CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6995 (3180)

Formula C₃₃H₃₆O₇

MW 544.64

InChIKey COQAPWLZSHQTKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.75

logP 5.6271

PSA 99.13

MR 152.486

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.41156

PM7_Total_Energy_ev -6605.51492

PM7_Electronic_Energy_ev -72195.49361

PM7_Dipole_Debye 4.70738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.83

PM7_LUMO_Energy_ev -1.171

PM7_COSMO_Area_square_ang 492.98

PM7_COSMO_Volue_cubic_ang 658.37

PM7_Electron_Affinity_ev 1.171

PM7_Ionization_Energy_ev 8.83

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -5.0005

PM7_Electronigativity_ev 5.0005

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 3.264786558297428

OPENEYE_Name (~{Z})-4-[(1~{S},2~{S},17~{S},19~{R})-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-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-pentaen-19-yl]-2-methyl-but-2-enal

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

Canonical_SMILES O=C/C(=CC[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/C33H36O7/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/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3

InChI_3D 1S/C33H36O7/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/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-/t19-,23+,32+,33-/m1/s1

AuxInfo 1/0/N:26,27,25,28,29,30,31,14,32,13,7,8,33,9,18,15,17,16,19,1,3,11,20,2,6,10,4,5,12,21,24,23,22,36,40,34,35,37,38,39/E:(1,2)(4,5)(6,7)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s1;d7;;s2;d9s10;;;;;w13s15;d14;;s9s12s18;s18;s8;s11s20;s12s22;s20;s16;s17;s17;s21;s21;s24;s24;s3s14;s13s23;d10;d12;d15;s4s21;s5s22;s23s24;s6;s7;s8;s9;s13;s14;s15;s18;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;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;4.25,-2.5981,0;-1.375,-4.1136,0;4.25,-.866,0;4.75,-1.732,0;-2.375,-4.1136,0;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;5.75,-1.732,0;-2.875,-3.2476,0;-2.875,-4.9796,0;-3.3406,-1.1249,0;-2.766,.6428,0;3.171,-5.4374,0;.829,-5.4374,0;-.875,-3.2476,0;3.25,-2.5981,0;3,0,0;0,-1.7321,0;4.75,0,0;-1.5,-.866,0;1.5,-2.5981,0;1.191,-3.5491,0;1.5,.866,0;-.25,1.299,0;-1.75,1.299,0;2.75,-.433,0;4.5,-3.0311,0;-1.125,-4.5466,0;3.75,-.866,0;4.2112,-4.022,0;3.5999,-4.2206,0;1.75,-1.299,0;2.4045,-3.843,0;5.75,-1.232,0;5.75,-2.232,0;6.25,-1.732,0;-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;-3.662,-.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;3.25,-3.0981,0;3.25,-2.0981,0;1.25,1.299,0;

Duplicates ChEBI6995

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6995.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6995.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6995.sdf

Formula	C₃₃H₃₆O₇
MW	544.64
InChIKey	COQAPWLZSHQTKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.75
logP	5.6271
PSA	99.13
MR	152.486
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.41156
PM7_Total_Energy_ev	-6605.51492
PM7_Electronic_Energy_ev	-72195.49361
PM7_Dipole_Debye	4.70738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.83
PM7_LUMO_Energy_ev	-1.171
PM7_COSMO_Area_square_ang	492.98
PM7_COSMO_Volue_cubic_ang	658.37
PM7_Electron_Affinity_ev	1.171
PM7_Ionization_Energy_ev	8.83
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-5.0005
PM7_Electronigativity_ev	5.0005
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	3.264786558297428
OPENEYE_Name	(~{Z})-4-[(1~{S},2~{S},17~{S},19~{R})-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-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-pentaen-19-yl]-2-methyl-but-2-enal
SMILES	c12c(c(c3c(c1O)C(=O)C4=CC5C(=O)C6(C4(O3)C(C5)C(O6)(C)C)CC=C(C=O)C)CC=C(C)C)OC(C=C2)(C)C
Canonical_SMILES	O=C/C(=CC[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/C33H36O7/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/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3
InChI_3D	1S/C33H36O7/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/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-/t19-,23+,32+,33-/m1/s1
AuxInfo	1/0/N:26,27,25,28,29,30,31,14,32,13,7,8,33,9,18,15,17,16,19,1,3,11,20,2,6,10,4,5,12,21,24,23,22,36,40,34,35,37,38,39/E:(1,2)(4,5)(6,7)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s1;d7;;s2;d9s10;;;;;w13s15;d14;;s9s12s18;s18;s8;s11s20;s12s22;s20;s16;s17;s17;s21;s21;s24;s24;s3s14;s13s23;d10;d12;d15;s4s21;s5s22;s23s24;s6;s7;s8;s9;s13;s14;s15;s18;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;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;4.25,-2.5981,0;-1.375,-4.1136,0;4.25,-.866,0;4.75,-1.732,0;-2.375,-4.1136,0;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;5.75,-1.732,0;-2.875,-3.2476,0;-2.875,-4.9796,0;-3.3406,-1.1249,0;-2.766,.6428,0;3.171,-5.4374,0;.829,-5.4374,0;-.875,-3.2476,0;3.25,-2.5981,0;3,0,0;0,-1.7321,0;4.75,0,0;-1.5,-.866,0;1.5,-2.5981,0;1.191,-3.5491,0;1.5,.866,0;-.25,1.299,0;-1.75,1.299,0;2.75,-.433,0;4.5,-3.0311,0;-1.125,-4.5466,0;3.75,-.866,0;4.2112,-4.022,0;3.5999,-4.2206,0;1.75,-1.299,0;2.4045,-3.843,0;5.75,-1.232,0;5.75,-2.232,0;6.25,-1.732,0;-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;-3.662,-.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;3.25,-3.0981,0;3.25,-2.0981,0;1.25,1.299,0;
Duplicates	ChEBI6995
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6995.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6995.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6995.sdf