CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182180_s0 (97408)

Formula C₃₀H₄₄O₈

MW 532.67

InChIKey MERDNJKHMKQNFC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.8

logP 3.6731

PSA 119.36

MR 142.877

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -359.07867

PM7_Total_Energy_ev -6642.22762

PM7_Electronic_Energy_ev -68845.75184

PM7_Dipole_Debye 4.67104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev -1.863

PM7_COSMO_Area_square_ang 518.31

PM7_COSMO_Volue_cubic_ang 666.66

PM7_Electron_Affinity_ev 1.863

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -5.7255

PM7_Electronigativity_ev 5.7255

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 4.243540485436893

OPENEYE_Name [(1~{S},2~{R})-1-[(1~{S})-1-[(3~{R},4~{a}~{R},6~{S},6~{a}~{R},12~{R},12~{a}~{S},12~{b}~{R})-12-hydroxy-3-(1-hydroxy-1-methyl-ethyl)-6,12~{b}-dimethyl-8,11-dioxo-2,3,4~{a},5,6,6~{a},12,12~{a}-octahydro-1~{H}-pyrano[3,2-a]xanthen-9-yl]ethyl]-2-methyl-butyl] acetate

SMILES C1=C(C(=O)C2=C(C1=O)C(C3C(O2)C(CC4C3(CCC(O4)C(C)(C)O)C)C)O)C(C)C(C(C)CC)OC(=O)C

Canonical_SMILES CC[C@H]([C@@H]([C@H](C1=CC(=O)C2=C(C1=O)O[C@H]1[C@H]([C@H]2O)[C@@]2(C)CC[C@@H](O[C@@H]2C[C@@H]1C)C(O)(C)C)C)OC(=O)C)C

InChI 1/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3

InChI_3D 1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15+,16+,20-,21-,23+,25+,26+,27-,30+/m1/s1

AuxInfo 1/0/N:21,23,19,22,18,24,25,20,26,8,9,10,1,28,13,27,7,3,5,16,14,2,12,6,11,29,15,4,30,17,33,31,32,36,37,38,35,34/E:(6,7)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3s4;;;s8;;s2;s11;s10;s10;s12s13;s8;s9s12s14;s7;s13;s17;;;;;;s21;s3s22;s23s26;s27s28;s16s24s25;d5;d6;d7;s4s15;s14s16;s11;s30;s7s29;s1;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;s36;s37;/rC:-6.1156,-1.4914,0;-4.3742,-1.4914,0;-6.1156,-2.5002,0;-4.3785,-2.5002,0;-5.2449,-.9818,0;-5.2449,-2.9996,0;-6.345,-4.3666,0;-.874,.5136,0;-1.7588,.0143,0;-.8964,-2.5132,0;-3.5031,-.9878,0;-2.6308,-1.4988,0;-1.771,-3.0096,0;-.8877,-1.5106,0;-2.6355,-2.5051,0;;-1.7617,-.9968,0;-5.8438,-5.2319,0;-2.418,-3.7721,0;-.893,-.5015,0;-10.4422,-5.0064,0;-7.4821,-2.1361,0;-8.2103,-4.8692,0;2.7035,-.5033,0;1.5374,-1.3034,0;-9.5769,-4.5051,0;-6.9809,-3.0014,0;-8.7115,-4.0039,0;-7.8462,-3.5027,0;1.7204,-.3203,0;-5.2449,.0182,0;-5.2438,-3.9996,0;-5.8462,-3.4998,0;-3.5117,-3.0056,0;-.0106,-1.0132,0;-4.1446,-.2206,0;1.9035,.6628,0;-7.345,-4.368,0;-6.5494,-1.2427,0;-1.1919,.8995,0;-.5494,.8939,0;-2.2516,-.07,0;-1.9263,.4854,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.1802,-.6061,0;-2.1983,-1.7498,0;-1.4521,-3.3947,0;-1.3228,-1.757,0;-3.0673,-2.2531,0;.175,.4684,0;-5.4111,-4.9813,0;-5.5931,-5.6645,0;-6.2764,-5.4825,0;-2.7993,-3.4485,0;-2.0368,-4.0956,0;-2.7416,-4.1533,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;-10.1916,-5.439,0;-10.6928,-4.5737,0;-10.8748,-5.257,0;-7.9148,-2.3867,0;-7.0495,-1.8855,0;-7.7328,-1.7035,0;-7.7777,-4.6186,0;-8.643,-5.1198,0;-7.9597,-5.3019,0;2.612,-.9949,0;3.1951,-.5949,0;2.7951,-.0118,0;1.0459,-1.2119,0;2.029,-1.3949,0;1.4459,-1.795,0;-9.8275,-4.0725,0;-9.3262,-4.9378,0;-6.7303,-3.4341,0;-8.9622,-3.5712,0;-8.0968,-3.07,0;-3.9727,.2489,0;2.3749,.8293,0;

Duplicates ChEBI182180_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182180_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182180_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182180_s0.sdf

Formula	C₃₀H₄₄O₈
MW	532.67
InChIKey	MERDNJKHMKQNFC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.8
logP	3.6731
PSA	119.36
MR	142.877
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-359.07867
PM7_Total_Energy_ev	-6642.22762
PM7_Electronic_Energy_ev	-68845.75184
PM7_Dipole_Debye	4.67104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	-1.863
PM7_COSMO_Area_square_ang	518.31
PM7_COSMO_Volue_cubic_ang	666.66
PM7_Electron_Affinity_ev	1.863
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-5.7255
PM7_Electronigativity_ev	5.7255
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	4.243540485436893
OPENEYE_Name	[(1~{S},2~{R})-1-[(1~{S})-1-[(3~{R},4~{a}~{R},6~{S},6~{a}~{R},12~{R},12~{a}~{S},12~{b}~{R})-12-hydroxy-3-(1-hydroxy-1-methyl-ethyl)-6,12~{b}-dimethyl-8,11-dioxo-2,3,4~{a},5,6,6~{a},12,12~{a}-octahydro-1~{H}-pyrano[3,2-a]xanthen-9-yl]ethyl]-2-methyl-butyl] acetate
SMILES	C1=C(C(=O)C2=C(C1=O)C(C3C(O2)C(CC4C3(CCC(O4)C(C)(C)O)C)C)O)C(C)C(C(C)CC)OC(=O)C
Canonical_SMILES	CC[C@H]([C@@H]([C@H](C1=CC(=O)C2=C(C1=O)O[C@H]1[C@H]([C@H]2O)[C@@]2(C)CC[C@@H](O[C@@H]2C[C@@H]1C)C(O)(C)C)C)OC(=O)C)C
InChI	1/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3
InChI_3D	1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15+,16+,20-,21-,23+,25+,26+,27-,30+/m1/s1
AuxInfo	1/0/N:21,23,19,22,18,24,25,20,26,8,9,10,1,28,13,27,7,3,5,16,14,2,12,6,11,29,15,4,30,17,33,31,32,36,37,38,35,34/E:(6,7)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3s4;;;s8;;s2;s11;s10;s10;s12s13;s8;s9s12s14;s7;s13;s17;;;;;;s21;s3s22;s23s26;s27s28;s16s24s25;d5;d6;d7;s4s15;s14s16;s11;s30;s7s29;s1;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;s36;s37;/rC:-6.1156,-1.4914,0;-4.3742,-1.4914,0;-6.1156,-2.5002,0;-4.3785,-2.5002,0;-5.2449,-.9818,0;-5.2449,-2.9996,0;-6.345,-4.3666,0;-.874,.5136,0;-1.7588,.0143,0;-.8964,-2.5132,0;-3.5031,-.9878,0;-2.6308,-1.4988,0;-1.771,-3.0096,0;-.8877,-1.5106,0;-2.6355,-2.5051,0;;-1.7617,-.9968,0;-5.8438,-5.2319,0;-2.418,-3.7721,0;-.893,-.5015,0;-10.4422,-5.0064,0;-7.4821,-2.1361,0;-8.2103,-4.8692,0;2.7035,-.5033,0;1.5374,-1.3034,0;-9.5769,-4.5051,0;-6.9809,-3.0014,0;-8.7115,-4.0039,0;-7.8462,-3.5027,0;1.7204,-.3203,0;-5.2449,.0182,0;-5.2438,-3.9996,0;-5.8462,-3.4998,0;-3.5117,-3.0056,0;-.0106,-1.0132,0;-4.1446,-.2206,0;1.9035,.6628,0;-7.345,-4.368,0;-6.5494,-1.2427,0;-1.1919,.8995,0;-.5494,.8939,0;-2.2516,-.07,0;-1.9263,.4854,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.1802,-.6061,0;-2.1983,-1.7498,0;-1.4521,-3.3947,0;-1.3228,-1.757,0;-3.0673,-2.2531,0;.175,.4684,0;-5.4111,-4.9813,0;-5.5931,-5.6645,0;-6.2764,-5.4825,0;-2.7993,-3.4485,0;-2.0368,-4.0956,0;-2.7416,-4.1533,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;-10.1916,-5.439,0;-10.6928,-4.5737,0;-10.8748,-5.257,0;-7.9148,-2.3867,0;-7.0495,-1.8855,0;-7.7328,-1.7035,0;-7.7777,-4.6186,0;-8.643,-5.1198,0;-7.9597,-5.3019,0;2.612,-.9949,0;3.1951,-.5949,0;2.7951,-.0118,0;1.0459,-1.2119,0;2.029,-1.3949,0;1.4459,-1.795,0;-9.8275,-4.0725,0;-9.3262,-4.9378,0;-6.7303,-3.4341,0;-8.9622,-3.5712,0;-8.0968,-3.07,0;-3.9727,.2489,0;2.3749,.8293,0;
Duplicates	ChEBI182180_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182180_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182180_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182180_s0.sdf