CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191961_s0 (105669)

Formula C₃₀H₄₈O₅

MW 488.71

InChIKey SQDDCZCCYJZMCV-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 10

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 4.43

logP 5.1768

PSA 97.99

MR 138.977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.93317

PM7_Total_Energy_ev -5810.44808

PM7_Electronic_Energy_ev -66163.39407

PM7_Dipole_Debye 2.66604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev 0.991

PM7_COSMO_Area_square_ang 440.64

PM7_COSMO_Volue_cubic_ang 625.5

PM7_Electron_Affinity_ev -0.991

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 10.08

PM7_Global_Hardness_ev 5.04

PM7_Global_Softness_ev 0.1984126984126984

PM7_Chemical_Potential_ev -4.049

PM7_Electronigativity_ev 4.049

PM7_Back_Donation_Energy_ev -1.26

PM7_Electrophilicity_ev 1.6264286706349207

OPENEYE_Name (3~{R},4~{a}~{R},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{S},10~{R},12~{a}~{R},14~{b}~{R})-3,10-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~{b}-tetradecahydropicene-4~{a}-carboxylic acid

SMILES C1=C2C3CC(C(CC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)O)C)C)C)C(=O)O)O)(C)C

Canonical_SMILES OC[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]2CC([C@@H](C1)O)(C)C)C(=O)O)C)C

InChI 1/C30H48O5/c1-25(2)15-19-18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-29(21,6)28(18,5)13-14-30(19,24(34)35)16-23(25)33/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/f/h34H

InChI_3D 1S/C30H48O5/c1-25(2)15-19-18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-29(21,6)28(18,5)13-14-30(19,24(34)35)16-23(25)33/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22-,23-,26+,27-,28-,29-,30-/m1/s1

AuxInfo 1/1/N:27,28,25,29,24,26,1,4,5,6,10,9,7,8,11,12,30,2,13,15,14,16,17,3,22,20,23,18,21,19,35,33,34,31,32/E:(1,2)(34,35)/F:27,28,25,29,24,26,1,4,5,6,10,9,7,8,11,12,30,2,13,15,14,16,17,3,22,20,23,18,21,19,35,33,34,32,31/E:(1,2)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;s5;s6;;;s2s11;s4;s5;s6;s12;s2s7;s3s8s12s13;s10s14s15;s9s14s18;s11s17;s15s16;s18;s20;s21;s22;s22;s23;s23;d3;s3;s16;s17;s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;/rC:3.5105,3.0678,0;4.3987,2.5674,0;7.6684,1.7239,0;2.6401,2.5522,0;2.6562,-.5039,0;.0015,1.0247,0;5.281,1.0517,0;6.1565,1.5628,0;3.5418,.0098,0;.8832,1.536,0;5.2574,4.0777,0;7.0072,3.0915,0;5.2686,3.0777,0;2.6493,1.5422,0;1.7702,.0051,0;;6.9982,4.0965,0;4.4023,1.5534,0;6.1432,2.582,0;1.7692,1.0293,0;3.5317,1.0396,0;6.1179,4.5898,0;.8855,-.5114,0;5.2662,2.057,0;2.6365,.5315,0;3.524,2.0396,0;4.9756,5.9155,0;7.2253,5.9448,0;1.5307,-1.2754,0;-.2373,-1.8537,0;7.6795,.724,0;8.5288,2.2335,0;-1.7231,.3056,0;8.7246,3.8103,0;-.879,-2.6207,0;3.5051,3.5678,0;2.1486,2.4606,0;2.4642,3.0202,0;2.9784,-.8863,0;2.3356,-.8876,0;-.4909,.938,0;-.1699,1.4944,0;5.6042,.6702,0;4.9615,.6671,0;6.648,1.6547,0;6.3311,1.0943,0;4.0336,.1002,0;3.715,-.4593,0;.5608,1.9182,0;1.2033,1.9201,0;4.7661,3.985,0;5.0805,4.5454,0;7.4988,3.1828,0;7.1825,2.6232,0;5.6992,3.3318,0;2.2147,1.7893,0;1.3365,.2538,0;-.1713,-.4697,0;7.1638,4.5683,0;5.518,1.6251,0;5.0144,2.489,0;5.6982,2.3088,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;4.5968,5.5892,0;5.3544,6.2419,0;4.6492,6.2943,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;1.9127,-.9528,0;1.1487,-1.598,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.6208,-1.5329,0;8.9646,1.9884,0;-2.0449,-.0771,0;9.0421,4.1966,0;-.7072,-3.0903,0;

Duplicates ChEBI191961_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191961_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191961_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191961_s0.sdf

Formula	C₃₀H₄₈O₅
MW	488.71
InChIKey	SQDDCZCCYJZMCV-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	10
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	4.43
logP	5.1768
PSA	97.99
MR	138.977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.93317
PM7_Total_Energy_ev	-5810.44808
PM7_Electronic_Energy_ev	-66163.39407
PM7_Dipole_Debye	2.66604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	0.991
PM7_COSMO_Area_square_ang	440.64
PM7_COSMO_Volue_cubic_ang	625.5
PM7_Electron_Affinity_ev	-0.991
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	10.08
PM7_Global_Hardness_ev	5.04
PM7_Global_Softness_ev	0.1984126984126984
PM7_Chemical_Potential_ev	-4.049
PM7_Electronigativity_ev	4.049
PM7_Back_Donation_Energy_ev	-1.26
PM7_Electrophilicity_ev	1.6264286706349207
OPENEYE_Name	(3~{R},4~{a}~{R},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{S},10~{R},12~{a}~{R},14~{b}~{R})-3,10-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~{b}-tetradecahydropicene-4~{a}-carboxylic acid
SMILES	C1=C2C3CC(C(CC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)O)C)C)C)C(=O)O)O)(C)C
Canonical_SMILES	OC[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]2CC([C@@H](C1)O)(C)C)C(=O)O)C)C
InChI	1/C30H48O5/c1-25(2)15-19-18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-29(21,6)28(18,5)13-14-30(19,24(34)35)16-23(25)33/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/f/h34H
InChI_3D	1S/C30H48O5/c1-25(2)15-19-18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-29(21,6)28(18,5)13-14-30(19,24(34)35)16-23(25)33/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22-,23-,26+,27-,28-,29-,30-/m1/s1
AuxInfo	1/1/N:27,28,25,29,24,26,1,4,5,6,10,9,7,8,11,12,30,2,13,15,14,16,17,3,22,20,23,18,21,19,35,33,34,31,32/E:(1,2)(34,35)/F:27,28,25,29,24,26,1,4,5,6,10,9,7,8,11,12,30,2,13,15,14,16,17,3,22,20,23,18,21,19,35,33,34,32,31/E:(1,2)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;s5;s6;;;s2s11;s4;s5;s6;s12;s2s7;s3s8s12s13;s10s14s15;s9s14s18;s11s17;s15s16;s18;s20;s21;s22;s22;s23;s23;d3;s3;s16;s17;s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;/rC:3.5105,3.0678,0;4.3987,2.5674,0;7.6684,1.7239,0;2.6401,2.5522,0;2.6562,-.5039,0;.0015,1.0247,0;5.281,1.0517,0;6.1565,1.5628,0;3.5418,.0098,0;.8832,1.536,0;5.2574,4.0777,0;7.0072,3.0915,0;5.2686,3.0777,0;2.6493,1.5422,0;1.7702,.0051,0;;6.9982,4.0965,0;4.4023,1.5534,0;6.1432,2.582,0;1.7692,1.0293,0;3.5317,1.0396,0;6.1179,4.5898,0;.8855,-.5114,0;5.2662,2.057,0;2.6365,.5315,0;3.524,2.0396,0;4.9756,5.9155,0;7.2253,5.9448,0;1.5307,-1.2754,0;-.2373,-1.8537,0;7.6795,.724,0;8.5288,2.2335,0;-1.7231,.3056,0;8.7246,3.8103,0;-.879,-2.6207,0;3.5051,3.5678,0;2.1486,2.4606,0;2.4642,3.0202,0;2.9784,-.8863,0;2.3356,-.8876,0;-.4909,.938,0;-.1699,1.4944,0;5.6042,.6702,0;4.9615,.6671,0;6.648,1.6547,0;6.3311,1.0943,0;4.0336,.1002,0;3.715,-.4593,0;.5608,1.9182,0;1.2033,1.9201,0;4.7661,3.985,0;5.0805,4.5454,0;7.4988,3.1828,0;7.1825,2.6232,0;5.6992,3.3318,0;2.2147,1.7893,0;1.3365,.2538,0;-.1713,-.4697,0;7.1638,4.5683,0;5.518,1.6251,0;5.0144,2.489,0;5.6982,2.3088,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;4.5968,5.5892,0;5.3544,6.2419,0;4.6492,6.2943,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;1.9127,-.9528,0;1.1487,-1.598,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.6208,-1.5329,0;8.9646,1.9884,0;-2.0449,-.0771,0;9.0421,4.1966,0;-.7072,-3.0903,0;
Duplicates	ChEBI191961_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191961_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191961_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191961_s0.sdf