CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191839_s0 (105582)

Formula C₃₀H₄₆O₄

MW 470.69

InChIKey MFYBXHRQBFYAQZ-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 6.2685

PSA 74.6

MR 137.114

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.71563

PM7_Total_Energy_ev -5488.16042

PM7_Electronic_Energy_ev -61681.90924

PM7_Dipole_Debye 2.37561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.101

PM7_LUMO_Energy_ev 0.845

PM7_COSMO_Area_square_ang 431.35

PM7_COSMO_Volue_cubic_ang 602.99

PM7_Electron_Affinity_ev -0.845

PM7_Ionization_Energy_ev 9.101

PM7_Energy_Gap_ev 9.946

PM7_Global_Hardness_ev 4.973

PM7_Global_Softness_ev 0.20108586366378445

PM7_Chemical_Potential_ev -4.128

PM7_Electronigativity_ev 4.128

PM7_Back_Donation_Energy_ev -1.24325

PM7_Electrophilicity_ev 1.7132901669012668

OPENEYE_Name (1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{S},7~{R},8~{a}~{S},12~{a}~{R},14~{b}~{R})-7-hydroxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-oxo-1,2,3,4,5,6,6~{a},7,8,8~{a},11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid

SMILES C1=C2C3C(C(CCC3(CCC2(C4(C(C1)C5(CCC(=O)C(C5CC4O)(C)C)C)C)C)C(=O)O)C)C

Canonical_SMILES C[C@@H]1CC[C@]2([C@H]([C@H]1C)C1=CC[C@H]3[C@]([C@]1(CC2)C)(C)[C@H](O)C[C@H]1[C@]3(C)CCC(=O)C1(C)C)C(=O)O

InChI 1/C30H46O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(24(30)18(17)2)8-9-20-27(5)12-11-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H46O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(24(30)18(17)2)8-9-20-27(5)12-11-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21-,23-,24-,27-,28+,29-,30+/m1/s1

AuxInfo 1/1/N:24,25,27,28,29,26,30,1,5,8,6,7,10,9,11,12,16,17,2,14,15,3,18,13,4,20,22,19,23,21,31,34,32,33/E:(3,4)(33,34)/F:24,25,27,28,29,26,30,1,5,8,6,7,10,9,11,12,16,17,2,14,15,3,18,13,4,20,22,19,23,21,31,34,33,32/E:(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;s6;;;s8;s9;;s2;s5;s12;s8;s13s16;s12;s2s9;s3s15;s4s10s11s13;s7s14s15;s14s18s19;s16;s17;s19;s20;s20;s22;s23;d3;d4;s4;s18;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;s34;/rC:3.5105,3.0678,0;4.3987,2.5674,0;;7.6684,1.7239,0;2.6401,2.5522,0;.0015,1.0247,0;.8832,1.536,0;6.9982,4.0965,0;5.281,1.0517,0;7.0072,3.0915,0;6.1565,1.5628,0;2.6562,-.5039,0;5.2686,3.0777,0;2.6493,1.5422,0;1.7702,.0051,0;6.1179,4.5898,0;5.2574,4.0777,0;3.5418,.0098,0;4.4023,1.5534,0;.8855,-.5114,0;6.1432,2.582,0;1.7692,1.0293,0;3.5317,1.0396,0;4.9756,5.9155,0;4.2747,3.8924,0;5.2662,2.057,0;1.5307,-1.2754,0;-.2373,-1.8537,0;2.6365,.5315,0;3.524,2.0396,0;-.8664,-.4993,0;7.6795,.724,0;8.5288,2.2335,0;4.1479,-1.6319,0;3.5051,3.5678,0;2.1486,2.4606,0;2.4642,3.0202,0;-.4909,.938,0;-.1699,1.4944,0;.5608,1.9182,0;1.2033,1.9201,0;7.1638,4.5683,0;7.4915,4.0147,0;5.6042,.6702,0;4.9615,.6671,0;7.4988,3.1828,0;7.1825,2.6232,0;6.648,1.6547,0;6.3311,1.0943,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6992,3.3318,0;2.2147,1.7893,0;1.3365,.2538,0;6.4343,4.977,0;5.0805,4.5454,0;4.0336,.1002,0;5.3544,6.2419,0;4.6492,6.2943,0;4.5968,5.5892,0;4.3674,3.401,0;4.1821,4.3837,0;3.7834,3.7997,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;1.1487,-1.598,0;1.9127,-.9528,0;1.8533,-1.6574,0;-.6208,-1.5329,0;.1462,-2.1745,0;-.5581,-2.2372,0;2.8854,.9651,0;3.0701,.2826,0;2.3876,.0978,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;8.9646,1.9884,0;4.6407,-1.7164,0;

Duplicates ChEBI191839_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191839_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191839_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191839_s0.sdf

Formula	C₃₀H₄₆O₄
MW	470.69
InChIKey	MFYBXHRQBFYAQZ-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	6.2685
PSA	74.6
MR	137.114
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.71563
PM7_Total_Energy_ev	-5488.16042
PM7_Electronic_Energy_ev	-61681.90924
PM7_Dipole_Debye	2.37561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.101
PM7_LUMO_Energy_ev	0.845
PM7_COSMO_Area_square_ang	431.35
PM7_COSMO_Volue_cubic_ang	602.99
PM7_Electron_Affinity_ev	-0.845
PM7_Ionization_Energy_ev	9.101
PM7_Energy_Gap_ev	9.946
PM7_Global_Hardness_ev	4.973
PM7_Global_Softness_ev	0.20108586366378445
PM7_Chemical_Potential_ev	-4.128
PM7_Electronigativity_ev	4.128
PM7_Back_Donation_Energy_ev	-1.24325
PM7_Electrophilicity_ev	1.7132901669012668
OPENEYE_Name	(1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{S},7~{R},8~{a}~{S},12~{a}~{R},14~{b}~{R})-7-hydroxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-oxo-1,2,3,4,5,6,6~{a},7,8,8~{a},11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(C(C1)C5(CCC(=O)C(C5CC4O)(C)C)C)C)C)C(=O)O)C)C
Canonical_SMILES	C[C@@H]1CC[C@]2([C@H]([C@H]1C)C1=CC[C@H]3[C@]([C@]1(CC2)C)(C)[C@H](O)C[C@H]1[C@]3(C)CCC(=O)C1(C)C)C(=O)O
InChI	1/C30H46O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(24(30)18(17)2)8-9-20-27(5)12-11-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H46O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(24(30)18(17)2)8-9-20-27(5)12-11-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21-,23-,24-,27-,28+,29-,30+/m1/s1
AuxInfo	1/1/N:24,25,27,28,29,26,30,1,5,8,6,7,10,9,11,12,16,17,2,14,15,3,18,13,4,20,22,19,23,21,31,34,32,33/E:(3,4)(33,34)/F:24,25,27,28,29,26,30,1,5,8,6,7,10,9,11,12,16,17,2,14,15,3,18,13,4,20,22,19,23,21,31,34,33,32/E:(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;s6;;;s8;s9;;s2;s5;s12;s8;s13s16;s12;s2s9;s3s15;s4s10s11s13;s7s14s15;s14s18s19;s16;s17;s19;s20;s20;s22;s23;d3;d4;s4;s18;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;s34;/rC:3.5105,3.0678,0;4.3987,2.5674,0;;7.6684,1.7239,0;2.6401,2.5522,0;.0015,1.0247,0;.8832,1.536,0;6.9982,4.0965,0;5.281,1.0517,0;7.0072,3.0915,0;6.1565,1.5628,0;2.6562,-.5039,0;5.2686,3.0777,0;2.6493,1.5422,0;1.7702,.0051,0;6.1179,4.5898,0;5.2574,4.0777,0;3.5418,.0098,0;4.4023,1.5534,0;.8855,-.5114,0;6.1432,2.582,0;1.7692,1.0293,0;3.5317,1.0396,0;4.9756,5.9155,0;4.2747,3.8924,0;5.2662,2.057,0;1.5307,-1.2754,0;-.2373,-1.8537,0;2.6365,.5315,0;3.524,2.0396,0;-.8664,-.4993,0;7.6795,.724,0;8.5288,2.2335,0;4.1479,-1.6319,0;3.5051,3.5678,0;2.1486,2.4606,0;2.4642,3.0202,0;-.4909,.938,0;-.1699,1.4944,0;.5608,1.9182,0;1.2033,1.9201,0;7.1638,4.5683,0;7.4915,4.0147,0;5.6042,.6702,0;4.9615,.6671,0;7.4988,3.1828,0;7.1825,2.6232,0;6.648,1.6547,0;6.3311,1.0943,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6992,3.3318,0;2.2147,1.7893,0;1.3365,.2538,0;6.4343,4.977,0;5.0805,4.5454,0;4.0336,.1002,0;5.3544,6.2419,0;4.6492,6.2943,0;4.5968,5.5892,0;4.3674,3.401,0;4.1821,4.3837,0;3.7834,3.7997,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;1.1487,-1.598,0;1.9127,-.9528,0;1.8533,-1.6574,0;-.6208,-1.5329,0;.1462,-2.1745,0;-.5581,-2.2372,0;2.8854,.9651,0;3.0701,.2826,0;2.3876,.0978,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;8.9646,1.9884,0;4.6407,-1.7164,0;
Duplicates	ChEBI191839_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191839_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191839_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191839_s0.sdf