CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9035_t1 (4063)

Formula C₃₁H₃₃O₈

MW 533.6

InChIKey IAXXUQZOAIUTJH-AIPQTFESNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.67

logP 5.0477

PSA 138.2

MR 147.582

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.3491

PM7_Total_Energy_ev -6617.79068

PM7_Electronic_Energy_ev -65032.41114

PM7_Dipole_Debye 21.87881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.195

PM7_LUMO_Energy_ev 1.178

PM7_COSMO_Area_square_ang 519.81

PM7_COSMO_Volue_cubic_ang 647.4

PM7_Electron_Affinity_ev -1.178

PM7_Ionization_Energy_ev 5.195

PM7_Energy_Gap_ev 6.373

PM7_Global_Hardness_ev 3.1865

PM7_Global_Softness_ev 0.3138239447669857

PM7_Chemical_Potential_ev -2.0085

PM7_Electronigativity_ev 2.0085

PM7_Back_Donation_Energy_ev -0.796625

PM7_Electrophilicity_ev 0.6329942334850149

OPENEYE_Name (1~{Z})-1-[(5~{S})-5-[[3-benzoyl-2,6-dihydroxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3,3-dimethyl-2,4,6-trioxo-cyclohexylidene]-2-methyl-propan-1-olate

SMILES c1ccc(cc1)C(=O)c2c(cc(c(c2O)CC3C(=O)C(C(=O)C(=C(C(C)C)[O-])C3=O)(C)C)O)OCC=C(C)C

Canonical_SMILES CC(=CCOc1cc(O)c(c(c1C(=O)c1ccccc1)O)C[C@@H]1C(=O)/C(=C(C(C)C)/O)/C(=O)C(C1=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/h7-12,15,17,20,32-33,35H,13-14H2,1-6H3/p-1/fC31H33O8/h33h/q-1

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/h7-12,15,17,20,32-33,35H,13-14H2,1-6H3/b25-24-/t20-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;;s13;s14;s13s14;;s7s8;w13;d18;s15s16;s21;s21;s22;s22;;;s9s14;s18;s20s27s28;d17;d19;s20;s11;s12;d15;d16;s10s30;s1;s2;s3;s4;s5;s6;s14;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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2507,3.8802,0;0,2.0104,0;-1.5155,3.8854,0;-2.3875,5.3854,0;-2.3846,3.3802,0;-3.2565,4.8802,0;-1.5126,4.8905,0;-2.7083,9.8435,0;-2.4037,8.1353,0;-3.6933,9.6708,0;-3.3922,7.953,0;-2.0618,9.0806,0;-4.1136,1.3776,0;0,3.0104,0;-2.3681,10.7839,0;-4.1121,.3776,0;-4.0352,8.7255,0;-3.2454,-.1211,0;-4.9774,-.1237,0;-5.5508,9.6005,0;-5.1627,7.3872,0;-.3992,11.1351,0;-1.5592,11.9439,0;-2.3934,6.3854,0;-3.2484,1.8789,0;-1.3837,10.9595,0;-1.0776,9.2576,0;.866,3.5104,0;-3.0124,11.5487,0;-4.1247,5.3764,0;-.648,5.3931,0;-4.3365,10.4365,0;-3.7323,7.0127,0;-2.3831,2.3802,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6829,3.6289,0;-1.911,8.0505,0;-4.547,1.627,0;-2.996,.3123,0;-3.4947,-.5544,0;-2.812,-.3704,0;-4.7268,-.5563,0;-5.2281,.309,0;-5.4101,-.3743,0;-5.3008,10.0335,0;-5.8008,9.1675,0;-5.9838,9.8505,0;-4.7804,7.065,0;-5.4849,7.0048,0;-5.5451,7.7093,0;-.3114,10.6428,0;-.487,11.6273,0;.093,11.2229,0;-1.067,12.0317,0;-1.647,12.4362,0;-2.0515,11.8561,0;-1.8934,6.3883,0;-2.8934,6.3824,0;-2.9977,1.4463,0;-3.499,2.3116,0;-1.2959,10.4672,0;-4.5566,5.1245,0;-.2143,5.1444,0;

Duplicates ChEBI9035_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9035_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9035_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9035_t1.sdf

Formula	C₃₁H₃₃O₈
MW	533.6
InChIKey	IAXXUQZOAIUTJH-AIPQTFESNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.67
logP	5.0477
PSA	138.2
MR	147.582
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.3491
PM7_Total_Energy_ev	-6617.79068
PM7_Electronic_Energy_ev	-65032.41114
PM7_Dipole_Debye	21.87881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.195
PM7_LUMO_Energy_ev	1.178
PM7_COSMO_Area_square_ang	519.81
PM7_COSMO_Volue_cubic_ang	647.4
PM7_Electron_Affinity_ev	-1.178
PM7_Ionization_Energy_ev	5.195
PM7_Energy_Gap_ev	6.373
PM7_Global_Hardness_ev	3.1865
PM7_Global_Softness_ev	0.3138239447669857
PM7_Chemical_Potential_ev	-2.0085
PM7_Electronigativity_ev	2.0085
PM7_Back_Donation_Energy_ev	-0.796625
PM7_Electrophilicity_ev	0.6329942334850149
OPENEYE_Name	(1~{Z})-1-[(5~{S})-5-[[3-benzoyl-2,6-dihydroxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3,3-dimethyl-2,4,6-trioxo-cyclohexylidene]-2-methyl-propan-1-olate
SMILES	c1ccc(cc1)C(=O)c2c(cc(c(c2O)CC3C(=O)C(C(=O)C(=C(C(C)C)[O-])C3=O)(C)C)O)OCC=C(C)C
Canonical_SMILES	CC(=CCOc1cc(O)c(c(c1C(=O)c1ccccc1)O)C[C@@H]1C(=O)/C(=C(C(C)C)/O)/C(=O)C(C1=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/h7-12,15,17,20,32-33,35H,13-14H2,1-6H3/p-1/fC31H33O8/h33h/q-1
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/h7-12,15,17,20,32-33,35H,13-14H2,1-6H3/b25-24-/t20-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;;s13;s14;s13s14;;s7s8;w13;d18;s15s16;s21;s21;s22;s22;;;s9s14;s18;s20s27s28;d17;d19;s20;s11;s12;d15;d16;s10s30;s1;s2;s3;s4;s5;s6;s14;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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2507,3.8802,0;0,2.0104,0;-1.5155,3.8854,0;-2.3875,5.3854,0;-2.3846,3.3802,0;-3.2565,4.8802,0;-1.5126,4.8905,0;-2.7083,9.8435,0;-2.4037,8.1353,0;-3.6933,9.6708,0;-3.3922,7.953,0;-2.0618,9.0806,0;-4.1136,1.3776,0;0,3.0104,0;-2.3681,10.7839,0;-4.1121,.3776,0;-4.0352,8.7255,0;-3.2454,-.1211,0;-4.9774,-.1237,0;-5.5508,9.6005,0;-5.1627,7.3872,0;-.3992,11.1351,0;-1.5592,11.9439,0;-2.3934,6.3854,0;-3.2484,1.8789,0;-1.3837,10.9595,0;-1.0776,9.2576,0;.866,3.5104,0;-3.0124,11.5487,0;-4.1247,5.3764,0;-.648,5.3931,0;-4.3365,10.4365,0;-3.7323,7.0127,0;-2.3831,2.3802,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6829,3.6289,0;-1.911,8.0505,0;-4.547,1.627,0;-2.996,.3123,0;-3.4947,-.5544,0;-2.812,-.3704,0;-4.7268,-.5563,0;-5.2281,.309,0;-5.4101,-.3743,0;-5.3008,10.0335,0;-5.8008,9.1675,0;-5.9838,9.8505,0;-4.7804,7.065,0;-5.4849,7.0048,0;-5.5451,7.7093,0;-.3114,10.6428,0;-.487,11.6273,0;.093,11.2229,0;-1.067,12.0317,0;-1.647,12.4362,0;-2.0515,11.8561,0;-1.8934,6.3883,0;-2.8934,6.3824,0;-2.9977,1.4463,0;-3.499,2.3116,0;-1.2959,10.4672,0;-4.5566,5.1245,0;-.2143,5.1444,0;
Duplicates	ChEBI9035_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9035_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9035_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9035_t1.sdf