CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187710_s0 (102115)

Formula C₄₀H₄₀O₁₀

MW 680.75

InChIKey XCLMLKJHKGWLAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 2.84

logP 7.7356

PSA 188.14

MR 193.631

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.98879

PM7_Total_Energy_ev -8405.08753

PM7_Electronic_Energy_ev -97411.11388

PM7_Dipole_Debye 4.71734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 584.38

PM7_COSMO_Volue_cubic_ang 820.73

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 2.6246317637718333

OPENEYE_Name [2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[(1~{S},2~{R},6~{S})-6-(2,4-dihydroxyphenyl)-2-[4-[(~{E})-2-(2,4-dihydroxyphenyl)vinyl]-2,6-dihydroxy-3-methoxy-phenyl]-4-methyl-cyclohex-3-en-1-yl]methanone

SMILES c1cc(cc(c1C=Cc2cc(c(c(c2OC)O)C3C=C(CC(C3C(=O)c4ccc(c(c4O)CC=C(C)C)O)c5ccc(cc5O)O)C)O)O)O

Canonical_SMILES COc1c(/C=C/c2ccc(cc2O)O)cc(c(c1O)[C@@H]1C=C(C)C[C@@H]([C@@H]1C(=O)c1ccc(c(c1O)CC=C(C)C)O)c1ccc(cc1O)O)O

InChI 1/C40H40O10/c1-20(2)5-11-27-31(43)14-13-28(37(27)47)38(48)35-29(26-12-10-25(42)19-33(26)45)15-21(3)16-30(35)36-34(46)17-23(40(50-4)39(36)49)7-6-22-8-9-24(41)18-32(22)44/h5-10,12-14,16-19,29-30,35,41-47,49H,11,15H2,1-4H3

InChI_3D 1S/C40H40O10/c1-20(2)5-11-27-31(43)14-13-28(37(27)47)38(48)35-29(26-12-10-25(42)19-33(26)45)15-21(3)16-30(35)36-34(46)17-23(40(50-4)39(36)49)7-6-22-8-9-24(41)18-32(22)44/h5-10,12-14,16-19,29-30,35,41-47,49H,11,15H2,1-4H3/b7-6+/t29-,30-,35+/m1/s1

AuxInfo 1/0/N:37,38,36,39,29,27,28,1,4,6,40,3,2,5,32,25,7,8,9,31,26,10,12,16,17,13,15,11,34,33,18,20,21,19,35,14,22,30,24,23,42,43,44,46,47,45,48,41,49,50/E:(1,2)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s1;s2;d7;s3;;;s4d8;s6d9;s5d15;s7d14;s8d10;s9d13;d11s15;s12;s14d23;;d25;s10;s12w27;;s11;d29;s26;s14s25;s13s32;s30s33s34;s26;s31;s31;;s15s29;d30;s16;s17;s18;s19;s20;s21;s22;s24;s23s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s27;s28;s29;s32;s32;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s42;s43;s44;s45;s46;s47;s48;s49;/rC:-.8675,.4975,0;-9.4477,3.0494,0;-8.8121,7.2777,0;;-10.3145,2.5506,0;-9.4507,8.0472,0;-3.4714,2.9951,0;.8675,1.5027,0;-10.7891,6.9429,0;-.8675,1.5027,0;-8.5793,2.5429,0;-3.467,1.995,0;-9.1637,6.336,0;-5.2066,2.9924,0;-9.4535,1.0442,0;.8675,.4975,0;-10.4374,7.8846,0;-10.3218,1.5506,0;-4.3368,3.4963,0;0,2.0104,0;-10.154,6.1638,0;-8.5778,1.5378,0;-4.3368,1.4911,0;-5.211,1.9872,0;-6.0721,4.6374,0;-6.4136,5.5773,0;-1.735,2.0001,0;-2.5995,1.4976,0;-9.4682,-.9557,0;-7.7126,3.0417,0;-10.3378,-1.4494,0;-7.3973,5.7572,0;-6.7208,3.8696,0;-8.0461,4.9894,0;-7.7111,4.0417,0;-5.7682,6.3411,0;-10.3452,-2.4493,0;-11.2002,-.943,0;-5.1962,-.0127,0;-9.4608,.0442,0;-6.8473,2.5404,0;1.7328,-.0038,0;-11.0727,8.6569,0;-11.1907,1.0557,0;-4.3368,4.4963,0;0,3.0104,0;-10.5039,5.227,0;-7.714,1.034,0;-6.7252,1.11,0;-4.3324,.4911,0;-1.3001,.2469,0;-9.4462,3.5493,0;-8.3191,7.3611,0;0,-.5,0;-10.7464,2.8025,0;-9.2758,8.5156,0;-3.0388,3.2457,0;1.3012,1.7514,0;-11.2825,6.8617,0;-5.5798,4.5496,0;-1.7365,2.5001,0;-2.5981,.9976,0;-9.037,-1.2089,0;-7.8293,6.0091,0;-7.2238,6.2261,0;-6.8916,3.3996,0;-8.4809,4.7425,0;-8.204,3.9575,0;-6.1501,6.6638,0;-5.3863,6.0184,0;-5.4455,6.7231,0;-9.8452,-2.453,0;-10.8452,-2.4457,0;-10.3489,-2.9493,0;-11.4533,-1.3742,0;-10.947,-.5118,0;-11.6313,-.6898,0;-5.4481,.4192,0;-4.9442,-.4446,0;-5.6281,-.2646,0;-8.9608,.0406,0;-9.9608,.0479,0;2.1662,.2456,0;-11.5659,8.5749,0;-11.1936,.5557,0;-3.9038,4.7463,0;-.433,3.2604,0;-10.997,5.1443,0;-7.7162,.534,0;-6.7245,.61,0;

Duplicates ChEBI187710_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187710_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187710_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187710_s0.sdf

Formula	C₄₀H₄₀O₁₀
MW	680.75
InChIKey	XCLMLKJHKGWLAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	2.84
logP	7.7356
PSA	188.14
MR	193.631
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.98879
PM7_Total_Energy_ev	-8405.08753
PM7_Electronic_Energy_ev	-97411.11388
PM7_Dipole_Debye	4.71734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	584.38
PM7_COSMO_Volue_cubic_ang	820.73
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	2.6246317637718333
OPENEYE_Name	[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[(1~{S},2~{R},6~{S})-6-(2,4-dihydroxyphenyl)-2-[4-[(~{E})-2-(2,4-dihydroxyphenyl)vinyl]-2,6-dihydroxy-3-methoxy-phenyl]-4-methyl-cyclohex-3-en-1-yl]methanone
SMILES	c1cc(cc(c1C=Cc2cc(c(c(c2OC)O)C3C=C(CC(C3C(=O)c4ccc(c(c4O)CC=C(C)C)O)c5ccc(cc5O)O)C)O)O)O
Canonical_SMILES	COc1c(/C=C/c2ccc(cc2O)O)cc(c(c1O)[C@@H]1C=C(C)C[C@@H]([C@@H]1C(=O)c1ccc(c(c1O)CC=C(C)C)O)c1ccc(cc1O)O)O
InChI	1/C40H40O10/c1-20(2)5-11-27-31(43)14-13-28(37(27)47)38(48)35-29(26-12-10-25(42)19-33(26)45)15-21(3)16-30(35)36-34(46)17-23(40(50-4)39(36)49)7-6-22-8-9-24(41)18-32(22)44/h5-10,12-14,16-19,29-30,35,41-47,49H,11,15H2,1-4H3
InChI_3D	1S/C40H40O10/c1-20(2)5-11-27-31(43)14-13-28(37(27)47)38(48)35-29(26-12-10-25(42)19-33(26)45)15-21(3)16-30(35)36-34(46)17-23(40(50-4)39(36)49)7-6-22-8-9-24(41)18-32(22)44/h5-10,12-14,16-19,29-30,35,41-47,49H,11,15H2,1-4H3/b7-6+/t29-,30-,35+/m1/s1
AuxInfo	1/0/N:37,38,36,39,29,27,28,1,4,6,40,3,2,5,32,25,7,8,9,31,26,10,12,16,17,13,15,11,34,33,18,20,21,19,35,14,22,30,24,23,42,43,44,46,47,45,48,41,49,50/E:(1,2)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s1;s2;d7;s3;;;s4d8;s6d9;s5d15;s7d14;s8d10;s9d13;d11s15;s12;s14d23;;d25;s10;s12w27;;s11;d29;s26;s14s25;s13s32;s30s33s34;s26;s31;s31;;s15s29;d30;s16;s17;s18;s19;s20;s21;s22;s24;s23s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s27;s28;s29;s32;s32;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s42;s43;s44;s45;s46;s47;s48;s49;/rC:-.8675,.4975,0;-9.4477,3.0494,0;-8.8121,7.2777,0;;-10.3145,2.5506,0;-9.4507,8.0472,0;-3.4714,2.9951,0;.8675,1.5027,0;-10.7891,6.9429,0;-.8675,1.5027,0;-8.5793,2.5429,0;-3.467,1.995,0;-9.1637,6.336,0;-5.2066,2.9924,0;-9.4535,1.0442,0;.8675,.4975,0;-10.4374,7.8846,0;-10.3218,1.5506,0;-4.3368,3.4963,0;0,2.0104,0;-10.154,6.1638,0;-8.5778,1.5378,0;-4.3368,1.4911,0;-5.211,1.9872,0;-6.0721,4.6374,0;-6.4136,5.5773,0;-1.735,2.0001,0;-2.5995,1.4976,0;-9.4682,-.9557,0;-7.7126,3.0417,0;-10.3378,-1.4494,0;-7.3973,5.7572,0;-6.7208,3.8696,0;-8.0461,4.9894,0;-7.7111,4.0417,0;-5.7682,6.3411,0;-10.3452,-2.4493,0;-11.2002,-.943,0;-5.1962,-.0127,0;-9.4608,.0442,0;-6.8473,2.5404,0;1.7328,-.0038,0;-11.0727,8.6569,0;-11.1907,1.0557,0;-4.3368,4.4963,0;0,3.0104,0;-10.5039,5.227,0;-7.714,1.034,0;-6.7252,1.11,0;-4.3324,.4911,0;-1.3001,.2469,0;-9.4462,3.5493,0;-8.3191,7.3611,0;0,-.5,0;-10.7464,2.8025,0;-9.2758,8.5156,0;-3.0388,3.2457,0;1.3012,1.7514,0;-11.2825,6.8617,0;-5.5798,4.5496,0;-1.7365,2.5001,0;-2.5981,.9976,0;-9.037,-1.2089,0;-7.8293,6.0091,0;-7.2238,6.2261,0;-6.8916,3.3996,0;-8.4809,4.7425,0;-8.204,3.9575,0;-6.1501,6.6638,0;-5.3863,6.0184,0;-5.4455,6.7231,0;-9.8452,-2.453,0;-10.8452,-2.4457,0;-10.3489,-2.9493,0;-11.4533,-1.3742,0;-10.947,-.5118,0;-11.6313,-.6898,0;-5.4481,.4192,0;-4.9442,-.4446,0;-5.6281,-.2646,0;-8.9608,.0406,0;-9.9608,.0479,0;2.1662,.2456,0;-11.5659,8.5749,0;-11.1936,.5557,0;-3.9038,4.7463,0;-.433,3.2604,0;-10.997,5.1443,0;-7.7162,.534,0;-6.7245,.61,0;
Duplicates	ChEBI187710_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187710_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187710_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187710_s0.sdf