CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184821_s0 (99512)

Formula C₃₇H₅₀O₅

MW 574.8

InChIKey RGCBYGZECVEZKC-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 5

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 8.04

logP 8.1332

PSA 80.67

MR 166.752

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.93739

PM7_Total_Energy_ev -6697.03447

PM7_Electronic_Energy_ev -80538.25115

PM7_Dipole_Debye 4.99926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.458

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 519.41

PM7_COSMO_Volue_cubic_ang 734.33

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 9.458

PM7_Energy_Gap_ev 8.901

PM7_Global_Hardness_ev 4.4505

PM7_Global_Softness_ev 0.22469385462307606

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -1.112625

PM7_Electrophilicity_ev 2.8171055218514773

OPENEYE_Name (1~{S},2~{S},4~{a}~{R},6~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},10~{R},12~{a}~{R},14~{b}~{S})-10-benzoyloxy-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 c1ccc(cc1)C(=O)OC2CCC3(C4C(=O)C=C5C6C(C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)O)C)C)C

Canonical_SMILES O=C1C=C2[C@@H]3[C@@H](C)[C@@H](C)CC[C@]3(CC[C@@]2([C@@]2([C@H]1[C@]1(C)CC[C@H](C([C@@H]1CC2)(C)C)OC(=O)c1ccccc1)C)C)C(=O)O

InChI 1/C37H50O5/c1-22-13-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)21-26(38)30-34(5)16-15-28(42-31(39)24-11-9-8-10-12-24)33(3,4)27(34)14-17-36(30,35)7/h8-12,21-23,27-30H,13-20H2,1-7H3,(H,40,41)/f/h40H

InChI_3D 1S/C37H50O5/c1-22-13-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)21-26(38)30-34(5)16-15-28(42-31(39)24-11-9-8-10-12-24)33(3,4)27(34)14-17-36(30,35)7/h8-12,21-23,27-30H,13-20H2,1-7H3,(H,40,41)/t22-,23-,27-,28+,29-,30+,34+,35-,36-,37+/m0/s1

AuxInfo 1/1/N:31,32,36,37,34,33,35,1,2,3,4,5,13,12,14,19,18,16,15,17,7,23,24,6,8,9,22,25,20,21,10,11,30,28,26,29,27,38,39,40,41,42/E:(3,4)(9,10)(11,12)(40,41)/F:31,32,36,37,34,33,35,1,2,3,4,5,13,12,14,19,18,16,15,17,7,23,24,6,8,9,22,25,20,21,10,11,30,28,26,29,27,38,39,41,40,42/E:(3,4)(9,10)(11,12)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s6;;;;;;s13;s15;s12;s14;s8;s9;s12;s13;s20s23;s14;s8s15;s11s16s17s20;s19s21s22;s18s21s26;s22s25;s23;s24;s26;s28;s29;s30;s30;d9;d10;d11;s11;s10s25;s1;s2;s3;s4;s5;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s41;/rC:9.5574,8.7733,0;8.5741,8.5911,0;10.2112,8.0166,0;8.2412,7.6427,0;9.8783,7.0681,0;8.8916,6.8763,0;2.6401,2.5522,0;2.6493,1.5422,0;3.5105,3.0678,0;8.5605,5.9328,0;1.7763,-1.7449,0;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;-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;9.212,5.1742,0;.912,-2.2479,0;2.6441,-2.2419,0;7.5777,5.7478,0;9.723,9.2451,0;8.2488,8.9709,0;10.7024,8.1098,0;7.7496,7.5516,0;10.2052,6.6898,0;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;-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 ChEBI184821_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184821_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184821_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184821_s0.sdf

Formula	C₃₇H₅₀O₅
MW	574.8
InChIKey	RGCBYGZECVEZKC-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	5
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	8.04
logP	8.1332
PSA	80.67
MR	166.752
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.93739
PM7_Total_Energy_ev	-6697.03447
PM7_Electronic_Energy_ev	-80538.25115
PM7_Dipole_Debye	4.99926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.458
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	519.41
PM7_COSMO_Volue_cubic_ang	734.33
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	9.458
PM7_Energy_Gap_ev	8.901
PM7_Global_Hardness_ev	4.4505
PM7_Global_Softness_ev	0.22469385462307606
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-1.112625
PM7_Electrophilicity_ev	2.8171055218514773
OPENEYE_Name	(1~{S},2~{S},4~{a}~{R},6~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},10~{R},12~{a}~{R},14~{b}~{S})-10-benzoyloxy-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	c1ccc(cc1)C(=O)OC2CCC3(C4C(=O)C=C5C6C(C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)O)C)C)C
Canonical_SMILES	O=C1C=C2[C@@H]3[C@@H](C)[C@@H](C)CC[C@]3(CC[C@@]2([C@@]2([C@H]1[C@]1(C)CC[C@H](C([C@@H]1CC2)(C)C)OC(=O)c1ccccc1)C)C)C(=O)O
InChI	1/C37H50O5/c1-22-13-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)21-26(38)30-34(5)16-15-28(42-31(39)24-11-9-8-10-12-24)33(3,4)27(34)14-17-36(30,35)7/h8-12,21-23,27-30H,13-20H2,1-7H3,(H,40,41)/f/h40H
InChI_3D	1S/C37H50O5/c1-22-13-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)21-26(38)30-34(5)16-15-28(42-31(39)24-11-9-8-10-12-24)33(3,4)27(34)14-17-36(30,35)7/h8-12,21-23,27-30H,13-20H2,1-7H3,(H,40,41)/t22-,23-,27-,28+,29-,30+,34+,35-,36-,37+/m0/s1
AuxInfo	1/1/N:31,32,36,37,34,33,35,1,2,3,4,5,13,12,14,19,18,16,15,17,7,23,24,6,8,9,22,25,20,21,10,11,30,28,26,29,27,38,39,40,41,42/E:(3,4)(9,10)(11,12)(40,41)/F:31,32,36,37,34,33,35,1,2,3,4,5,13,12,14,19,18,16,15,17,7,23,24,6,8,9,22,25,20,21,10,11,30,28,26,29,27,38,39,41,40,42/E:(3,4)(9,10)(11,12)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s6;;;;;;s13;s15;s12;s14;s8;s9;s12;s13;s20s23;s14;s8s15;s11s16s17s20;s19s21s22;s18s21s26;s22s25;s23;s24;s26;s28;s29;s30;s30;d9;d10;d11;s11;s10s25;s1;s2;s3;s4;s5;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s41;/rC:9.5574,8.7733,0;8.5741,8.5911,0;10.2112,8.0166,0;8.2412,7.6427,0;9.8783,7.0681,0;8.8916,6.8763,0;2.6401,2.5522,0;2.6493,1.5422,0;3.5105,3.0678,0;8.5605,5.9328,0;1.7763,-1.7449,0;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;-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;9.212,5.1742,0;.912,-2.2479,0;2.6441,-2.2419,0;7.5777,5.7478,0;9.723,9.2451,0;8.2488,8.9709,0;10.7024,8.1098,0;7.7496,7.5516,0;10.2052,6.6898,0;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;-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	ChEBI184821_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184821_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184821_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184821_s0.sdf