CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183950 (98698)

Formula C₂₉H₄₄O₆

MW 488.66

InChIKey VZRKWGPIZJDNHC-RPGFEBOUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 5.0231

PSA 115.06

MR 135.04

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.94261

PM7_Total_Energy_ev -5930.25483

PM7_Electronic_Energy_ev -63905.18634

PM7_Dipole_Debye 4.50878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev 0.678

PM7_COSMO_Area_square_ang 442.18

PM7_COSMO_Volue_cubic_ang 610.15

PM7_Electron_Affinity_ev -0.678

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 9.741

PM7_Global_Hardness_ev 4.8705

PM7_Global_Softness_ev 0.2053177291859152

PM7_Chemical_Potential_ev -4.1925

PM7_Electronigativity_ev 4.1925

PM7_Back_Donation_Energy_ev -1.217625

PM7_Electrophilicity_ev 1.8044406375115492

OPENEYE_Name (2~{S},3~{R},4~{S},4~{a}~{R},6~{a}~{R},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-2,3-dihydroxy-4,6~{a},11,11,14~{b}-pentamethyl-2,3,4~{a},5,6,7,8,9,10,12,12~{a},13,14,14~{a}-tetradecahydro-1~{H}-picene-4,8~{a}-dicarboxylic acid

SMILES C12=C(CCC3(C1CC(CC3)(C)C)C(=O)O)C4(CCC5C(C(C(CC5(C4CC2)C)O)O)(C(=O)O)C)C

Canonical_SMILES O[C@H]1C[C@@]2(C)[C@H]([C@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CCC2=C1CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C

InChI 1/C29H44O6/c1-25(2)12-13-29(24(34)35)11-8-17-16(18(29)14-25)6-7-20-26(17,3)10-9-21-27(20,4)15-19(30)22(31)28(21,5)23(32)33/h18-22,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/f/h32,34H

InChI_3D 1S/C29H44O6/c1-25(2)12-13-29(24(34)35)11-8-17-16(18(29)14-25)6-7-20-26(17,3)10-9-21-27(20,4)15-19(30)22(31)28(21,5)23(32)33/h18-22,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t18-,19-,20-,21+,22-,26-,27+,28-,29+/m0/s1

AuxInfo 1/1/N:28,29,25,27,26,5,7,6,9,10,8,12,11,13,14,1,2,15,18,16,17,19,4,3,24,20,23,22,21,34,35,31,33,30,32/E:(1,2)(32,33)(34,35)/F:28,29,25,27,26,5,7,6,9,10,8,12,11,13,14,1,2,15,18,16,17,19,4,3,24,20,23,22,21,34,35,33,31,32,30/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s5;s6;;s9;;s11;;;s1s13;s7;s9;s14;s18;s2s10s16;s3s8s11s15;s4s17s19;s14s16s17;s12s13;s20;s22;s23;s24;s24;d3;d4;s3;s4;s18;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;s33;s34;s35;/rC:2.6493,1.5422,0;3.5317,1.0396,0;1.7763,-1.7449,0;8.7278,3.411,0;2.6401,2.5522,0;3.5418,.0098,0;3.5105,3.0678,0;2.6562,-.5039,0;6.1565,1.5628,0;5.281,1.0517,0;.8855,-.5114,0;;.8832,1.536,0;5.2574,4.0777,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.1179,4.5898,0;6.9982,4.0965,0;4.4023,1.5534,0;1.7702,.0051,0;7.0072,3.0915,0;5.2686,3.0777,0;.0015,1.0247,0;3.533,2.0477,0;7.6207,1.4526,0;5.276,2.0777,0;-1.722,.7214,0;-.5983,2.6687,0;.912,-2.2479,0;9.3775,2.6507,0;2.6441,-2.2419,0;9.0613,4.3537,0;4.9756,5.9155,0;7.5777,5.7478,0;2.1486,2.4606,0;2.4642,3.0202,0;4.0336,.1002,0;3.715,-.4593,0;3.1849,3.4473,0;3.8278,3.4543,0;2.9784,-.8863,0;2.3356,-.8876,0;6.648,1.6547,0;6.3311,1.0943,0;5.6042,.6702,0;4.9615,.6671,0;1.2081,-.8934,0;.5647,-.8949,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;4.7661,3.985,0;5.0805,4.5454,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;6.4343,4.977,0;7.4915,4.0147,0;3.2859,1.6131,0;3.7802,2.4824,0;3.0984,2.2949,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;5.776,2.0814,0;4.7761,2.074,0;5.2798,1.5777,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2144,.6347,0;-1.068,2.4973,0;-.1286,2.8401,0;-.7697,3.1384,0;2.6458,-2.7419,0;9.5529,4.445,0;5.1404,6.3876,0;8.0691,5.8403,0;

Duplicates ChEBI183950

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183950.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183950.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183950.sdf

Formula	C₂₉H₄₄O₆
MW	488.66
InChIKey	VZRKWGPIZJDNHC-RPGFEBOUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	5.0231
PSA	115.06
MR	135.04
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.94261
PM7_Total_Energy_ev	-5930.25483
PM7_Electronic_Energy_ev	-63905.18634
PM7_Dipole_Debye	4.50878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	0.678
PM7_COSMO_Area_square_ang	442.18
PM7_COSMO_Volue_cubic_ang	610.15
PM7_Electron_Affinity_ev	-0.678
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	9.741
PM7_Global_Hardness_ev	4.8705
PM7_Global_Softness_ev	0.2053177291859152
PM7_Chemical_Potential_ev	-4.1925
PM7_Electronigativity_ev	4.1925
PM7_Back_Donation_Energy_ev	-1.217625
PM7_Electrophilicity_ev	1.8044406375115492
OPENEYE_Name	(2~{S},3~{R},4~{S},4~{a}~{R},6~{a}~{R},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-2,3-dihydroxy-4,6~{a},11,11,14~{b}-pentamethyl-2,3,4~{a},5,6,7,8,9,10,12,12~{a},13,14,14~{a}-tetradecahydro-1~{H}-picene-4,8~{a}-dicarboxylic acid
SMILES	C12=C(CCC3(C1CC(CC3)(C)C)C(=O)O)C4(CCC5C(C(C(CC5(C4CC2)C)O)O)(C(=O)O)C)C
Canonical_SMILES	O[C@H]1C[C@@]2(C)[C@H]([C@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CCC2=C1CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C
InChI	1/C29H44O6/c1-25(2)12-13-29(24(34)35)11-8-17-16(18(29)14-25)6-7-20-26(17,3)10-9-21-27(20,4)15-19(30)22(31)28(21,5)23(32)33/h18-22,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/f/h32,34H
InChI_3D	1S/C29H44O6/c1-25(2)12-13-29(24(34)35)11-8-17-16(18(29)14-25)6-7-20-26(17,3)10-9-21-27(20,4)15-19(30)22(31)28(21,5)23(32)33/h18-22,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t18-,19-,20-,21+,22-,26-,27+,28-,29+/m0/s1
AuxInfo	1/1/N:28,29,25,27,26,5,7,6,9,10,8,12,11,13,14,1,2,15,18,16,17,19,4,3,24,20,23,22,21,34,35,31,33,30,32/E:(1,2)(32,33)(34,35)/F:28,29,25,27,26,5,7,6,9,10,8,12,11,13,14,1,2,15,18,16,17,19,4,3,24,20,23,22,21,34,35,33,31,32,30/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s5;s6;;s9;;s11;;;s1s13;s7;s9;s14;s18;s2s10s16;s3s8s11s15;s4s17s19;s14s16s17;s12s13;s20;s22;s23;s24;s24;d3;d4;s3;s4;s18;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;s33;s34;s35;/rC:2.6493,1.5422,0;3.5317,1.0396,0;1.7763,-1.7449,0;8.7278,3.411,0;2.6401,2.5522,0;3.5418,.0098,0;3.5105,3.0678,0;2.6562,-.5039,0;6.1565,1.5628,0;5.281,1.0517,0;.8855,-.5114,0;;.8832,1.536,0;5.2574,4.0777,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.1179,4.5898,0;6.9982,4.0965,0;4.4023,1.5534,0;1.7702,.0051,0;7.0072,3.0915,0;5.2686,3.0777,0;.0015,1.0247,0;3.533,2.0477,0;7.6207,1.4526,0;5.276,2.0777,0;-1.722,.7214,0;-.5983,2.6687,0;.912,-2.2479,0;9.3775,2.6507,0;2.6441,-2.2419,0;9.0613,4.3537,0;4.9756,5.9155,0;7.5777,5.7478,0;2.1486,2.4606,0;2.4642,3.0202,0;4.0336,.1002,0;3.715,-.4593,0;3.1849,3.4473,0;3.8278,3.4543,0;2.9784,-.8863,0;2.3356,-.8876,0;6.648,1.6547,0;6.3311,1.0943,0;5.6042,.6702,0;4.9615,.6671,0;1.2081,-.8934,0;.5647,-.8949,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;4.7661,3.985,0;5.0805,4.5454,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;6.4343,4.977,0;7.4915,4.0147,0;3.2859,1.6131,0;3.7802,2.4824,0;3.0984,2.2949,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;5.776,2.0814,0;4.7761,2.074,0;5.2798,1.5777,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2144,.6347,0;-1.068,2.4973,0;-.1286,2.8401,0;-.7697,3.1384,0;2.6458,-2.7419,0;9.5529,4.445,0;5.1404,6.3876,0;8.0691,5.8403,0;
Duplicates	ChEBI183950
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183950.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183950.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183950.sdf