CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9035_t0 (4062)

Formula C₃₁H₃₄O₈

MW 534.6

InChIKey FWISFRPDKDPZRN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.45

logP 5.6745

PSA 141.36

MR 148.48

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.45563

PM7_Total_Energy_ev -6628.63528

PM7_Electronic_Energy_ev -67357.7993

PM7_Dipole_Debye 2.88093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.233

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 504.76

PM7_COSMO_Volue_cubic_ang 647.45

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 9.233

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 3.0454477536145297

OPENEYE_Name 2-[[3-benzoyl-2,6-dihydroxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3,5-dihydroxy-4,4-dimethyl-6-(2-methylpropanoyl)cyclohexa-2,5-dien-1-one

SMILES c1ccc(cc1)C(=O)c2c(cc(c(c2O)CC3=C(C(C(=C(C3=O)C(=O)C(C)C)O)(C)C)O)O)OCC=C(C)C

Canonical_SMILES CC(=CCOc1cc(O)c(c(c1C(=O)c1ccccc1)O)CC1=C(O)C(C(=C(C1=O)C(=O)C(C)C)O)(C)C)C

InChI 1/C31H34O8/c1-16(2)12-13-39-22-15-21(32)19(27(35)23(22)26(34)18-10-8-7-9-11-18)14-20-28(36)24(25(33)17(3)4)30(38)31(5,6)29(20)37/h7-12,15,17,32,35,37-38H,13-14H2,1-6H3

InChI_3D 1S/C31H34O8/c1-16(2)12-13-39-22-15-21(32)19(27(35)23(22)26(34)18-10-8-7-9-11-18)14-20-28(36)24(25(33)17(3)4)30(38)31(5,6)29(20)37/h7-12,15,17,32,35,37-38H,13-14H2,1-6H3

AuxInfo 1/0/N:23,24,27,28,25,26,1,2,3,4,5,18,30,29,6,21,31,7,9,14,11,10,8,13,20,19,12,17,16,15,22,35,34,33,36,32,38,37,39/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;;d13;d14;s13s14;;s7s8;s13;d18;s15s16;s21;s21;s22;s22;;;s9s14;s18;s20s27s28;d17;d19;d20;s11;s12;s15;s16;s10s30;s1;s2;s3;s4;s5;s6;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s35;s36;s37;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6011,4.2552,0;0,2.0104,0;.866,4.2604,0;1.738,5.7604,0;1.7351,3.7552,0;2.607,5.2552,0;.8631,5.2655,0;2.6306,9.2552,0;1.7498,7.7604,0;1.7705,9.7654,0;.8808,8.2655,0;2.6247,8.2552,0;3.4641,1.7526,0;0,3.7604,0;3.5011,9.7476,0;4.3309,2.2513,0;.8956,9.2705,0;4.3324,3.2513,0;5.1962,1.75,0;-.8316,8.9887,0;.3149,10.9214,0;4.8703,10.1015,0;5.2242,8.7323,0;1.7439,6.7604,0;2.5988,2.2539,0;4.3626,9.2399,0;3.487,7.7488,0;-.866,4.2604,0;3.5099,10.7475,0;3.4752,5.7514,0;-.0015,5.7681,0;1.7808,10.7653,0;.0103,7.7732,0;1.7336,2.7552,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,4.0039,0;3.4634,1.2526,0;3.8324,3.2521,0;4.8324,3.2506,0;4.3331,3.7513,0;4.9455,1.3174,0;5.4468,2.1827,0;5.6288,1.4994,0;-.751,8.4952,0;-.9121,9.4822,0;-1.325,8.9082,0;.7865,11.0873,0;-.1568,10.7555,0;.149,11.393,0;5.3011,9.8477,0;4.4395,10.3553,0;5.1241,10.5323,0;4.9704,8.3015,0;5.478,9.1631,0;5.655,8.4784,0;1.2439,6.7633,0;2.2438,6.7574,0;2.3482,1.8213,0;2.8495,2.6866,0;4.1088,8.8091,0;3.4774,6.2514,0;-.4352,5.5194,0;2.2164,11.0109,0;.0059,7.2732,0;

Duplicates ChEBI9035_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9035_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9035_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9035_t0.sdf

Formula	C₃₁H₃₄O₈
MW	534.6
InChIKey	FWISFRPDKDPZRN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.45
logP	5.6745
PSA	141.36
MR	148.48
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.45563
PM7_Total_Energy_ev	-6628.63528
PM7_Electronic_Energy_ev	-67357.7993
PM7_Dipole_Debye	2.88093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.233
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	504.76
PM7_COSMO_Volue_cubic_ang	647.45
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	9.233
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	3.0454477536145297
OPENEYE_Name	2-[[3-benzoyl-2,6-dihydroxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3,5-dihydroxy-4,4-dimethyl-6-(2-methylpropanoyl)cyclohexa-2,5-dien-1-one
SMILES	c1ccc(cc1)C(=O)c2c(cc(c(c2O)CC3=C(C(C(=C(C3=O)C(=O)C(C)C)O)(C)C)O)O)OCC=C(C)C
Canonical_SMILES	CC(=CCOc1cc(O)c(c(c1C(=O)c1ccccc1)O)CC1=C(O)C(C(=C(C1=O)C(=O)C(C)C)O)(C)C)C
InChI	1/C31H34O8/c1-16(2)12-13-39-22-15-21(32)19(27(35)23(22)26(34)18-10-8-7-9-11-18)14-20-28(36)24(25(33)17(3)4)30(38)31(5,6)29(20)37/h7-12,15,17,32,35,37-38H,13-14H2,1-6H3
InChI_3D	1S/C31H34O8/c1-16(2)12-13-39-22-15-21(32)19(27(35)23(22)26(34)18-10-8-7-9-11-18)14-20-28(36)24(25(33)17(3)4)30(38)31(5,6)29(20)37/h7-12,15,17,32,35,37-38H,13-14H2,1-6H3
AuxInfo	1/0/N:23,24,27,28,25,26,1,2,3,4,5,18,30,29,6,21,31,7,9,14,11,10,8,13,20,19,12,17,16,15,22,35,34,33,36,32,38,37,39/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;;d13;d14;s13s14;;s7s8;s13;d18;s15s16;s21;s21;s22;s22;;;s9s14;s18;s20s27s28;d17;d19;d20;s11;s12;s15;s16;s10s30;s1;s2;s3;s4;s5;s6;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s35;s36;s37;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6011,4.2552,0;0,2.0104,0;.866,4.2604,0;1.738,5.7604,0;1.7351,3.7552,0;2.607,5.2552,0;.8631,5.2655,0;2.6306,9.2552,0;1.7498,7.7604,0;1.7705,9.7654,0;.8808,8.2655,0;2.6247,8.2552,0;3.4641,1.7526,0;0,3.7604,0;3.5011,9.7476,0;4.3309,2.2513,0;.8956,9.2705,0;4.3324,3.2513,0;5.1962,1.75,0;-.8316,8.9887,0;.3149,10.9214,0;4.8703,10.1015,0;5.2242,8.7323,0;1.7439,6.7604,0;2.5988,2.2539,0;4.3626,9.2399,0;3.487,7.7488,0;-.866,4.2604,0;3.5099,10.7475,0;3.4752,5.7514,0;-.0015,5.7681,0;1.7808,10.7653,0;.0103,7.7732,0;1.7336,2.7552,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,4.0039,0;3.4634,1.2526,0;3.8324,3.2521,0;4.8324,3.2506,0;4.3331,3.7513,0;4.9455,1.3174,0;5.4468,2.1827,0;5.6288,1.4994,0;-.751,8.4952,0;-.9121,9.4822,0;-1.325,8.9082,0;.7865,11.0873,0;-.1568,10.7555,0;.149,11.393,0;5.3011,9.8477,0;4.4395,10.3553,0;5.1241,10.5323,0;4.9704,8.3015,0;5.478,9.1631,0;5.655,8.4784,0;1.2439,6.7633,0;2.2438,6.7574,0;2.3482,1.8213,0;2.8495,2.6866,0;4.1088,8.8091,0;3.4774,6.2514,0;-.4352,5.5194,0;2.2164,11.0109,0;.0059,7.2732,0;
Duplicates	ChEBI9035_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9035_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9035_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9035_t0.sdf