CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183622_s0 (98425)

Formula C₃₀H₄₈O₅

MW 488.71

InChIKey LBYASJQBHLSHBP-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 9

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 4.56

logP 5.3209

PSA 97.99

MR 138.977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.6782

PM7_Total_Energy_ev -5810.7169

PM7_Electronic_Energy_ev -65503.82275

PM7_Dipole_Debye 3.17666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev 1.077

PM7_COSMO_Area_square_ang 440.12

PM7_COSMO_Volue_cubic_ang 627.43

PM7_Electron_Affinity_ev -1.077

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 10.006

PM7_Global_Hardness_ev 5.003

PM7_Global_Softness_ev 0.19988007195682592

PM7_Chemical_Potential_ev -3.926

PM7_Electronigativity_ev 3.926

PM7_Back_Donation_Energy_ev -1.25075

PM7_Electrophilicity_ev 1.5404233459924046

OPENEYE_Name (4~{a}~{R},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{S},10~{S},11~{S},12~{a}~{R})-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-tetradecahydropicene-4~{a}-carboxylic acid

SMILES C12=C3CCC4C(C3(CCC1(CCC(C2)(C)C)C(=O)O)C)(CCC5C4(CC(C(C5(C)CO)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]2CCC2=C3[C@](CC[C@@]12C)(CCC(C3)(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/h20-23,31-33H,7-17H2,1-6H3,(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/h20-23,31-33H,7-17H2,1-6H3,(H,34,35)/t20-,21+,22-,23+,26-,27+,28+,29+,30+/m0/s1

AuxInfo 1/1/N:27,28,26,29,24,25,5,6,7,11,12,10,9,8,4,13,30,2,1,16,15,14,17,3,22,21,23,19,20,18,35,33,34,31,32/E:(1,2)(34,35)/F:27,28,26,29,24,25,5,6,7,11,12,10,9,8,4,13,30,2,1,16,15,14,17,3,22,21,23,19,20,18,35,33,34,32,31/E:(1,2)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s5;;;;s8;s7;s9;;s6;s7;s13;s16;s1s3s8s9;s2s10;s11s14s19;s13s14s15;s4s12;s15s17;s19;s20;s21;s22;s22;s23;s23;d3;s3;s16;s17;s30;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;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:1.7692,1.0293,0;2.6493,1.5422,0;1.7763,-1.7449,0;.8832,1.536,0;2.6401,2.5522,0;3.5105,3.0678,0;6.1565,1.5628,0;2.6562,-.5039,0;.8855,-.5114,0;3.5418,.0098,0;5.281,1.0517,0;;5.2574,4.0777,0;4.3987,2.5674,0;6.1432,2.582,0;6.1179,4.5898,0;6.9982,4.0965,0;1.7702,.0051,0;3.5317,1.0396,0;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;8.7278,3.411,0;7.6207,1.4526,0;.912,-2.2479,0;2.6441,-2.2419,0;4.9756,5.9155,0;7.5777,5.7478,0;7.9713,.516,0;.5608,1.9182,0;1.2033,1.9201,0;2.1486,2.4606,0;2.4642,3.0202,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;-.1713,-.4697,0;-.4923,.0873,0;4.7661,3.985,0;5.0805,4.5454,0;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;4.024,2.0434,0;3.5201,2.5396,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;-1.8087,1.2138,0;-1.6354,.229,0;-2.2144,.6347,0;-.1286,2.8401,0;-1.068,2.4973,0;-.7697,3.1384,0;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;5.1404,6.3876,0;8.0691,5.8403,0;8.4645,.4337,0;

Duplicates ChEBI183622_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183622_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183622_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183622_s0.sdf

Formula	C₃₀H₄₈O₅
MW	488.71
InChIKey	LBYASJQBHLSHBP-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	9
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	4.56
logP	5.3209
PSA	97.99
MR	138.977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.6782
PM7_Total_Energy_ev	-5810.7169
PM7_Electronic_Energy_ev	-65503.82275
PM7_Dipole_Debye	3.17666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	1.077
PM7_COSMO_Area_square_ang	440.12
PM7_COSMO_Volue_cubic_ang	627.43
PM7_Electron_Affinity_ev	-1.077
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	10.006
PM7_Global_Hardness_ev	5.003
PM7_Global_Softness_ev	0.19988007195682592
PM7_Chemical_Potential_ev	-3.926
PM7_Electronigativity_ev	3.926
PM7_Back_Donation_Energy_ev	-1.25075
PM7_Electrophilicity_ev	1.5404233459924046
OPENEYE_Name	(4~{a}~{R},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{S},10~{S},11~{S},12~{a}~{R})-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-tetradecahydropicene-4~{a}-carboxylic acid
SMILES	C12=C3CCC4C(C3(CCC1(CCC(C2)(C)C)C(=O)O)C)(CCC5C4(CC(C(C5(C)CO)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]2CCC2=C3[C@](CC[C@@]12C)(CCC(C3)(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/h20-23,31-33H,7-17H2,1-6H3,(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/h20-23,31-33H,7-17H2,1-6H3,(H,34,35)/t20-,21+,22-,23+,26-,27+,28+,29+,30+/m0/s1
AuxInfo	1/1/N:27,28,26,29,24,25,5,6,7,11,12,10,9,8,4,13,30,2,1,16,15,14,17,3,22,21,23,19,20,18,35,33,34,31,32/E:(1,2)(34,35)/F:27,28,26,29,24,25,5,6,7,11,12,10,9,8,4,13,30,2,1,16,15,14,17,3,22,21,23,19,20,18,35,33,34,32,31/E:(1,2)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s5;;;;s8;s7;s9;;s6;s7;s13;s16;s1s3s8s9;s2s10;s11s14s19;s13s14s15;s4s12;s15s17;s19;s20;s21;s22;s22;s23;s23;d3;s3;s16;s17;s30;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;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:1.7692,1.0293,0;2.6493,1.5422,0;1.7763,-1.7449,0;.8832,1.536,0;2.6401,2.5522,0;3.5105,3.0678,0;6.1565,1.5628,0;2.6562,-.5039,0;.8855,-.5114,0;3.5418,.0098,0;5.281,1.0517,0;;5.2574,4.0777,0;4.3987,2.5674,0;6.1432,2.582,0;6.1179,4.5898,0;6.9982,4.0965,0;1.7702,.0051,0;3.5317,1.0396,0;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;8.7278,3.411,0;7.6207,1.4526,0;.912,-2.2479,0;2.6441,-2.2419,0;4.9756,5.9155,0;7.5777,5.7478,0;7.9713,.516,0;.5608,1.9182,0;1.2033,1.9201,0;2.1486,2.4606,0;2.4642,3.0202,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;-.1713,-.4697,0;-.4923,.0873,0;4.7661,3.985,0;5.0805,4.5454,0;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;4.024,2.0434,0;3.5201,2.5396,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;-1.8087,1.2138,0;-1.6354,.229,0;-2.2144,.6347,0;-.1286,2.8401,0;-1.068,2.4973,0;-.7697,3.1384,0;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;5.1404,6.3876,0;8.0691,5.8403,0;8.4645,.4337,0;
Duplicates	ChEBI183622_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183622_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183622_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183622_s0.sdf