CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181107_s0 (96793)

Formula C₃₀H₄₆O₆

MW 502.69

InChIKey UIEGOKVPCRANSU-RPGFEBOUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.12

logP 5.2691

PSA 115.06

MR 139.885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.03077

PM7_Total_Energy_ev -6079.43939

PM7_Electronic_Energy_ev -68023.28905

PM7_Dipole_Debye 2.3238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.291

PM7_LUMO_Energy_ev 0.764

PM7_COSMO_Area_square_ang 439.14

PM7_COSMO_Volue_cubic_ang 621.43

PM7_Electron_Affinity_ev -0.764

PM7_Ionization_Energy_ev 9.291

PM7_Energy_Gap_ev 10.055

PM7_Global_Hardness_ev 5.0275

PM7_Global_Softness_ev 0.19890601690701143

PM7_Chemical_Potential_ev -4.2635

PM7_Electronigativity_ev 4.2635

PM7_Back_Donation_Energy_ev -1.256875

PM7_Electrophilicity_ev 1.8078003232222775

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

SMILES C1=C2C3C(CCC(C3(C)O)C)(CCC2(C4(CCC5C(C(CCC5(C4C1)C)O)(C(=O)O)C)C)C)C(=O)O

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

InChI 1/C30H46O6/c1-17-9-14-30(24(34)35)16-15-26(3)18(22(30)29(17,6)36)7-8-19-25(2)12-11-21(31)28(5,23(32)33)20(25)10-13-27(19,26)4/h7,17,19-22,31,36H,8-16H2,1-6H3,(H,32,33)(H,34,35)/f/h32,34H

InChI_3D 1S/C30H46O6/c1-17-9-14-30(24(34)35)16-15-26(3)18(22(30)29(17,6)36)7-8-19-25(2)12-11-21(31)28(5,23(32)33)20(25)10-13-27(19,26)4/h7,17,19-22,31,36H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,19+,20+,21-,22-,25+,26+,27+,28+,29-,30+/m1/s1

AuxInfo 1/1/N:25,28,26,29,27,30,1,5,7,6,8,13,12,10,9,11,17,2,15,16,18,14,4,3,22,19,23,21,24,20,35,32,34,31,33,36/E:(32,33)(34,35)/F:25,28,26,29,27,30,1,5,7,6,8,13,12,10,9,11,17,2,15,16,18,14,4,3,22,19,23,21,24,20,35,34,32,33,31,36/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;;s7;s9;s6;s8;s2;s5;s6;s7;s8;s2s9;s3s10s11s14;s4s16s18;s13s15s16;s12s15s19;s14s17;s17;s19;s21;s22;s23;s24;d3;d4;s3;s4;s18;s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;s34;s35;s36;/rC:2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;8.7278,3.411,0;3.5105,3.0678,0;6.1565,1.5628,0;;6.1179,4.5898,0;3.5418,.0098,0;.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;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;7.0072,3.0915,0;5.2686,3.0777,0;4.4023,1.5534,0;.8832,1.536,0;-1.722,.7214,0;3.524,2.0396,0;7.3578,2.155,0;6.1298,3.586,0;5.2662,2.057,0;1.5234,2.3042,0;.912,-2.2479,0;9.3775,2.6508,0;2.6441,-2.2419,0;9.0613,4.3537,0;7.5777,5.7478,0;-.2452,2.8736,0;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;-.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;4.3943,3.0674,0;6.1389,3.082,0;-.1699,1.4944,0;7.4915,4.0147,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;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;1.9075,1.9841,0;1.1393,2.6243,0;1.8435,2.6883,0;2.6458,-2.7419,0;9.5529,4.445,0;8.0691,5.8403,0;-.7374,2.7855,0;

Duplicates ChEBI181107_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181107_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181107_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181107_s0.sdf

Formula	C₃₀H₄₆O₆
MW	502.69
InChIKey	UIEGOKVPCRANSU-RPGFEBOUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.12
logP	5.2691
PSA	115.06
MR	139.885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.03077
PM7_Total_Energy_ev	-6079.43939
PM7_Electronic_Energy_ev	-68023.28905
PM7_Dipole_Debye	2.3238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.291
PM7_LUMO_Energy_ev	0.764
PM7_COSMO_Area_square_ang	439.14
PM7_COSMO_Volue_cubic_ang	621.43
PM7_Electron_Affinity_ev	-0.764
PM7_Ionization_Energy_ev	9.291
PM7_Energy_Gap_ev	10.055
PM7_Global_Hardness_ev	5.0275
PM7_Global_Softness_ev	0.19890601690701143
PM7_Chemical_Potential_ev	-4.2635
PM7_Electronigativity_ev	4.2635
PM7_Back_Donation_Energy_ev	-1.256875
PM7_Electrophilicity_ev	1.8078003232222775
OPENEYE_Name	(3~{R},4~{S},4~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{S},11~{R},12~{R},12~{a}~{S},14~{a}~{S},14~{b}~{S})-3,12-dihydroxy-4,6~{a},6~{b},11,12,14~{b}-hexamethyl-1,2,3,4~{a},5,6,7,8,9,10,11,12~{a},14,14~{a}-tetradecahydropicene-4,8~{a}-dicarboxylic acid
SMILES	C1=C2C3C(CCC(C3(C)O)C)(CCC2(C4(CCC5C(C(CCC5(C4C1)C)O)(C(=O)O)C)C)C)C(=O)O
Canonical_SMILES	OC(=O)[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]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C
InChI	1/C30H46O6/c1-17-9-14-30(24(34)35)16-15-26(3)18(22(30)29(17,6)36)7-8-19-25(2)12-11-21(31)28(5,23(32)33)20(25)10-13-27(19,26)4/h7,17,19-22,31,36H,8-16H2,1-6H3,(H,32,33)(H,34,35)/f/h32,34H
InChI_3D	1S/C30H46O6/c1-17-9-14-30(24(34)35)16-15-26(3)18(22(30)29(17,6)36)7-8-19-25(2)12-11-21(31)28(5,23(32)33)20(25)10-13-27(19,26)4/h7,17,19-22,31,36H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,19+,20+,21-,22-,25+,26+,27+,28+,29-,30+/m1/s1
AuxInfo	1/1/N:25,28,26,29,27,30,1,5,7,6,8,13,12,10,9,11,17,2,15,16,18,14,4,3,22,19,23,21,24,20,35,32,34,31,33,36/E:(32,33)(34,35)/F:25,28,26,29,27,30,1,5,7,6,8,13,12,10,9,11,17,2,15,16,18,14,4,3,22,19,23,21,24,20,35,34,32,33,31,36/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;;s7;s9;s6;s8;s2;s5;s6;s7;s8;s2s9;s3s10s11s14;s4s16s18;s13s15s16;s12s15s19;s14s17;s17;s19;s21;s22;s23;s24;d3;d4;s3;s4;s18;s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;s34;s35;s36;/rC:2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;8.7278,3.411,0;3.5105,3.0678,0;6.1565,1.5628,0;;6.1179,4.5898,0;3.5418,.0098,0;.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;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;7.0072,3.0915,0;5.2686,3.0777,0;4.4023,1.5534,0;.8832,1.536,0;-1.722,.7214,0;3.524,2.0396,0;7.3578,2.155,0;6.1298,3.586,0;5.2662,2.057,0;1.5234,2.3042,0;.912,-2.2479,0;9.3775,2.6508,0;2.6441,-2.2419,0;9.0613,4.3537,0;7.5777,5.7478,0;-.2452,2.8736,0;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;-.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;4.3943,3.0674,0;6.1389,3.082,0;-.1699,1.4944,0;7.4915,4.0147,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;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;1.9075,1.9841,0;1.1393,2.6243,0;1.8435,2.6883,0;2.6458,-2.7419,0;9.5529,4.445,0;8.0691,5.8403,0;-.7374,2.7855,0;
Duplicates	ChEBI181107_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181107_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181107_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181107_s0.sdf