CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185344_s0 (99977)

Formula C₃₁H₃₀O₇

MW 514.57

InChIKey DVTICQFDQVCFGC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 2.76

logP 6.1153

PSA 127.45

MR 146.101

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.00891

PM7_Total_Energy_ev -6279.32491

PM7_Electronic_Energy_ev -64270.59177

PM7_Dipole_Debye 4.74402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 455.76

PM7_COSMO_Volue_cubic_ang 608.24

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 2.4780283013311344

OPENEYE_Name [(1~{S},2~{R},6~{S})-6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methyl-cyclohex-3-en-1-yl]-(5-hydroxy-2,2-dimethyl-chromen-6-yl)methanone

SMILES c1cc(c(c(c1)O)C2C=C(CC(C2C(=O)c3ccc4c(c3O)C=CC(O4)(C)C)c5ccc(cc5O)O)C)O

Canonical_SMILES CC1=C[C@H]([C@H]([C@H](C1)c1ccc(cc1O)O)C(=O)c1ccc2c(c1O)C=CC(O2)(C)C)c1c(O)cccc1O

InChI 1/C31H30O7/c1-16-13-21(18-8-7-17(32)15-25(18)35)27(22(14-16)28-23(33)5-4-6-24(28)34)30(37)20-9-10-26-19(29(20)36)11-12-31(2,3)38-26/h4-12,14-15,21-22,27,32-36H,13H2,1-3H3

InChI_3D 1S/C31H30O7/c1-16-13-21(18-8-7-17(32)15-25(18)35)27(22(14-16)28-23(33)5-4-6-24(28)34)30(37)20-9-10-26-19(29(20)36)11-12-31(2,3)38-26/h4-12,14-15,21-22,27,32-36H,13H2,1-3H3/t21-,22-,27+/m1/s1

AuxInfo 1/0/N:29,30,31,1,5,6,7,3,2,4,19,20,24,21,8,22,14,11,9,10,26,25,15,16,17,13,27,12,18,23,28,34,35,36,37,38,32,33/E:(2,3)(5,6)(23,24)(33,34)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d1;s1;d3;;;s2;s3;;s4d9;s7d8;s5d12;d6s12;s8d11;s9d10;s9;d19;;d21;s10;s22;s12s21;s11s24;s23s25s26;s20;s22;s28;s28;d23;s13s28;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s24;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s34;s35;s36;s37;s38;/rC:-5.1049,.5486,0;0,1.0057,0;1.5852,-3.6163,0;.868,1.5138,0;-4.2367,1.0448,0;-5.1065,-.4566,0;2.2262,-4.384,0;.8975,-5.4998,0;1.736,-.0012,0;;.5954,-3.7913,0;-3.3715,-.4592,0;1.7374,1.0057,0;1.8873,-5.3248,0;-3.3699,.546,0;-4.2397,-.9656,0;.2465,-4.734,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5012,-2.1017,0;-2.1569,-3.0406,0;-.8653,-.5013,0;-1.1727,-3.2177,0;-1.8547,-1.332,0;-.5261,-2.448,0;-.8639,-1.5013,0;3.4774,1.0034,0;-2.8001,-3.8063,0;4.0803,2.6463,0;5.2002,.6961,0;-1.732,-.0025,0;2.6052,1.5109,0;2.5316,-6.0896,0;-2.5039,1.0459,0;-4.2412,-1.9656,0;-.7383,-4.9081,0;.8675,-1.4978,0;-5.5372,.7999,0;-.4338,1.2544,0;1.7567,-3.1467,0;.8678,2.0138,0;-4.2359,1.5448,0;-5.5406,-.7047,0;2.7185,-4.2969,0;.7281,-5.9703,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.9937,-2.0154,0;-.74,-3.4683,0;-1.3448,-3.6871,0;-1.6852,-.8616,0;-.092,-2.1999,0;-.3712,-1.4157,0;-2.4173,-4.1279,0;-3.183,-3.4847,0;-3.1217,-4.1892,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;2.3614,-6.5598,0;-2.5039,1.5459,0;-4.6746,-2.215,0;-.909,-5.378,0;1.3004,-1.748,0;

Duplicates ChEBI185344_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185344_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185344_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185344_s0.sdf

Formula	C₃₁H₃₀O₇
MW	514.57
InChIKey	DVTICQFDQVCFGC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	2.76
logP	6.1153
PSA	127.45
MR	146.101
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.00891
PM7_Total_Energy_ev	-6279.32491
PM7_Electronic_Energy_ev	-64270.59177
PM7_Dipole_Debye	4.74402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	455.76
PM7_COSMO_Volue_cubic_ang	608.24
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	2.4780283013311344
OPENEYE_Name	[(1~{S},2~{R},6~{S})-6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methyl-cyclohex-3-en-1-yl]-(5-hydroxy-2,2-dimethyl-chromen-6-yl)methanone
SMILES	c1cc(c(c(c1)O)C2C=C(CC(C2C(=O)c3ccc4c(c3O)C=CC(O4)(C)C)c5ccc(cc5O)O)C)O
Canonical_SMILES	CC1=C[C@H]([C@H]([C@H](C1)c1ccc(cc1O)O)C(=O)c1ccc2c(c1O)C=CC(O2)(C)C)c1c(O)cccc1O
InChI	1/C31H30O7/c1-16-13-21(18-8-7-17(32)15-25(18)35)27(22(14-16)28-23(33)5-4-6-24(28)34)30(37)20-9-10-26-19(29(20)36)11-12-31(2,3)38-26/h4-12,14-15,21-22,27,32-36H,13H2,1-3H3
InChI_3D	1S/C31H30O7/c1-16-13-21(18-8-7-17(32)15-25(18)35)27(22(14-16)28-23(33)5-4-6-24(28)34)30(37)20-9-10-26-19(29(20)36)11-12-31(2,3)38-26/h4-12,14-15,21-22,27,32-36H,13H2,1-3H3/t21-,22-,27+/m1/s1
AuxInfo	1/0/N:29,30,31,1,5,6,7,3,2,4,19,20,24,21,8,22,14,11,9,10,26,25,15,16,17,13,27,12,18,23,28,34,35,36,37,38,32,33/E:(2,3)(5,6)(23,24)(33,34)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d1;s1;d3;;;s2;s3;;s4d9;s7d8;s5d12;d6s12;s8d11;s9d10;s9;d19;;d21;s10;s22;s12s21;s11s24;s23s25s26;s20;s22;s28;s28;d23;s13s28;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s24;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s34;s35;s36;s37;s38;/rC:-5.1049,.5486,0;0,1.0057,0;1.5852,-3.6163,0;.868,1.5138,0;-4.2367,1.0448,0;-5.1065,-.4566,0;2.2262,-4.384,0;.8975,-5.4998,0;1.736,-.0012,0;;.5954,-3.7913,0;-3.3715,-.4592,0;1.7374,1.0057,0;1.8873,-5.3248,0;-3.3699,.546,0;-4.2397,-.9656,0;.2465,-4.734,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5012,-2.1017,0;-2.1569,-3.0406,0;-.8653,-.5013,0;-1.1727,-3.2177,0;-1.8547,-1.332,0;-.5261,-2.448,0;-.8639,-1.5013,0;3.4774,1.0034,0;-2.8001,-3.8063,0;4.0803,2.6463,0;5.2002,.6961,0;-1.732,-.0025,0;2.6052,1.5109,0;2.5316,-6.0896,0;-2.5039,1.0459,0;-4.2412,-1.9656,0;-.7383,-4.9081,0;.8675,-1.4978,0;-5.5372,.7999,0;-.4338,1.2544,0;1.7567,-3.1467,0;.8678,2.0138,0;-4.2359,1.5448,0;-5.5406,-.7047,0;2.7185,-4.2969,0;.7281,-5.9703,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.9937,-2.0154,0;-.74,-3.4683,0;-1.3448,-3.6871,0;-1.6852,-.8616,0;-.092,-2.1999,0;-.3712,-1.4157,0;-2.4173,-4.1279,0;-3.183,-3.4847,0;-3.1217,-4.1892,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;2.3614,-6.5598,0;-2.5039,1.5459,0;-4.6746,-2.215,0;-.909,-5.378,0;1.3004,-1.748,0;
Duplicates	ChEBI185344_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185344_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185344_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185344_s0.sdf