CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190372 (104433)

Formula C₃₃H₃₈O₇

MW 546.66

InChIKey UWZMGTSPGQXAAP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.25

logP 5.4205

PSA 102.29

MR 153.447

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.54074

PM7_Total_Energy_ev -6632.75989

PM7_Electronic_Energy_ev -75579.09092

PM7_Dipole_Debye 1.66742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.528

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 462.93

PM7_COSMO_Volue_cubic_ang 666.03

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 8.528

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 2.8119138856551547

OPENEYE_Name (1~{R},2~{R},17~{R},19~{S})-12-hydroxy-19-[(~{E})-4-hydroxy-3-methyl-but-2-enyl]-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4,6(11),9,12,15-pentaene-14,18-dione

SMILES c12c(c(c3c(c1O)C(=O)C4=CC5C(=O)C6(C4(O3)C(C5)C(O6)(C)C)CC=C(C)CO)CC=C(C)C)OC(C=C2)(C)C

Canonical_SMILES OC/C(=C/C[C@@]12OC([C@@H]3[C@@]42Oc2c(C(=O)C4=C[C@H](C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C

InChI 1/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3

InChI_3D 1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3/b18-10+/t19-,23+,32+,33-/m0/s1

AuxInfo 1/0/N:24,25,26,27,28,29,30,13,31,14,7,8,32,9,17,33,15,16,18,1,3,11,19,2,6,10,4,5,12,20,23,22,21,40,39,34,35,36,37,38/E:(1,2)(4,5)(6,7)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s1;d7;;s2;d9s10;;;;d13;w14;;s9s12s17;s17;s8;s11s19;s12s21;s19;s15;s15;s16;s20;s20;s23;s23;s3s13;s14s22;s16;d10;d12;s4s20;s5s21;s22s23;s6;s33;s7;s8;s9;s13;s14;s17;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s39;s40;/rC:;1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,-1.7321,0;1,0,0;-.5,.866,0;-1.5,.866,0;2.5,-.866,0;2.5,-.866,0;3,-1.7321,0;1,-1.7321,0;-1.375,-4.1136,0;2.875,-.2165,0;-2.375,-4.1136,0;3.875,-.2165,0;3.7872,-3.757,0;1.5,-.866,0;2.809,-3.5491,0;-2,0,0;2.5,-2.5981,0;1.5,-2.5981,0;2,-4.1369,0;-2.875,-3.2476,0;-2.875,-4.9796,0;4.375,-1.0825,0;-3.3406,-1.1249,0;-2.766,.6428,0;3.171,-5.4374,0;.829,-5.4374,0;-.875,-3.2476,0;2.375,-1.0825,0;4.375,.6495,0;3,0,0;0,-1.7321,0;-1.5,-.866,0;1.5,-2.5981,0;1.191,-3.5491,0;1.5,.866,0;4.875,1.5155,0;-.25,1.299,0;-1.75,1.299,0;2.75,-.433,0;-1.125,-4.5466,0;2.625,.2165,0;4.2112,-4.022,0;3.5999,-4.2206,0;1.75,-1.299,0;2.3335,-3.3946,0;-2.442,-2.9976,0;-3.308,-3.4976,0;-3.125,-2.8146,0;-3.308,-4.7296,0;-2.442,-5.2296,0;-3.125,-5.4127,0;3.942,-1.3325,0;4.808,-.8325,0;4.625,-1.5155,0;-3.662,-.7419,0;-3.0192,-1.5079,0;-3.7236,-1.4463,0;-3.0874,.2598,0;-2.4446,1.0258,0;-3.1491,.9642,0;3.5426,-5.1029,0;2.7994,-5.772,0;3.5055,-5.809,0;1.2006,-5.772,0;.4575,-5.1029,0;.4945,-5.809,0;-1.308,-2.9976,0;-.442,-3.4976,0;2.808,-1.3325,0;1.942,-.8325,0;3.942,.8995,0;4.808,.3995,0;1.25,1.299,0;4.625,1.9486,0;

Duplicates ChEBI190372

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190372.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190372.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190372.sdf

Formula	C₃₃H₃₈O₇
MW	546.66
InChIKey	UWZMGTSPGQXAAP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.25
logP	5.4205
PSA	102.29
MR	153.447
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.54074
PM7_Total_Energy_ev	-6632.75989
PM7_Electronic_Energy_ev	-75579.09092
PM7_Dipole_Debye	1.66742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.528
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	462.93
PM7_COSMO_Volue_cubic_ang	666.03
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	8.528
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	2.8119138856551547
OPENEYE_Name	(1~{R},2~{R},17~{R},19~{S})-12-hydroxy-19-[(~{E})-4-hydroxy-3-methyl-but-2-enyl]-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4,6(11),9,12,15-pentaene-14,18-dione
SMILES	c12c(c(c3c(c1O)C(=O)C4=CC5C(=O)C6(C4(O3)C(C5)C(O6)(C)C)CC=C(C)CO)CC=C(C)C)OC(C=C2)(C)C
Canonical_SMILES	OC/C(=C/C[C@@]12OC([C@@H]3[C@@]42Oc2c(C(=O)C4=C[C@H](C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C
InChI	1/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3
InChI_3D	1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3/b18-10+/t19-,23+,32+,33-/m0/s1
AuxInfo	1/0/N:24,25,26,27,28,29,30,13,31,14,7,8,32,9,17,33,15,16,18,1,3,11,19,2,6,10,4,5,12,20,23,22,21,40,39,34,35,36,37,38/E:(1,2)(4,5)(6,7)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s1;d7;;s2;d9s10;;;;d13;w14;;s9s12s17;s17;s8;s11s19;s12s21;s19;s15;s15;s16;s20;s20;s23;s23;s3s13;s14s22;s16;d10;d12;s4s20;s5s21;s22s23;s6;s33;s7;s8;s9;s13;s14;s17;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s39;s40;/rC:;1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,-1.7321,0;1,0,0;-.5,.866,0;-1.5,.866,0;2.5,-.866,0;2.5,-.866,0;3,-1.7321,0;1,-1.7321,0;-1.375,-4.1136,0;2.875,-.2165,0;-2.375,-4.1136,0;3.875,-.2165,0;3.7872,-3.757,0;1.5,-.866,0;2.809,-3.5491,0;-2,0,0;2.5,-2.5981,0;1.5,-2.5981,0;2,-4.1369,0;-2.875,-3.2476,0;-2.875,-4.9796,0;4.375,-1.0825,0;-3.3406,-1.1249,0;-2.766,.6428,0;3.171,-5.4374,0;.829,-5.4374,0;-.875,-3.2476,0;2.375,-1.0825,0;4.375,.6495,0;3,0,0;0,-1.7321,0;-1.5,-.866,0;1.5,-2.5981,0;1.191,-3.5491,0;1.5,.866,0;4.875,1.5155,0;-.25,1.299,0;-1.75,1.299,0;2.75,-.433,0;-1.125,-4.5466,0;2.625,.2165,0;4.2112,-4.022,0;3.5999,-4.2206,0;1.75,-1.299,0;2.3335,-3.3946,0;-2.442,-2.9976,0;-3.308,-3.4976,0;-3.125,-2.8146,0;-3.308,-4.7296,0;-2.442,-5.2296,0;-3.125,-5.4127,0;3.942,-1.3325,0;4.808,-.8325,0;4.625,-1.5155,0;-3.662,-.7419,0;-3.0192,-1.5079,0;-3.7236,-1.4463,0;-3.0874,.2598,0;-2.4446,1.0258,0;-3.1491,.9642,0;3.5426,-5.1029,0;2.7994,-5.772,0;3.5055,-5.809,0;1.2006,-5.772,0;.4575,-5.1029,0;.4945,-5.809,0;-1.308,-2.9976,0;-.442,-3.4976,0;2.808,-1.3325,0;1.942,-.8325,0;3.942,.8995,0;4.808,.3995,0;1.25,1.299,0;4.625,1.9486,0;
Duplicates	ChEBI190372
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190372.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190372.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190372.sdf