CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50481 (14423)

Formula C₃₀H₄₈O₅

MW 488.71

InChIKey RWNHLTKFBKYDOJ-ZYMSVLFVNA-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 10

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 5.1768

PSA 97.99

MR 138.977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.19806

PM7_Total_Energy_ev -5810.89304

PM7_Electronic_Energy_ev -64838.60934

PM7_Dipole_Debye 5.92547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev 0.985

PM7_COSMO_Area_square_ang 451.08

PM7_COSMO_Volue_cubic_ang 626.3

PM7_Electron_Affinity_ev -0.985

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 10.216

PM7_Global_Hardness_ev 5.108

PM7_Global_Softness_ev 0.19577133907595928

PM7_Chemical_Potential_ev -4.123

PM7_Electronigativity_ev 4.123

PM7_Back_Donation_Energy_ev -1.277

PM7_Electrophilicity_ev 1.6639711237274863

OPENEYE_Name (4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{R},11~{S},12~{a}~{R},14~{b}~{S})-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-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)(CC(C(C5(C)CO)O)O)C)C)C)C(=O)O)(C)C

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

InChI 1/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/f/h34H

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

AuxInfo 1/1/N:27,28,26,29,24,25,1,4,5,9,10,6,8,7,11,12,30,2,13,16,15,14,17,3,22,21,23,18,20,19,35,33,34,31,32/E:(1,2)(34,35)/F:27,28,26,29,24,25,1,4,5,9,10,6,8,7,11,12,30,2,13,16,15,14,17,3,22,21,23,18,20,19,35,33,34,32,31/E:(1,2)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;;s5;s8;;;s2s11;s4;s5;s12;s16;s2s6;s3s7s8s13;s9s14s18;s12s14s15;s10s11;s15s17;s18;s20;s21;s22;s22;s23;s23;d3;s3;s16;s17;s30;s1;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;s32;s33;s34;s35;/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;3.5418,.0098,0;2.6562,-.5039,0;.8855,-.5114,0;5.281,1.0517,0;;.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;3.5317,1.0396,0;1.7702,.0051,0;4.4023,1.5534,0;5.2686,3.0777,0;.0015,1.0247,0;7.0072,3.0915,0;3.524,2.0396,0;5.2662,2.057,0;6.1298,3.586,0;-1.722,.7214,0;-.5983,2.6687,0;7.3578,2.155,0;8.7278,3.411,0;.912,-2.2479,0;2.6441,-2.2419,0;4.9756,5.9155,0;7.5777,5.7478,0;9.711,3.5935,0;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;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;-.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;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;5.8757,4.0166,0;6.5604,3.8401,0;6.3839,3.1554,0;-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;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;8.6365,3.9026,0;8.8191,2.9194,0;2.6458,-2.7419,0;5.1404,6.3876,0;8.0691,5.8403,0;9.8777,4.0649,0;

Duplicates ChEBI50481;ChEBI67913;ChEBI68381;ChEBI181177_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50481.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50481.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50481.sdf

Formula	C₃₀H₄₈O₅
MW	488.71
InChIKey	RWNHLTKFBKYDOJ-ZYMSVLFVNA-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	10
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	5.1768
PSA	97.99
MR	138.977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.19806
PM7_Total_Energy_ev	-5810.89304
PM7_Electronic_Energy_ev	-64838.60934
PM7_Dipole_Debye	5.92547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	0.985
PM7_COSMO_Area_square_ang	451.08
PM7_COSMO_Volue_cubic_ang	626.3
PM7_Electron_Affinity_ev	-0.985
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	10.216
PM7_Global_Hardness_ev	5.108
PM7_Global_Softness_ev	0.19577133907595928
PM7_Chemical_Potential_ev	-4.123
PM7_Electronigativity_ev	4.123
PM7_Back_Donation_Energy_ev	-1.277
PM7_Electrophilicity_ev	1.6639711237274863
OPENEYE_Name	(4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{R},11~{S},12~{a}~{R},14~{b}~{S})-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-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)(CC(C(C5(C)CO)O)O)C)C)C)C(=O)O)(C)C
Canonical_SMILES	OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C
InChI	1/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/f/h34H
InChI_3D	1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
AuxInfo	1/1/N:27,28,26,29,24,25,1,4,5,9,10,6,8,7,11,12,30,2,13,16,15,14,17,3,22,21,23,18,20,19,35,33,34,31,32/E:(1,2)(34,35)/F:27,28,26,29,24,25,1,4,5,9,10,6,8,7,11,12,30,2,13,16,15,14,17,3,22,21,23,18,20,19,35,33,34,32,31/E:(1,2)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;;s5;s8;;;s2s11;s4;s5;s12;s16;s2s6;s3s7s8s13;s9s14s18;s12s14s15;s10s11;s15s17;s18;s20;s21;s22;s22;s23;s23;d3;s3;s16;s17;s30;s1;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;s32;s33;s34;s35;/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;3.5418,.0098,0;2.6562,-.5039,0;.8855,-.5114,0;5.281,1.0517,0;;.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;3.5317,1.0396,0;1.7702,.0051,0;4.4023,1.5534,0;5.2686,3.0777,0;.0015,1.0247,0;7.0072,3.0915,0;3.524,2.0396,0;5.2662,2.057,0;6.1298,3.586,0;-1.722,.7214,0;-.5983,2.6687,0;7.3578,2.155,0;8.7278,3.411,0;.912,-2.2479,0;2.6441,-2.2419,0;4.9756,5.9155,0;7.5777,5.7478,0;9.711,3.5935,0;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;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;-.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;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;5.8757,4.0166,0;6.5604,3.8401,0;6.3839,3.1554,0;-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;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;8.6365,3.9026,0;8.8191,2.9194,0;2.6458,-2.7419,0;5.1404,6.3876,0;8.0691,5.8403,0;9.8777,4.0649,0;
Duplicates	ChEBI50481;ChEBI67913;ChEBI68381;ChEBI181177_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50481.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50481.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50481.sdf