CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5833_t1 (2519)

Formula C₃₃H₄₁O₅

MW 517.68

InChIKey XWQANEVDVHQKKM-DNFKBKORNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 80

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.8

logP 6.7352

PSA 91.67

MR 154.17

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.36315

PM7_Total_Energy_ev -6085.27686

PM7_Electronic_Energy_ev -67395.96138

PM7_Dipole_Debye 11.85091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.975

PM7_LUMO_Energy_ev 3.146

PM7_COSMO_Area_square_ang 484.42

PM7_COSMO_Volue_cubic_ang 692.34

PM7_Electron_Affinity_ev -3.146

PM7_Ionization_Energy_ev 4.975

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -0.9145

PM7_Electronigativity_ev 0.9145

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 0.10298119074005664

OPENEYE_Name (~{E})-[(5~{R})-5-[[(1~{R},2~{S},5~{S})-2-hydroxy-5-isopropenyl-2-methyl-cyclopentyl]methyl]-3,3-bis(3-methylbut-2-enyl)-2,4,6-trioxo-cyclohexylidene]-phenyl-methanolate

SMILES c1ccc(cc1)C(=C2C(=O)C(C(=O)C(C2=O)(CC=C(C)C)CC=C(C)C)CC3C(CCC3(C)O)C(=C)C)[O-]

Canonical_SMILES CC(=CCC1(CC=C(C)C)C(=O)[C@@H](C[C@@H]2[C@H](CC[C@]2(C)O)C(=C)C)C(=O)/C(=C(/c2ccccc2)O)/C1=O)C

InChI 1/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24-26,34,38H,5,15-19H2,1-4,6-7H3/p-1/fC33H41O5/h34h/q-1

InChI_3D 1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24-26,34,38H,5,15-19H2,1-4,6-7H3/b28-27+/t24-,25+,26-,32+/m1/s1

AuxInfo 1/1/N:26,27,28,29,12,25,30,1,2,3,4,5,13,14,19,20,32,33,31,17,18,16,6,21,8,22,7,15,9,10,11,24,23,35,36,37,34,38/E:(1,2,3,4)(9,10)(11,12)(13,14)(17,18)(20,21)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;s8;s7;;;;s6w7;d12;d13;d14;;s19;s16s19;s21;s10s11;s20s22;s16;s17;s17;s18;s18;s24;s8s22;s13s23;s14s23;d11;s15;d9;d10;s24;s1;s2;s3;s4;s5;s8;s12;s12;s13;s14;s19;s19;s20;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;2.6012,3.5105,0;1.7306,3.0079,0;2.6071,4.5156,0;.8631,4.5104,0;8.7128,4.5824,0;3.0132,6.5502,0;-.0382,7.1162,0;0,3.0104,0;7.8174,5.0277,0;2.6675,7.4885,0;-1.0226,6.9406,0;7.6214,3.7023,0;7.0856,2.8563,0;6.9841,4.4749,0;6.0503,4.1047,0;1.7337,5.013,0;6.1175,3.1067,0;7.7554,6.0258,0;3.3072,8.2571,0;1.682,7.6583,0;-1.6669,7.7054,0;-1.3628,6.0002,0;5.8623,1.3754,0;4.3257,3.8076,0;2.3734,5.7816,0;.6061,6.3514,0;-.0036,5.0092,0;-.866,3.5104,0;1.7292,2.0079,0;3.4731,5.0156,0;5.1182,3.1463,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7712,3.0403,0;8.7438,4.0833,0;9.1295,4.8587,0;3.5059,6.4653,0;.1319,7.5864,0;7.9715,4.0593,0;8.0133,3.3917,0;7.5335,2.634,0;6.9109,2.3878,0;6.7525,4.9181,0;5.915,4.586,0;7.2563,5.9947,0;8.2544,6.0568,0;7.7244,6.5248,0;3.6915,7.9372,0;2.923,8.577,0;3.6271,8.6414,0;1.5971,7.1655,0;1.7669,8.151,0;1.1893,7.7432,0;-1.2845,8.0275,0;-2.0493,7.3832,0;-1.9891,8.0878,0;-.8926,5.8301,0;-1.833,6.1703,0;-1.5329,5.53,0;6.3569,1.3025,0;5.3676,1.4483,0;5.7893,.8807,0;4.4106,3.3148,0;4.2409,4.3003,0;1.9891,6.1015,0;2.7577,5.4617,0;.2237,6.0292,0;.9885,6.6735,0;4.8513,2.7235,0;

Duplicates ChEBI5833_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5833_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5833_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5833_t1.sdf

Formula	C₃₃H₄₁O₅
MW	517.68
InChIKey	XWQANEVDVHQKKM-DNFKBKORNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	80
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.8
logP	6.7352
PSA	91.67
MR	154.17
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.36315
PM7_Total_Energy_ev	-6085.27686
PM7_Electronic_Energy_ev	-67395.96138
PM7_Dipole_Debye	11.85091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.975
PM7_LUMO_Energy_ev	3.146
PM7_COSMO_Area_square_ang	484.42
PM7_COSMO_Volue_cubic_ang	692.34
PM7_Electron_Affinity_ev	-3.146
PM7_Ionization_Energy_ev	4.975
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-0.9145
PM7_Electronigativity_ev	0.9145
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	0.10298119074005664
OPENEYE_Name	(~{E})-[(5~{R})-5-[[(1~{R},2~{S},5~{S})-2-hydroxy-5-isopropenyl-2-methyl-cyclopentyl]methyl]-3,3-bis(3-methylbut-2-enyl)-2,4,6-trioxo-cyclohexylidene]-phenyl-methanolate
SMILES	c1ccc(cc1)C(=C2C(=O)C(C(=O)C(C2=O)(CC=C(C)C)CC=C(C)C)CC3C(CCC3(C)O)C(=C)C)[O-]
Canonical_SMILES	CC(=CCC1(CC=C(C)C)C(=O)[C@@H](C[C@@H]2[C@H](CC[C@]2(C)O)C(=C)C)C(=O)/C(=C(/c2ccccc2)O)/C1=O)C
InChI	1/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24-26,34,38H,5,15-19H2,1-4,6-7H3/p-1/fC33H41O5/h34h/q-1
InChI_3D	1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24-26,34,38H,5,15-19H2,1-4,6-7H3/b28-27+/t24-,25+,26-,32+/m1/s1
AuxInfo	1/1/N:26,27,28,29,12,25,30,1,2,3,4,5,13,14,19,20,32,33,31,17,18,16,6,21,8,22,7,15,9,10,11,24,23,35,36,37,34,38/E:(1,2,3,4)(9,10)(11,12)(13,14)(17,18)(20,21)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;s8;s7;;;;s6w7;d12;d13;d14;;s19;s16s19;s21;s10s11;s20s22;s16;s17;s17;s18;s18;s24;s8s22;s13s23;s14s23;d11;s15;d9;d10;s24;s1;s2;s3;s4;s5;s8;s12;s12;s13;s14;s19;s19;s20;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;2.6012,3.5105,0;1.7306,3.0079,0;2.6071,4.5156,0;.8631,4.5104,0;8.7128,4.5824,0;3.0132,6.5502,0;-.0382,7.1162,0;0,3.0104,0;7.8174,5.0277,0;2.6675,7.4885,0;-1.0226,6.9406,0;7.6214,3.7023,0;7.0856,2.8563,0;6.9841,4.4749,0;6.0503,4.1047,0;1.7337,5.013,0;6.1175,3.1067,0;7.7554,6.0258,0;3.3072,8.2571,0;1.682,7.6583,0;-1.6669,7.7054,0;-1.3628,6.0002,0;5.8623,1.3754,0;4.3257,3.8076,0;2.3734,5.7816,0;.6061,6.3514,0;-.0036,5.0092,0;-.866,3.5104,0;1.7292,2.0079,0;3.4731,5.0156,0;5.1182,3.1463,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7712,3.0403,0;8.7438,4.0833,0;9.1295,4.8587,0;3.5059,6.4653,0;.1319,7.5864,0;7.9715,4.0593,0;8.0133,3.3917,0;7.5335,2.634,0;6.9109,2.3878,0;6.7525,4.9181,0;5.915,4.586,0;7.2563,5.9947,0;8.2544,6.0568,0;7.7244,6.5248,0;3.6915,7.9372,0;2.923,8.577,0;3.6271,8.6414,0;1.5971,7.1655,0;1.7669,8.151,0;1.1893,7.7432,0;-1.2845,8.0275,0;-2.0493,7.3832,0;-1.9891,8.0878,0;-.8926,5.8301,0;-1.833,6.1703,0;-1.5329,5.53,0;6.3569,1.3025,0;5.3676,1.4483,0;5.7893,.8807,0;4.4106,3.3148,0;4.2409,4.3003,0;1.9891,6.1015,0;2.7577,5.4617,0;.2237,6.0292,0;.9885,6.6735,0;4.8513,2.7235,0;
Duplicates	ChEBI5833_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5833_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5833_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5833_t1.sdf