)20-18(22(12)36)26(40)30(44)32(2,46)28(20)42/h5-6,25-30,33-34,39-46H,1-4H3/t25-,26-,27+,28+,29+,30+,31-,32-/m0/s1
AuxInfo	1/0/N:29,30,31,32,1,2,11,12,9,10,7,8,3,4,5,6,19,20,17,18,15,16,13,14,23,24,21,22,25,26,27,28,37,38,35,36,33,34,41,42,39,40,43,44,45,46,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d3;d4;s5;s6;d1s3;d2s4;s1d7;s2d8;s5;s6;s7;s8;s13;s14;s15d17;s16d18;s17;s18;s19;s20;s23;s24;s21s25;s22s26;s27;s28;;;d13;d14;d15;d16;s11;s12;s21;s22;s23;s24;s25;s26;s27;s28;s9s31;s10s32;s1;s2;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;/rC:;1.7358,4.7768,0;.8679,1.5134,0;.8679,3.2634,0;1.7358,1.0056,0;0,3.7712,0;1.7371,0,0;-.0013,4.7768,0;0,1.0056,0;1.7358,3.7712,0;.8679,-.4978,0;.8679,5.2746,0;2.6012,1.5123,0;-.8654,3.2645,0;2.6038,-.4989,0;-.868,5.2757,0;3.4735,1.0078,0;-1.7377,3.769,0;3.4738,-.0003,0;-1.738,4.7771,0;4.3415,1.5149,0;-2.6057,3.2619,0;4.3422,-.5013,0;-2.6064,5.2781,0;5.2158,.0003,0;-3.48,4.7765,0;5.2154,1.0084,0;-3.4796,3.7684,0;5.8156,2.6523,0;-4.0798,2.1245,0;-1.732,1.0006,0;3.4678,3.7762,0;2.5985,2.5123,0;-.8627,2.2645,0;2.6028,-1.4989,0;-.8671,6.2757,0;.8676,-1.4978,0;.8682,6.2746,0;3.6965,2.2791,0;-1.9607,2.4977,0;5.4651,-1.8435,0;-3.7293,6.6203,0;6.9394,.3033,0;-5.2036,4.4735,0;6.2002,.8345,0;-4.4644,3.9423,0;-.8675,1.5031,0;2.6033,3.2737,0;-.4327,-.2506,0;2.1685,5.0274,0;4.6627,1.8981,0;-2.9269,2.8787,0;4.0206,-.8841,0;-2.2848,5.6609,0;5.3861,-.4698,0;-3.6503,5.2466,0;5.3459,2.8237,0;6.2852,2.4808,0;5.987,3.1219,0;-3.6101,1.9531,0;-4.5494,2.296,0;-4.2512,1.6549,0;-1.4808,.5683,0;-1.9833,1.4329,0;-2.1643,.7493,0;3.2166,4.2085,0;3.7191,3.3439,0;3.9001,4.0275,0;1.3005,-1.7479,0;.4353,6.5247,0;3.8662,2.7494,0;-2.1304,2.0274,0;5.2934,-2.3131,0;-3.5576,7.0899,0;7.2606,-.0799,0;-5.5248,4.8567,0;6.5217,1.2174,0;-4.7859,3.5594,0;
Duplicates	ChEBI192405
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192405.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192405.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192405.sdf