CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192396 (106020)

Formula C₃₂H₄₈O₅

MW 512.73

InChIKey XDHCWTUZCOFKRH-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.47

logP 6.8393

PSA 80.67

MR 146.851

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.87973

PM7_Total_Energy_ev -6057.01067

PM7_Electronic_Energy_ev -69195.38846

PM7_Dipole_Debye 6.74966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.469

PM7_LUMO_Energy_ev 0.074

PM7_COSMO_Area_square_ang 470.61

PM7_COSMO_Volue_cubic_ang 658.77

PM7_Electron_Affinity_ev -0.074

PM7_Ionization_Energy_ev 9.469

PM7_Energy_Gap_ev 9.543

PM7_Global_Hardness_ev 4.7715

PM7_Global_Softness_ev 0.20957770093262076

PM7_Chemical_Potential_ev -4.6975

PM7_Electronigativity_ev 4.6975

PM7_Back_Donation_Energy_ev -1.192875

PM7_Electrophilicity_ev 2.3123238237451536

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

SMILES C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1=O)(CCC(C5(C)C)OC(=O)C)C)C)C)C(=O)O)C)C

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

InChI 1/C32H48O5/c1-18-9-14-32(27(35)36)16-15-30(7)21(25(32)19(18)2)17-22(34)26-29(6)12-11-24(37-20(3)33)28(4,5)23(29)10-13-31(26,30)8/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/f/h35H

InChI_3D 1S/C32H48O5/c1-18-9-14-32(27(35)36)16-15-30(7)21(25(32)19(18)2)17-22(34)26-29(6)12-11-24(37-20(3)33)28(4,5)23(29)10-13-31(26,30)8/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23+,24+,25+,26-,29+,30-,31-,32+/m1/s1

AuxInfo 1/1/N:26,27,25,31,32,29,28,30,7,6,8,13,12,10,9,11,1,17,18,5,2,3,16,19,14,15,4,24,22,20,23,21,35,33,34,36,37/E:(4,5)(35,36)/F:26,27,25,31,32,29,28,30,7,6,8,13,12,10,9,11,1,17,18,5,2,3,16,19,14,15,4,24,22,20,23,21,35,33,36,34,37/E:(4,5)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;s7;s9;s6;s8;s2;s3;s6;s7;s14s17;s8;s2s9;s4s10s11s14;s13s15s16;s12s15s20;s16s19;s5;s17;s18;s20;s22;s23;s24;s24;d3;d4;d5;s4;s5s19;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s36;/rC:2.6401,2.5522,0;2.6493,1.5422,0;3.5105,3.0678,0;1.7763,-1.7449,0;8.5605,5.9328,0;6.1565,1.5628,0;;6.1179,4.5898,0;3.5418,.0098,0;.8855,-.5114,0;2.6562,-.5039,0;5.281,1.0517,0;5.2574,4.0777,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;.8832,1.536,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;8.8916,6.8763,0;-1.722,.7214,0;1.5234,2.3042,0;3.524,2.0396,0;3.7452,3.9389,0;5.2662,2.057,0;8.7278,3.411,0;7.3578,2.155,0;3.4996,4.0677,0;.912,-2.2479,0;9.212,5.1742,0;2.6441,-2.2419,0;7.5777,5.7478,0;2.2046,2.7978,0;6.648,1.6547,0;6.3311,1.0943,0;-.1713,-.4697,0;-.4923,.0873,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;1.2081,-.8934,0;.5647,-.8949,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.2028,.7804,0;4.833,2.3197,0;6.1389,3.082,0;-.1699,1.4944,0;.5608,1.9182,0;7.4915,4.0147,0;8.4198,7.0419,0;9.3634,6.7107,0;9.0572,7.3481,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;1.9075,1.9841,0;1.1393,2.6243,0;1.8435,2.6883,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;3.4991,3.5037,0;3.9913,4.3742,0;3.3099,4.185,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;2.6458,-2.7419,0;

Duplicates ChEBI192396

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192396.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192396.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192396.sdf

Formula	C₃₂H₄₈O₅
MW	512.73
InChIKey	XDHCWTUZCOFKRH-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.47
logP	6.8393
PSA	80.67
MR	146.851
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.87973
PM7_Total_Energy_ev	-6057.01067
PM7_Electronic_Energy_ev	-69195.38846
PM7_Dipole_Debye	6.74966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.469
PM7_LUMO_Energy_ev	0.074
PM7_COSMO_Area_square_ang	470.61
PM7_COSMO_Volue_cubic_ang	658.77
PM7_Electron_Affinity_ev	-0.074
PM7_Ionization_Energy_ev	9.469
PM7_Energy_Gap_ev	9.543
PM7_Global_Hardness_ev	4.7715
PM7_Global_Softness_ev	0.20957770093262076
PM7_Chemical_Potential_ev	-4.6975
PM7_Electronigativity_ev	4.6975
PM7_Back_Donation_Energy_ev	-1.192875
PM7_Electrophilicity_ev	2.3123238237451536
OPENEYE_Name	(1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{S},14~{b}~{S})-10-acetoxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-13-oxo-1,2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1=O)(CCC(C5(C)C)OC(=O)C)C)C)C)C(=O)O)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C
InChI	1/C32H48O5/c1-18-9-14-32(27(35)36)16-15-30(7)21(25(32)19(18)2)17-22(34)26-29(6)12-11-24(37-20(3)33)28(4,5)23(29)10-13-31(26,30)8/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/f/h35H
InChI_3D	1S/C32H48O5/c1-18-9-14-32(27(35)36)16-15-30(7)21(25(32)19(18)2)17-22(34)26-29(6)12-11-24(37-20(3)33)28(4,5)23(29)10-13-31(26,30)8/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23+,24+,25+,26-,29+,30-,31-,32+/m1/s1
AuxInfo	1/1/N:26,27,25,31,32,29,28,30,7,6,8,13,12,10,9,11,1,17,18,5,2,3,16,19,14,15,4,24,22,20,23,21,35,33,34,36,37/E:(4,5)(35,36)/F:26,27,25,31,32,29,28,30,7,6,8,13,12,10,9,11,1,17,18,5,2,3,16,19,14,15,4,24,22,20,23,21,35,33,36,34,37/E:(4,5)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;s7;s9;s6;s8;s2;s3;s6;s7;s14s17;s8;s2s9;s4s10s11s14;s13s15s16;s12s15s20;s16s19;s5;s17;s18;s20;s22;s23;s24;s24;d3;d4;d5;s4;s5s19;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s36;/rC:2.6401,2.5522,0;2.6493,1.5422,0;3.5105,3.0678,0;1.7763,-1.7449,0;8.5605,5.9328,0;6.1565,1.5628,0;;6.1179,4.5898,0;3.5418,.0098,0;.8855,-.5114,0;2.6562,-.5039,0;5.281,1.0517,0;5.2574,4.0777,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;.8832,1.536,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;8.8916,6.8763,0;-1.722,.7214,0;1.5234,2.3042,0;3.524,2.0396,0;3.7452,3.9389,0;5.2662,2.057,0;8.7278,3.411,0;7.3578,2.155,0;3.4996,4.0677,0;.912,-2.2479,0;9.212,5.1742,0;2.6441,-2.2419,0;7.5777,5.7478,0;2.2046,2.7978,0;6.648,1.6547,0;6.3311,1.0943,0;-.1713,-.4697,0;-.4923,.0873,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;1.2081,-.8934,0;.5647,-.8949,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.2028,.7804,0;4.833,2.3197,0;6.1389,3.082,0;-.1699,1.4944,0;.5608,1.9182,0;7.4915,4.0147,0;8.4198,7.0419,0;9.3634,6.7107,0;9.0572,7.3481,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;1.9075,1.9841,0;1.1393,2.6243,0;1.8435,2.6883,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;3.4991,3.5037,0;3.9913,4.3742,0;3.3099,4.185,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;2.6458,-2.7419,0;
Duplicates	ChEBI192396
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192396.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192396.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192396.sdf