CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183535_s0 (98348)

Formula C₃₀H₄₈O₃

MW 456.71

InChIKey FAIBWMGLHJMWQD-UHFFFAOYNA-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 2

Chiral_Centers 10

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.49

logP 6.3187

PSA 57.53

MR 136.244

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.81161

PM7_Total_Energy_ev -5219.26931

PM7_Electronic_Energy_ev -58624.70916

PM7_Dipole_Debye 3.9405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev 0.952

PM7_COSMO_Area_square_ang 430.75

PM7_COSMO_Volue_cubic_ang 605.94

PM7_Electron_Affinity_ev -0.952

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 10.138

PM7_Global_Hardness_ev 5.069

PM7_Global_Softness_ev 0.19727756954034326

PM7_Chemical_Potential_ev -4.117

PM7_Electronigativity_ev 4.117

PM7_Back_Donation_Energy_ev -1.26725

PM7_Electrophilicity_ev 1.6718967251923456

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

SMILES C1=C2C3CC(CC(C3(CCC2(C4(CCC5C(C(CCC5(C4C1)C)O)(C=O)C)C)C)C)O)(C)C

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

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

InChI_3D 1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,18,20-24,32-33H,9-17H2,1-7H3/t20-,21-,22+,23-,24+,26+,27+,28+,29-,30-/m1/s1

AuxInfo 1/0/N:29,30,26,27,25,24,28,1,4,5,6,9,8,10,7,11,12,3,2,13,15,14,16,17,23,20,21,19,18,22,31,32,33/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;;s2s11;s4;s5;s6;s12;s2s7;s3s15s16;s10s13s17;s9s14s15;s8s14s18;s11s12;s18;s19;s20;s21;s22;s23;s23;d3;s16;s17;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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;8.7278,3.411,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;5.281,1.0517,0;5.2574,4.0777,0;2.6562,-.5039,0;.8832,1.536,0;;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;.8855,-.5114,0;3.5317,1.0396,0;7.0072,3.0915,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;.0015,1.0247,0;3.524,2.0396,0;7.6207,1.4526,0;.9027,.5026,0;5.276,2.0777,0;4.4149,-.1966,0;-1.722,.7214,0;-.5983,2.6687,0;9.3775,2.6508,0;7.5777,5.7478,0;-.2373,-1.8537,0;2.2046,2.7978,0;8.8946,3.8823,0;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;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.9784,-.8863,0;2.3356,-.8876,0;.5608,1.9182,0;1.2033,1.9201,0;-.1713,-.4697,0;-.4923,.0873,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;7.4915,4.0147,0;1.2081,-.8934,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;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;-1.6354,.229,0;-2.2144,.6347,0;-1.8087,1.2138,0;-1.068,2.4973,0;-.1286,2.8401,0;-.7697,3.1384,0;8.0691,5.8403,0;-.0656,-2.3233,0;

Duplicates ChEBI183535_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183535_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183535_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183535_s0.sdf

Formula	C₃₀H₄₈O₃
MW	456.71
InChIKey	FAIBWMGLHJMWQD-UHFFFAOYNA-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	2
Chiral_Centers	10
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.49
logP	6.3187
PSA	57.53
MR	136.244
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.81161
PM7_Total_Energy_ev	-5219.26931
PM7_Electronic_Energy_ev	-58624.70916
PM7_Dipole_Debye	3.9405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	0.952
PM7_COSMO_Area_square_ang	430.75
PM7_COSMO_Volue_cubic_ang	605.94
PM7_Electron_Affinity_ev	-0.952
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	10.138
PM7_Global_Hardness_ev	5.069
PM7_Global_Softness_ev	0.19727756954034326
PM7_Chemical_Potential_ev	-4.117
PM7_Electronigativity_ev	4.117
PM7_Back_Donation_Energy_ev	-1.26725
PM7_Electrophilicity_ev	1.6718967251923456
OPENEYE_Name	(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},9~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-3,9-dihydroxy-4,6~{a},6~{b},8~{a},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicene-4-carbaldehyde
SMILES	C1=C2C3CC(CC(C3(CCC2(C4(CCC5C(C(CCC5(C4C1)C)O)(C=O)C)C)C)C)O)(C)C
Canonical_SMILES	O=C[C@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2CC(C[C@@H]1O)(C)C)C)C)C
InChI	1/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,18,20-24,32-33H,9-17H2,1-7H3
InChI_3D	1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,18,20-24,32-33H,9-17H2,1-7H3/t20-,21-,22+,23-,24+,26+,27+,28+,29-,30-/m1/s1
AuxInfo	1/0/N:29,30,26,27,25,24,28,1,4,5,6,9,8,10,7,11,12,3,2,13,15,14,16,17,23,20,21,19,18,22,31,32,33/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;;s2s11;s4;s5;s6;s12;s2s7;s3s15s16;s10s13s17;s9s14s15;s8s14s18;s11s12;s18;s19;s20;s21;s22;s23;s23;d3;s16;s17;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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;8.7278,3.411,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;5.281,1.0517,0;5.2574,4.0777,0;2.6562,-.5039,0;.8832,1.536,0;;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;.8855,-.5114,0;3.5317,1.0396,0;7.0072,3.0915,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;.0015,1.0247,0;3.524,2.0396,0;7.6207,1.4526,0;.9027,.5026,0;5.276,2.0777,0;4.4149,-.1966,0;-1.722,.7214,0;-.5983,2.6687,0;9.3775,2.6508,0;7.5777,5.7478,0;-.2373,-1.8537,0;2.2046,2.7978,0;8.8946,3.8823,0;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;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.9784,-.8863,0;2.3356,-.8876,0;.5608,1.9182,0;1.2033,1.9201,0;-.1713,-.4697,0;-.4923,.0873,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;7.4915,4.0147,0;1.2081,-.8934,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;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;-1.6354,.229,0;-2.2144,.6347,0;-1.8087,1.2138,0;-1.068,2.4973,0;-.1286,2.8401,0;-.7697,3.1384,0;8.0691,5.8403,0;-.0656,-2.3233,0;
Duplicates	ChEBI183535_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183535_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183535_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183535_s0.sdf