CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190336 (104409)

Formula C₃₀H₄₈O₅

MW 488.71

InChIKey RJEBVLDZINEMCO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 4.2619

PSA 97.99

MR 138.567

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.82489

PM7_Total_Energy_ev -5809.89369

PM7_Electronic_Energy_ev -65276.12868

PM7_Dipole_Debye 8.17574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev 0.844

PM7_COSMO_Area_square_ang 445.9

PM7_COSMO_Volue_cubic_ang 622.58

PM7_Electron_Affinity_ev -0.844

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 10.093

PM7_Global_Hardness_ev 5.0465

PM7_Global_Softness_ev 0.19815713861091847

PM7_Chemical_Potential_ev -4.2025

PM7_Electronigativity_ev 4.2025

PM7_Back_Donation_Energy_ev -1.261625

PM7_Electrophilicity_ev 1.7498272317447736

OPENEYE_Name (3~{S},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{R},8~{a}~{S},9~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-3,8,9-trihydroxy-8~{a}-(hydroxymethyl)-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-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(C(CC2(C4(CCC5C(C(CCC5(C4C1)C)O)(C=O)C)C)C)O)CO)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)C[C@@H](O)[C@@]1([C@H]2CC(C[C@@H]1O)(C)C)CO)C)C

InChI 1/C30H48O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,16,19-24,32-35H,8-15,17H2,1-6H3

InChI_3D 1S/C30H48O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,16,19-24,32-35H,8-15,17H2,1-6H3/t19-,20+,21+,22-,23-,24+,26-,27-,28+,29+,30+/m0/s1

AuxInfo 1/0/N:28,29,26,25,27,24,1,4,5,6,8,7,9,11,10,3,30,2,12,14,13,15,17,16,23,20,19,21,18,22,31,35,32,34,33/E:(1,2)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s5;s6;;;;s2s9;s4;s5;s6;s10;s11;s2s10;s3s14s15;s8s13s14;s7s13s18;s12s16s17;s9s11;s18;s19;s20;s21;s23;s23;s22;d3;s15;s16;s17;s30;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;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;s32;s33;s34;s35;/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;5.281,1.0517,0;5.2574,4.0777,0;.8832,1.536,0;3.5418,.0098,0;;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;2.6562,-.5039,0;.8855,-.5114,0;3.5317,1.0396,0;7.0072,3.0915,0;5.2686,3.0777,0;4.4023,1.5534,0;1.7702,.0051,0;.0015,1.0247,0;3.524,2.0396,0;7.3578,2.155,0;6.1298,3.586,0;5.2662,2.057,0;-1.722,.7214,0;-.5983,2.6687,0;1.7763,-1.7449,0;9.3775,2.6508,0;7.5777,5.7478,0;3.7838,-1.8421,0;-.2373,-1.8537,0;1.7798,-2.7449,0;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;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;.5608,1.9182,0;1.2033,1.9201,0;4.0336,.1002,0;3.715,-.4593,0;-.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;2.3356,-.8876,0;1.2081,-.8934,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;-1.8087,1.2138,0;-1.6354,.229,0;-2.2144,.6347,0;-.1286,2.8401,0;-1.068,2.4973,0;-.7697,3.1384,0;2.2763,-1.7431,0;1.2763,-1.7466,0;8.0691,5.8403,0;3.6138,-2.3123,0;-.0656,-2.3233,0;2.2137,-2.9934,0;

Duplicates ChEBI190336

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190336.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190336.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190336.sdf

Formula	C₃₀H₄₈O₅
MW	488.71
InChIKey	RJEBVLDZINEMCO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	4.2619
PSA	97.99
MR	138.567
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.82489
PM7_Total_Energy_ev	-5809.89369
PM7_Electronic_Energy_ev	-65276.12868
PM7_Dipole_Debye	8.17574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	0.844
PM7_COSMO_Area_square_ang	445.9
PM7_COSMO_Volue_cubic_ang	622.58
PM7_Electron_Affinity_ev	-0.844
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	10.093
PM7_Global_Hardness_ev	5.0465
PM7_Global_Softness_ev	0.19815713861091847
PM7_Chemical_Potential_ev	-4.2025
PM7_Electronigativity_ev	4.2025
PM7_Back_Donation_Energy_ev	-1.261625
PM7_Electrophilicity_ev	1.7498272317447736
OPENEYE_Name	(3~{S},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{R},8~{a}~{S},9~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-3,8,9-trihydroxy-8~{a}-(hydroxymethyl)-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-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(C(CC2(C4(CCC5C(C(CCC5(C4C1)C)O)(C=O)C)C)C)O)CO)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)C[C@@H](O)[C@@]1([C@H]2CC(C[C@@H]1O)(C)C)CO)C)C
InChI	1/C30H48O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,16,19-24,32-35H,8-15,17H2,1-6H3
InChI_3D	1S/C30H48O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,16,19-24,32-35H,8-15,17H2,1-6H3/t19-,20+,21+,22-,23-,24+,26-,27-,28+,29+,30+/m0/s1
AuxInfo	1/0/N:28,29,26,25,27,24,1,4,5,6,8,7,9,11,10,3,30,2,12,14,13,15,17,16,23,20,19,21,18,22,31,35,32,34,33/E:(1,2)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s5;s6;;;;s2s9;s4;s5;s6;s10;s11;s2s10;s3s14s15;s8s13s14;s7s13s18;s12s16s17;s9s11;s18;s19;s20;s21;s23;s23;s22;d3;s15;s16;s17;s30;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;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;s32;s33;s34;s35;/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;5.281,1.0517,0;5.2574,4.0777,0;.8832,1.536,0;3.5418,.0098,0;;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;2.6562,-.5039,0;.8855,-.5114,0;3.5317,1.0396,0;7.0072,3.0915,0;5.2686,3.0777,0;4.4023,1.5534,0;1.7702,.0051,0;.0015,1.0247,0;3.524,2.0396,0;7.3578,2.155,0;6.1298,3.586,0;5.2662,2.057,0;-1.722,.7214,0;-.5983,2.6687,0;1.7763,-1.7449,0;9.3775,2.6508,0;7.5777,5.7478,0;3.7838,-1.8421,0;-.2373,-1.8537,0;1.7798,-2.7449,0;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;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;.5608,1.9182,0;1.2033,1.9201,0;4.0336,.1002,0;3.715,-.4593,0;-.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;2.3356,-.8876,0;1.2081,-.8934,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;-1.8087,1.2138,0;-1.6354,.229,0;-2.2144,.6347,0;-.1286,2.8401,0;-1.068,2.4973,0;-.7697,3.1384,0;2.2763,-1.7431,0;1.2763,-1.7466,0;8.0691,5.8403,0;3.6138,-2.3123,0;-.0656,-2.3233,0;2.2137,-2.9934,0;
Duplicates	ChEBI190336
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190336.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190336.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190336.sdf