CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185556_s0 (100177)

Formula C₄₀H₃₈O₉

MW 662.73

InChIKey WDCSNUYKXLXPBM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 3.55

logP 7.7471

PSA 175.75

MR 189.552

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.02097

PM7_Total_Energy_ev -8083.05072

PM7_Electronic_Energy_ev -92223.61023

PM7_Dipole_Debye 5.52602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 577.54

PM7_COSMO_Volue_cubic_ang 798.44

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 2.8941187140584854

OPENEYE_Name (~{E})-1-[3-[(1~{R},5~{S},6~{S})-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(4-hydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-2,4-dihydroxy-phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

SMILES c1cc(cc(c1C=CC(=O)c2ccc(c(c2O)C3C=C(CC(C3C(=O)c4ccc(c(c4O)CC=C(C)C)O)c5ccc(cc5)O)C)O)O)O

Canonical_SMILES CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1[C@@H](C=C(C[C@@H]1c1ccc(cc1)O)C)c1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1O)O)C

InChI 1/C40H38O9/c1-21(2)4-12-27-33(44)16-14-29(38(27)47)40(49)36-30(23-5-9-25(41)10-6-23)18-22(3)19-31(36)37-34(45)17-13-28(39(37)48)32(43)15-8-24-7-11-26(42)20-35(24)46/h4-11,13-17,19-20,30-31,36,41-42,44-48H,12,18H2,1-3H3

InChI_3D 1S/C40H38O9/c1-21(2)4-12-27-33(44)16-14-29(38(27)47)40(49)36-30(23-5-9-25(41)10-6-23)18-22(3)19-31(36)37-34(45)17-13-28(39(37)48)32(43)15-8-24-7-11-26(42)20-35(24)46/h4-11,13-17,19-20,30-31,36,41-42,44-48H,12,18H2,1-3H3/b15-8+/t30-,31-,36+/m1/s1

AuxInfo 1/0/N:38,39,37,29,4,5,1,27,9,10,6,40,2,3,28,8,7,33,25,11,32,26,15,12,18,19,17,13,14,35,34,30,21,20,22,36,16,24,23,31,43,44,41,46,45,47,49,48,42/E:(1,2)(5,6)(9,10)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;d3;d4;s5;;s1;s2;s3;s4d5;;;s9d10;s6d11;s7d16;s8d17;s11d12;d13s16;d14s17;;d25;s12;w27;;s13s28;s14;d29;s26;s16s25;s15s33;s31s34s35;s26;s32;s32;s17s29;d30;d31;s18;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s27;s28;s29;s33;s33;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s43;s44;s45;s46;s47;s48;s49;/rC:-.8675,.4975,0;-4.3257,.4873,0;-8.2633,5.1105,0;-11.5843,2.4253,0;-11.3049,4.1376,0;;-5.1902,-.0153,0;-8.2722,6.1105,0;-12.5764,2.5872,0;-12.297,4.2995,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3316,1.4925,0;-7.3869,4.6182,0;-10.9536,3.2013,0;-6.0666,1.4822,0;-6.5372,6.1309,0;-12.9378,3.5251,0;.8675,.4975,0;-6.0606,.4771,0;-7.4136,6.6232,0;0,2.0104,0;-5.2021,1.9951,0;-6.5194,5.1259,0;-7.9233,1.3955,0;-8.9068,1.2141,0;-1.735,2.0001,0;-2.5995,1.4976,0;-4.8201,7.1563,0;-3.467,1.995,0;-7.3781,3.6182,0;-4.8349,8.1562,0;-9.56,1.9713,0;-7.5898,2.3438,0;-9.2265,2.9195,0;-8.2397,3.1106,0;-9.2386,.2708,0;-3.9763,8.6689,0;-5.7082,8.6434,0;-5.6787,6.6436,0;-3.47,2.995,0;-6.5077,3.1259,0;-13.9247,3.6861,0;1.7328,-.0038,0;-6.923,-.0293,0;-7.4269,7.6231,0;0,3.0104,0;-5.208,2.995,0;-5.6476,4.6362,0;-1.3001,.2469,0;-3.8915,.2392,0;-8.6937,4.856,0;-11.4067,1.9579,0;-10.9879,4.5243,0;0,-.5,0;-5.1873,-.5153,0;-8.7082,6.3554,0;-12.8918,2.1991,0;-12.4726,4.7677,0;1.3012,1.7514,0;-7.5984,1.0156,0;-1.7365,2.5001,0;-2.5981,.9976,0;-4.3835,6.9127,0;-9.996,2.2162,0;-9.8765,1.5842,0;-7.271,2.729,0;-9.2339,3.4195,0;-8.4167,3.5782,0;-9.7103,.4367,0;-8.7669,.1048,0;-9.4045,-.2009,0;-3.72,8.2397,0;-4.2327,9.0982,0;-3.5471,8.9253,0;-5.4646,9.08,0;-5.9518,8.2067,0;-6.1448,8.887,0;-5.4223,6.2143,0;-5.935,7.0729,0;-14.2412,3.299,0;2.1662,.2456,0;-6.9193,-.5293,0;-6.9972,7.8788,0;-.433,3.2604,0;-4.7764,3.2476,0;-5.2176,4.8912,0;

Duplicates ChEBI185556_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185556_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185556_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185556_s0.sdf

Formula	C₄₀H₃₈O₉
MW	662.73
InChIKey	WDCSNUYKXLXPBM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	3.55
logP	7.7471
PSA	175.75
MR	189.552
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.02097
PM7_Total_Energy_ev	-8083.05072
PM7_Electronic_Energy_ev	-92223.61023
PM7_Dipole_Debye	5.52602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	577.54
PM7_COSMO_Volue_cubic_ang	798.44
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	2.8941187140584854
OPENEYE_Name	(~{E})-1-[3-[(1~{R},5~{S},6~{S})-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(4-hydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-2,4-dihydroxy-phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(cc(c1C=CC(=O)c2ccc(c(c2O)C3C=C(CC(C3C(=O)c4ccc(c(c4O)CC=C(C)C)O)c5ccc(cc5)O)C)O)O)O
Canonical_SMILES	CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1[C@@H](C=C(C[C@@H]1c1ccc(cc1)O)C)c1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1O)O)C
InChI	1/C40H38O9/c1-21(2)4-12-27-33(44)16-14-29(38(27)47)40(49)36-30(23-5-9-25(41)10-6-23)18-22(3)19-31(36)37-34(45)17-13-28(39(37)48)32(43)15-8-24-7-11-26(42)20-35(24)46/h4-11,13-17,19-20,30-31,36,41-42,44-48H,12,18H2,1-3H3
InChI_3D	1S/C40H38O9/c1-21(2)4-12-27-33(44)16-14-29(38(27)47)40(49)36-30(23-5-9-25(41)10-6-23)18-22(3)19-31(36)37-34(45)17-13-28(39(37)48)32(43)15-8-24-7-11-26(42)20-35(24)46/h4-11,13-17,19-20,30-31,36,41-42,44-48H,12,18H2,1-3H3/b15-8+/t30-,31-,36+/m1/s1
AuxInfo	1/0/N:38,39,37,29,4,5,1,27,9,10,6,40,2,3,28,8,7,33,25,11,32,26,15,12,18,19,17,13,14,35,34,30,21,20,22,36,16,24,23,31,43,44,41,46,45,47,49,48,42/E:(1,2)(5,6)(9,10)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;d3;d4;s5;;s1;s2;s3;s4d5;;;s9d10;s6d11;s7d16;s8d17;s11d12;d13s16;d14s17;;d25;s12;w27;;s13s28;s14;d29;s26;s16s25;s15s33;s31s34s35;s26;s32;s32;s17s29;d30;d31;s18;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s27;s28;s29;s33;s33;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s43;s44;s45;s46;s47;s48;s49;/rC:-.8675,.4975,0;-4.3257,.4873,0;-8.2633,5.1105,0;-11.5843,2.4253,0;-11.3049,4.1376,0;;-5.1902,-.0153,0;-8.2722,6.1105,0;-12.5764,2.5872,0;-12.297,4.2995,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3316,1.4925,0;-7.3869,4.6182,0;-10.9536,3.2013,0;-6.0666,1.4822,0;-6.5372,6.1309,0;-12.9378,3.5251,0;.8675,.4975,0;-6.0606,.4771,0;-7.4136,6.6232,0;0,2.0104,0;-5.2021,1.9951,0;-6.5194,5.1259,0;-7.9233,1.3955,0;-8.9068,1.2141,0;-1.735,2.0001,0;-2.5995,1.4976,0;-4.8201,7.1563,0;-3.467,1.995,0;-7.3781,3.6182,0;-4.8349,8.1562,0;-9.56,1.9713,0;-7.5898,2.3438,0;-9.2265,2.9195,0;-8.2397,3.1106,0;-9.2386,.2708,0;-3.9763,8.6689,0;-5.7082,8.6434,0;-5.6787,6.6436,0;-3.47,2.995,0;-6.5077,3.1259,0;-13.9247,3.6861,0;1.7328,-.0038,0;-6.923,-.0293,0;-7.4269,7.6231,0;0,3.0104,0;-5.208,2.995,0;-5.6476,4.6362,0;-1.3001,.2469,0;-3.8915,.2392,0;-8.6937,4.856,0;-11.4067,1.9579,0;-10.9879,4.5243,0;0,-.5,0;-5.1873,-.5153,0;-8.7082,6.3554,0;-12.8918,2.1991,0;-12.4726,4.7677,0;1.3012,1.7514,0;-7.5984,1.0156,0;-1.7365,2.5001,0;-2.5981,.9976,0;-4.3835,6.9127,0;-9.996,2.2162,0;-9.8765,1.5842,0;-7.271,2.729,0;-9.2339,3.4195,0;-8.4167,3.5782,0;-9.7103,.4367,0;-8.7669,.1048,0;-9.4045,-.2009,0;-3.72,8.2397,0;-4.2327,9.0982,0;-3.5471,8.9253,0;-5.4646,9.08,0;-5.9518,8.2067,0;-6.1448,8.887,0;-5.4223,6.2143,0;-5.935,7.0729,0;-14.2412,3.299,0;2.1662,.2456,0;-6.9193,-.5293,0;-6.9972,7.8788,0;-.433,3.2604,0;-4.7764,3.2476,0;-5.2176,4.8912,0;
Duplicates	ChEBI185556_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185556_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185556_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185556_s0.sdf