CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2994 (961)

Formula C₃₀H₅₀O₅

MW 490.72

InChIKey AYDKOFQQBHRXEW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 5

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.0537

PSA 101.15

MR 139.529

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.90789

PM7_Total_Energy_ev -5837.43562

PM7_Electronic_Energy_ev -66665.92824

PM7_Dipole_Debye 5.16077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.305

PM7_LUMO_Energy_ev 1.113

PM7_COSMO_Area_square_ang 445.62

PM7_COSMO_Volue_cubic_ang 626.13

PM7_Electron_Affinity_ev -1.113

PM7_Ionization_Energy_ev 9.305

PM7_Energy_Gap_ev 10.418

PM7_Global_Hardness_ev 5.209

PM7_Global_Softness_ev 0.1919754271453254

PM7_Chemical_Potential_ev -4.096

PM7_Electronigativity_ev 4.096

PM7_Back_Donation_Energy_ev -1.30225

PM7_Electrophilicity_ev 1.6104066039546938

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

SMILES C1=C2C3CC(C(C(C3(C(CC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)O)CO)O)O)(C)C

Canonical_SMILES OC[C@]12[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC([C@H]([C@@H]1O)O)(C)C)C

InChI 1/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3

InChI_3D 1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1

AuxInfo 1/0/N:26,27,28,29,24,25,23,1,3,4,5,7,6,8,9,30,2,10,12,11,13,14,16,15,21,22,18,19,17,20,35,31,32,34,33/E:(1,2)(3,4)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s5;;;s2s8;s3;s4;s5;s9;;s15;s2s9;s7s11s12;s6s11s17;s10s14s15;s8s16;s12s13;s17;s18;s19;s21;s21;s22;s22;s20;s13;s14;s15;s16;s30;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;s33;s34;s35;/rC:3.5105,3.0678,0;4.3987,2.5674,0;2.6401,2.5522,0;2.6562,-.5039,0;.0015,1.0247,0;3.5418,.0098,0;.8832,1.536,0;5.2574,4.0777,0;5.281,1.0517,0;5.2686,3.0777,0;2.6493,1.5422,0;1.7702,.0051,0;;6.1565,1.5628,0;7.0072,3.0915,0;6.9982,4.0965,0;4.4023,1.5534,0;1.7692,1.0293,0;3.5317,1.0396,0;6.1432,2.582,0;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;7.6684,1.7239,0;-1.7231,.3056,0;6.7674,-.0771,0;8.7278,3.411,0;7.3294,5.0401,0;8.5399,1.2336,0;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;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;5.6042,.6702,0;4.9615,.6671,0;5.6992,3.3318,0;2.2147,1.7893,0;1.3365,.2538,0;-.1713,-.4697,0;6.648,1.6547,0;7.1825,2.6232,0;7.4915,4.0147,0;5.0144,2.489,0;5.518,1.6251,0;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;-.5581,-2.2372,0;7.9136,2.1597,0;7.4232,1.2882,0;-2.0449,-.0771,0;7.2605,-.1602,0;9.0526,3.0308,0;7.8207,5.1326,0;8.9701,1.4884,0;

Duplicates ChEBI2994

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2994.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2994.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2994.sdf

Formula	C₃₀H₅₀O₅
MW	490.72
InChIKey	AYDKOFQQBHRXEW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	5
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.0537
PSA	101.15
MR	139.529
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.90789
PM7_Total_Energy_ev	-5837.43562
PM7_Electronic_Energy_ev	-66665.92824
PM7_Dipole_Debye	5.16077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.305
PM7_LUMO_Energy_ev	1.113
PM7_COSMO_Area_square_ang	445.62
PM7_COSMO_Volue_cubic_ang	626.13
PM7_Electron_Affinity_ev	-1.113
PM7_Ionization_Energy_ev	9.305
PM7_Energy_Gap_ev	10.418
PM7_Global_Hardness_ev	5.209
PM7_Global_Softness_ev	0.1919754271453254
PM7_Chemical_Potential_ev	-4.096
PM7_Electronigativity_ev	4.096
PM7_Back_Donation_Energy_ev	-1.30225
PM7_Electrophilicity_ev	1.6104066039546938
OPENEYE_Name	(3~{R},4~{R},4~{a}~{R},5~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-4~{a}-(hydroxymethyl)-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-3,4,5,10-tetrol
SMILES	C1=C2C3CC(C(C(C3(C(CC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)O)CO)O)O)(C)C
Canonical_SMILES	OC[C@]12[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC([C@H]([C@@H]1O)O)(C)C)C
InChI	1/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3
InChI_3D	1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
AuxInfo	1/0/N:26,27,28,29,24,25,23,1,3,4,5,7,6,8,9,30,2,10,12,11,13,14,16,15,21,22,18,19,17,20,35,31,32,34,33/E:(1,2)(3,4)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s5;;;s2s8;s3;s4;s5;s9;;s15;s2s9;s7s11s12;s6s11s17;s10s14s15;s8s16;s12s13;s17;s18;s19;s21;s21;s22;s22;s20;s13;s14;s15;s16;s30;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;s33;s34;s35;/rC:3.5105,3.0678,0;4.3987,2.5674,0;2.6401,2.5522,0;2.6562,-.5039,0;.0015,1.0247,0;3.5418,.0098,0;.8832,1.536,0;5.2574,4.0777,0;5.281,1.0517,0;5.2686,3.0777,0;2.6493,1.5422,0;1.7702,.0051,0;;6.1565,1.5628,0;7.0072,3.0915,0;6.9982,4.0965,0;4.4023,1.5534,0;1.7692,1.0293,0;3.5317,1.0396,0;6.1432,2.582,0;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;7.6684,1.7239,0;-1.7231,.3056,0;6.7674,-.0771,0;8.7278,3.411,0;7.3294,5.0401,0;8.5399,1.2336,0;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;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;5.6042,.6702,0;4.9615,.6671,0;5.6992,3.3318,0;2.2147,1.7893,0;1.3365,.2538,0;-.1713,-.4697,0;6.648,1.6547,0;7.1825,2.6232,0;7.4915,4.0147,0;5.0144,2.489,0;5.518,1.6251,0;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;-.5581,-2.2372,0;7.9136,2.1597,0;7.4232,1.2882,0;-2.0449,-.0771,0;7.2605,-.1602,0;9.0526,3.0308,0;7.8207,5.1326,0;8.9701,1.4884,0;
Duplicates	ChEBI2994
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2994.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2994.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2994.sdf