CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9602_t1 (4388)

Formula C₂₈H₃₆O₃

MW 420.59

InChIKey VPILZVVPRVWENM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 5.7951

PSA 51.21

MR 124.278

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.14241

PM7_Total_Energy_ev -4810.20667

PM7_Electronic_Energy_ev -48930.01042

PM7_Dipole_Debye 5.10184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.43

PM7_LUMO_Energy_ev -1.674

PM7_COSMO_Area_square_ang 399.38

PM7_COSMO_Volue_cubic_ang 535.59

PM7_Electron_Affinity_ev 1.674

PM7_Ionization_Energy_ev 9.43

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -5.552

PM7_Electronigativity_ev 5.552

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 3.974304280556988

OPENEYE_Name (6~{a}~{S},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{R},12~{a}~{R},14~{a}~{R})-4,6~{a},6~{b},8~{a},11,14~{a}-hexamethyl-7,8,9,11,12,12~{a},13,14-octahydro-6~{a}~{H}-picene-2,3,10-trione

SMILES C1=CC2C(C3=CC(=O)C(=O)C(=C31)C)(CCC4(C2(CCC5(C4CC(C(=O)C5)C)C)C)C)C

Canonical_SMILES C[C@@H]1C[C@@H]2[C@@](CC1=O)(C)CC[C@@]1([C@]2(C)CC[C@@]2([C@H]1C=CC1=C(C(=O)C(=O)C=C21)C)C)C

InChI 1/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,22-23H,9-13,15H2,1-6H3

InChI_3D 1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,22-23H,9-13,15H2,1-6H3/t16-,22-,23-,25+,26+,27+,28-/m1/s1

AuxInfo 1/0/N:24,23,27,25,26,28,1,2,15,12,13,14,16,3,11,17,6,4,5,9,10,8,18,7,21,19,20,22,29,30,31/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3s4;d4;s6;s2;s3s7;;s10;;;s12;s13;;s10s16;s16;s5s8s12;s8s13;s11s15s18;s14s18s20;s6;s17;s19;s20;s21;s22;d9;d10;d7;s1;s2;s3;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:2.6562,-.5039,0;3.5418,.0098,0;.8832,1.536,0;1.7702,.0051,0;1.7692,1.0293,0;.8855,-.5114,0;;3.5317,1.0396,0;.0015,1.0247,0;6.9982,4.0965,0;7.0072,3.0915,0;2.6401,2.5522,0;5.281,1.0517,0;3.5105,3.0678,0;6.1565,1.5628,0;5.2574,4.0777,0;6.1179,4.5898,0;5.2686,3.0777,0;2.6493,1.5422,0;4.4023,1.5534,0;6.1432,2.582,0;4.3987,2.5674,0;.8879,-1.5114,0;4.9756,5.9155,0;1.1373,.6611,0;4.4149,-.1966,0;6.1346,3.582,0;5.2673,2.0719,0;-.8646,1.5245,0;7.8587,4.6059,0;-.8664,-.4993,0;2.6572,-1.0039,0;3.9763,-.2376,0;.8817,2.036,0;3.5278,1.5396,0;7.4988,3.1828,0;7.1825,2.6232,0;2.1486,2.4606,0;2.4642,3.0202,0;5.6042,.6702,0;4.9615,.6671,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;4.7661,3.985,0;5.0805,4.5454,0;6.4343,4.977,0;4.8333,3.3238,0;1.3878,-1.5102,0;.3879,-1.5126,0;.889,-2.0114,0;4.5968,5.5892,0;5.3544,6.2419,0;4.6492,6.2943,0;1.3891,.2291,0;.8856,1.0931,0;.7053,.4093,0;4.9149,-.193,0;3.9149,-.2001,0;4.4185,-.6965,0;5.6346,3.5777,0;6.6346,3.5863,0;6.1303,4.0819,0;5.5151,2.5063,0;5.0196,1.6376,0;5.7016,1.8242,0;

Duplicates ChEBI9602_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9602_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9602_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9602_t1.sdf

Formula	C₂₈H₃₆O₃
MW	420.59
InChIKey	VPILZVVPRVWENM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	5.7951
PSA	51.21
MR	124.278
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.14241
PM7_Total_Energy_ev	-4810.20667
PM7_Electronic_Energy_ev	-48930.01042
PM7_Dipole_Debye	5.10184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.43
PM7_LUMO_Energy_ev	-1.674
PM7_COSMO_Area_square_ang	399.38
PM7_COSMO_Volue_cubic_ang	535.59
PM7_Electron_Affinity_ev	1.674
PM7_Ionization_Energy_ev	9.43
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-5.552
PM7_Electronigativity_ev	5.552
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	3.974304280556988
OPENEYE_Name	(6~{a}~{S},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{R},12~{a}~{R},14~{a}~{R})-4,6~{a},6~{b},8~{a},11,14~{a}-hexamethyl-7,8,9,11,12,12~{a},13,14-octahydro-6~{a}~{H}-picene-2,3,10-trione
SMILES	C1=CC2C(C3=CC(=O)C(=O)C(=C31)C)(CCC4(C2(CCC5(C4CC(C(=O)C5)C)C)C)C)C
Canonical_SMILES	C[C@@H]1C[C@@H]2[C@@](CC1=O)(C)CC[C@@]1([C@]2(C)CC[C@@]2([C@H]1C=CC1=C(C(=O)C(=O)C=C21)C)C)C
InChI	1/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,22-23H,9-13,15H2,1-6H3
InChI_3D	1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,22-23H,9-13,15H2,1-6H3/t16-,22-,23-,25+,26+,27+,28-/m1/s1
AuxInfo	1/0/N:24,23,27,25,26,28,1,2,15,12,13,14,16,3,11,17,6,4,5,9,10,8,18,7,21,19,20,22,29,30,31/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3s4;d4;s6;s2;s3s7;;s10;;;s12;s13;;s10s16;s16;s5s8s12;s8s13;s11s15s18;s14s18s20;s6;s17;s19;s20;s21;s22;d9;d10;d7;s1;s2;s3;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:2.6562,-.5039,0;3.5418,.0098,0;.8832,1.536,0;1.7702,.0051,0;1.7692,1.0293,0;.8855,-.5114,0;;3.5317,1.0396,0;.0015,1.0247,0;6.9982,4.0965,0;7.0072,3.0915,0;2.6401,2.5522,0;5.281,1.0517,0;3.5105,3.0678,0;6.1565,1.5628,0;5.2574,4.0777,0;6.1179,4.5898,0;5.2686,3.0777,0;2.6493,1.5422,0;4.4023,1.5534,0;6.1432,2.582,0;4.3987,2.5674,0;.8879,-1.5114,0;4.9756,5.9155,0;1.1373,.6611,0;4.4149,-.1966,0;6.1346,3.582,0;5.2673,2.0719,0;-.8646,1.5245,0;7.8587,4.6059,0;-.8664,-.4993,0;2.6572,-1.0039,0;3.9763,-.2376,0;.8817,2.036,0;3.5278,1.5396,0;7.4988,3.1828,0;7.1825,2.6232,0;2.1486,2.4606,0;2.4642,3.0202,0;5.6042,.6702,0;4.9615,.6671,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;4.7661,3.985,0;5.0805,4.5454,0;6.4343,4.977,0;4.8333,3.3238,0;1.3878,-1.5102,0;.3879,-1.5126,0;.889,-2.0114,0;4.5968,5.5892,0;5.3544,6.2419,0;4.6492,6.2943,0;1.3891,.2291,0;.8856,1.0931,0;.7053,.4093,0;4.9149,-.193,0;3.9149,-.2001,0;4.4185,-.6965,0;5.6346,3.5777,0;6.6346,3.5863,0;6.1303,4.0819,0;5.5151,2.5063,0;5.0196,1.6376,0;5.7016,1.8242,0;
Duplicates	ChEBI9602_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9602_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9602_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9602_t1.sdf