CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191561_s0 (105350)

Formula C₃₀H₄₈O₆

MW 504.71

InChIKey BMPKVVLYKVNDQD-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.12

logP 4.1476

PSA 118.22

MR 140.437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.78431

PM7_Total_Energy_ev -6105.65083

PM7_Electronic_Energy_ev -69891.96902

PM7_Dipole_Debye 3.87207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.204

PM7_LUMO_Energy_ev 1.022

PM7_COSMO_Area_square_ang 445.42

PM7_COSMO_Volue_cubic_ang 631.15

PM7_Electron_Affinity_ev -1.022

PM7_Ionization_Energy_ev 9.204

PM7_Energy_Gap_ev 10.226

PM7_Global_Hardness_ev 5.113

PM7_Global_Softness_ev 0.19557989438685702

PM7_Chemical_Potential_ev -4.091

PM7_Electronigativity_ev 4.091

PM7_Back_Donation_Energy_ev -1.27825

PM7_Electrophilicity_ev 1.636640035204381

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

SMILES C1=C2C3C(C(CCC3(CCC2(C4(CC(C5(C(C4C1)(CCC(C5(C)CO)O)C)O)O)C)C)C(=O)O)C)C

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

InChI 1/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/f/h34H

InChI_3D 1S/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,18-,20-,21-,22-,23-,25-,26-,27-,28+,29+,30-/m0/s1

AuxInfo 1/1/N:24,25,26,27,28,29,1,4,5,6,10,8,7,9,11,30,14,15,2,13,16,17,12,3,18,20,21,23,19,22,36,33,34,31,32,35/E:(34,35)/F:24,25,26,27,28,29,1,4,5,6,10,8,7,9,11,30,14,15,2,13,16,17,12,3,18,20,21,23,19,22,36,33,34,32,31,35/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s7;s6;;s2;s4;s5;s12s14;s6;s11;s2s7;s3s8s9s12;s10s13;s11s13s18;s17s20;s16s22;s14;s15;s18;s20;s21;s23;s23;d3;s3;s16;s17;s22;s30;s1;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;s36;/rC:2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;3.5105,3.0678,0;;6.1179,4.5898,0;3.5418,.0098,0;.8855,-.5114,0;2.6562,-.5039,0;5.2574,4.0777,0;5.281,1.0517,0;1.7692,1.0293,0;4.3987,2.5674,0;.0015,1.0247,0;.8832,1.536,0;6.9982,4.0965,0;6.1565,1.5628,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;6.1432,2.582,0;7.0072,3.0915,0;-1.722,.7214,0;1.5234,2.3042,0;3.524,2.0396,0;6.1298,3.586,0;5.2662,2.057,0;8.7278,3.411,0;7.6207,1.4526,0;.912,-2.2479,0;2.6441,-2.2419,0;7.5777,5.7478,0;6.7674,-.0771,0;6.166,.8322,0;7.9713,.516,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;-.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;4.7661,3.985,0;5.0805,4.5454,0;5.6042,.6702,0;4.9615,.6671,0;2.2028,.7804,0;4.3943,3.0674,0;-.1699,1.4944,0;.5608,1.9182,0;7.4915,4.0147,0;6.648,1.6547,0;-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;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;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;2.6458,-2.7419,0;8.0691,5.8403,0;7.2605,-.1602,0;6.6023,.5878,0;8.4645,.4337,0;

Duplicates ChEBI191561_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191561_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191561_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191561_s0.sdf

Formula	C₃₀H₄₈O₆
MW	504.71
InChIKey	BMPKVVLYKVNDQD-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.12
logP	4.1476
PSA	118.22
MR	140.437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.78431
PM7_Total_Energy_ev	-6105.65083
PM7_Electronic_Energy_ev	-69891.96902
PM7_Dipole_Debye	3.87207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.204
PM7_LUMO_Energy_ev	1.022
PM7_COSMO_Area_square_ang	445.42
PM7_COSMO_Volue_cubic_ang	631.15
PM7_Electron_Affinity_ev	-1.022
PM7_Ionization_Energy_ev	9.204
PM7_Energy_Gap_ev	10.226
PM7_Global_Hardness_ev	5.113
PM7_Global_Softness_ev	0.19557989438685702
PM7_Chemical_Potential_ev	-4.091
PM7_Electronigativity_ev	4.091
PM7_Back_Donation_Energy_ev	-1.27825
PM7_Electrophilicity_ev	1.636640035204381
OPENEYE_Name	(1~{S},2~{S},4~{a}~{R},6~{a}~{R},6~{a}~{R},6~{b}~{S},8~{S},8~{a}~{S},9~{R},10~{S},12~{a}~{S},14~{b}~{S})-8,8~{a},10-trihydroxy-9-(hydroxymethyl)-1,2,6~{a},6~{b},9,12~{a}-hexamethyl-1,2,3,4,5,6,6~{a},7,8,10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(CC(C5(C(C4C1)(CCC(C5(C)CO)O)C)O)O)C)C)C(=O)O)C)C
Canonical_SMILES	OC[C@]1(C)[C@@H](O)CC[C@@]2([C@@]1(O)[C@@H](O)C[C@]1([C@H]2CC=C2[C@]1(C)CC[C@]1([C@H]2[C@@H](C)[C@H](CC1)C)C(=O)O)C)C
InChI	1/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/f/h34H
InChI_3D	1S/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,18-,20-,21-,22-,23-,25-,26-,27-,28+,29+,30-/m0/s1
AuxInfo	1/1/N:24,25,26,27,28,29,1,4,5,6,10,8,7,9,11,30,14,15,2,13,16,17,12,3,18,20,21,23,19,22,36,33,34,31,32,35/E:(34,35)/F:24,25,26,27,28,29,1,4,5,6,10,8,7,9,11,30,14,15,2,13,16,17,12,3,18,20,21,23,19,22,36,33,34,32,31,35/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s7;s6;;s2;s4;s5;s12s14;s6;s11;s2s7;s3s8s9s12;s10s13;s11s13s18;s17s20;s16s22;s14;s15;s18;s20;s21;s23;s23;d3;s3;s16;s17;s22;s30;s1;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;s36;/rC:2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;3.5105,3.0678,0;;6.1179,4.5898,0;3.5418,.0098,0;.8855,-.5114,0;2.6562,-.5039,0;5.2574,4.0777,0;5.281,1.0517,0;1.7692,1.0293,0;4.3987,2.5674,0;.0015,1.0247,0;.8832,1.536,0;6.9982,4.0965,0;6.1565,1.5628,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;6.1432,2.582,0;7.0072,3.0915,0;-1.722,.7214,0;1.5234,2.3042,0;3.524,2.0396,0;6.1298,3.586,0;5.2662,2.057,0;8.7278,3.411,0;7.6207,1.4526,0;.912,-2.2479,0;2.6441,-2.2419,0;7.5777,5.7478,0;6.7674,-.0771,0;6.166,.8322,0;7.9713,.516,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;-.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;4.7661,3.985,0;5.0805,4.5454,0;5.6042,.6702,0;4.9615,.6671,0;2.2028,.7804,0;4.3943,3.0674,0;-.1699,1.4944,0;.5608,1.9182,0;7.4915,4.0147,0;6.648,1.6547,0;-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;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;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;2.6458,-2.7419,0;8.0691,5.8403,0;7.2605,-.1602,0;6.6023,.5878,0;8.4645,.4337,0;
Duplicates	ChEBI191561_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191561_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191561_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191561_s0.sdf