CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37659 (12140)

Formula C₃₀H₄₈O₃

MW 456.71

InChIKey MIJYXULNPSFWEK-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.84

logP 7.2336

PSA 57.53

MR 136.654

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.40555

PM7_Total_Energy_ev -5220.60128

PM7_Electronic_Energy_ev -58726.3543

PM7_Dipole_Debye 3.63181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.074

PM7_LUMO_Energy_ev 1.083

PM7_COSMO_Area_square_ang 434.27

PM7_COSMO_Volue_cubic_ang 604.79

PM7_Electron_Affinity_ev -1.083

PM7_Ionization_Energy_ev 9.074

PM7_Energy_Gap_ev 10.157

PM7_Global_Hardness_ev 5.0785

PM7_Global_Softness_ev 0.19690853598503494

PM7_Chemical_Potential_ev -3.9955

PM7_Electronigativity_ev 3.9955

PM7_Back_Donation_Energy_ev -1.269625

PM7_Electrophilicity_ev 1.571725927931476

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

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)C(=O)O)(C)C

Canonical_SMILES O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C

InChI 1/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/f/h32H

InChI_3D 1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1

AuxInfo 1/1/N:27,28,29,30,25,24,26,1,4,5,6,11,10,12,7,9,8,13,2,14,16,15,17,3,22,23,20,18,21,19,33,31,32/E:(1,2)(3,4)(32,33)/F:27,28,29,30,25,24,26,1,4,5,6,11,10,12,7,9,8,13,2,14,16,15,17,3,22,23,20,18,21,19,33,32,31/E:(1,2)(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;;s5;s6;s9;;s2s13;s4;s5;s6;s2s7;s3s8s9s14;s11s15s16;s10s15s18;s12s13;s16s17;s18;s20;s21;s22;s22;s23;s23;d3;s3;s17;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s32;s33;/rC:2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;2.6562,-.5039,0;.8855,-.5114,0;5.281,1.0517,0;5.2574,4.0777,0;;.8832,1.536,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;.0015,1.0247,0;7.0072,3.0915,0;3.524,2.0396,0;5.276,2.0777,0;4.4149,-.1966,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.6207,1.4526,0;.912,-2.2479,0;2.6441,-2.2419,0;7.5777,5.7478,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;7.4915,4.0147,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;4.9149,-.193,0;3.9149,-.2001,0;4.4185,-.6965,0;-1.8087,1.2138,0;-1.6354,.229,0;-2.2144,.6347,0;-.1286,2.8401,0;-.7697,3.1384,0;-1.068,2.4973,0;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;2.6458,-2.7419,0;8.0691,5.8403,0;

Duplicates ChEBI37659;ChEBI68103;ChEBI181619_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37659.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37659.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37659.sdf

Formula	C₃₀H₄₈O₃
MW	456.71
InChIKey	MIJYXULNPSFWEK-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.84
logP	7.2336
PSA	57.53
MR	136.654
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.40555
PM7_Total_Energy_ev	-5220.60128
PM7_Electronic_Energy_ev	-58726.3543
PM7_Dipole_Debye	3.63181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.074
PM7_LUMO_Energy_ev	1.083
PM7_COSMO_Area_square_ang	434.27
PM7_COSMO_Volue_cubic_ang	604.79
PM7_Electron_Affinity_ev	-1.083
PM7_Ionization_Energy_ev	9.074
PM7_Energy_Gap_ev	10.157
PM7_Global_Hardness_ev	5.0785
PM7_Global_Softness_ev	0.19690853598503494
PM7_Chemical_Potential_ev	-3.9955
PM7_Electronigativity_ev	3.9955
PM7_Back_Donation_Energy_ev	-1.269625
PM7_Electrophilicity_ev	1.571725927931476
OPENEYE_Name	(4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-hydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)C(=O)O)(C)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C
InChI	1/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/f/h32H
InChI_3D	1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
AuxInfo	1/1/N:27,28,29,30,25,24,26,1,4,5,6,11,10,12,7,9,8,13,2,14,16,15,17,3,22,23,20,18,21,19,33,31,32/E:(1,2)(3,4)(32,33)/F:27,28,29,30,25,24,26,1,4,5,6,11,10,12,7,9,8,13,2,14,16,15,17,3,22,23,20,18,21,19,33,32,31/E:(1,2)(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;;s5;s6;s9;;s2s13;s4;s5;s6;s2s7;s3s8s9s14;s11s15s16;s10s15s18;s12s13;s16s17;s18;s20;s21;s22;s22;s23;s23;d3;s3;s17;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s32;s33;/rC:2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;2.6562,-.5039,0;.8855,-.5114,0;5.281,1.0517,0;5.2574,4.0777,0;;.8832,1.536,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;.0015,1.0247,0;7.0072,3.0915,0;3.524,2.0396,0;5.276,2.0777,0;4.4149,-.1966,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.6207,1.4526,0;.912,-2.2479,0;2.6441,-2.2419,0;7.5777,5.7478,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;7.4915,4.0147,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;4.9149,-.193,0;3.9149,-.2001,0;4.4185,-.6965,0;-1.8087,1.2138,0;-1.6354,.229,0;-2.2144,.6347,0;-.1286,2.8401,0;-.7697,3.1384,0;-1.068,2.4973,0;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;2.6458,-2.7419,0;8.0691,5.8403,0;
Duplicates	ChEBI37659;ChEBI68103;ChEBI181619_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37659.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37659.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37659.sdf