CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3189_t0 (1088)

Formula C₃₀H₃₈O₁₃

MW 606.62

InChIKey SREUSBYRKOPNJK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 13

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.25

logP 0.8388

PSA 192.19

MR 144.682

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -523.41449

PM7_Total_Energy_ev -8036.67824

PM7_Electronic_Energy_ev -87747.85008

PM7_Dipole_Debye 6.47584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev -0.323

PM7_COSMO_Area_square_ang 510.13

PM7_COSMO_Volue_cubic_ang 687.06

PM7_Electron_Affinity_ev 0.323

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 8.951

PM7_Global_Hardness_ev 4.4755

PM7_Global_Softness_ev 0.22343872193051056

PM7_Chemical_Potential_ev -4.7985

PM7_Electronigativity_ev 4.7985

PM7_Back_Donation_Energy_ev -1.118875

PM7_Electrophilicity_ev 2.572405569210144

OPENEYE_Name methyl (1~{R},2~{S},3~{R},6~{R},8~{R},13~{S},14~{R},15~{R},16~{S},17~{S})-3-[(~{E})-4-acetoxy-3,4-dimethyl-pent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-ene-17-carboxylate

SMILES C1(=C(C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)OC(=O)C)(C(C(C5C2(CC1=O)C)O)O)C(=O)OC)C)O

Canonical_SMILES COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(OC(=O)C)(C)C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O

InChI 1/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3

InChI_3D 1S/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3/b12-8+/t15-,17+,20+,21+,22+,23+,24-,28-,29+,30-/m0/s1

AuxInfo 1/0/N:24,23,25,27,28,26,29,5,11,10,12,6,2,9,13,3,17,7,1,18,14,16,15,19,4,8,30,22,21,20,35,31,33,38,39,40,32,34,42,37,36,41,43/E:(4,5)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;s5;;;s3;;;s2s11;s4;s14;;s11;s16;s18;s8s15s19;s12s15s16s17;s10s13s16;s2;s6;s9;s22;;;;s6s27s28;d3;d4;d7;d8;d9;s4s17;s12s20;s1;s18;s19;s7s14;s8s29;s9s30;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s38;s39;s40;/rC:;-.5,-.866,0;.1106,-.1986,0;0,-5.1962,0;3.053,-6.865,0;3.2267,-7.8498,0;2.1133,-6.523,0;3.1473,-4.8654,0;5.2797,-9.5187,0;.7798,-.9417,0;-.5,-2.5981,0;1.6691,-2.721,0;0,-1.7321,0;1,-5.1962,0;1.5,-4.3301,0;1.1399,-2.6359,0;0,-3.4641,0;2.118,-2.428,0;2.7872,-3.1712,0;2.4781,-4.1222,0;1,-3.4641,0;.4708,-1.8928,0;-1.5,-.866,0;2.4606,-8.4926,0;6.2194,-9.8607,0;-.1984,-1.1496,0;3.8244,-9.1315,0;4.5084,-7.2521,0;4.4344,-3.7064,0;4.1664,-8.1918,0;.4197,.7525,0;-.5,-6.0622,0;1.3473,-7.1658,0;2.8383,-5.8164,0;4.5137,-10.1614,0;-.5,-4.3301,0;2.5827,-3.1277,0;-.875,1.5155,0;1.7434,-1.5008,0;3.8646,-1.7921,0;1.9397,-5.5382,0;4.1254,-4.6574,0;5.1061,-8.5338,0;3.4361,-6.5436,0;1.0876,-.5477,0;1.2212,-1.1765,0;-.883,-2.9195,0;-.883,-2.2767,0;1.2646,-2.4271,0;1.9191,-2.2879,0;.25,-2.1651,0;.9132,-5.6886,0;1.7939,-4.7346,0;.6508,-2.7399,0;.25,-3.0311,0;2.5421,-2.1631,0;3.2286,-3.4059,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;2.1392,-8.1096,0;2.782,-8.8756,0;2.0776,-8.814,0;6.0484,-10.3305,0;6.3904,-9.3908,0;6.6893,-10.0317,0;.1732,-.8151,0;-.5699,-1.4842,0;-.5329,-.7781,0;3.3545,-8.9605,0;4.2942,-9.3025,0;3.6533,-9.6014,0;4.0385,-7.0811,0;4.9782,-7.4231,0;4.6794,-6.7823,0;4.91,-3.8609,0;3.9589,-3.5519,0;4.589,-3.2309,0;-1.375,1.5155,0;2.0513,-1.1068,0;4.3597,-1.8617,0;

Duplicates ChEBI3189_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3189_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3189_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3189_t0.sdf

Formula	C₃₀H₃₈O₁₃
MW	606.62
InChIKey	SREUSBYRKOPNJK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	13
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.25
logP	0.8388
PSA	192.19
MR	144.682
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-523.41449
PM7_Total_Energy_ev	-8036.67824
PM7_Electronic_Energy_ev	-87747.85008
PM7_Dipole_Debye	6.47584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	-0.323
PM7_COSMO_Area_square_ang	510.13
PM7_COSMO_Volue_cubic_ang	687.06
PM7_Electron_Affinity_ev	0.323
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	8.951
PM7_Global_Hardness_ev	4.4755
PM7_Global_Softness_ev	0.22343872193051056
PM7_Chemical_Potential_ev	-4.7985
PM7_Electronigativity_ev	4.7985
PM7_Back_Donation_Energy_ev	-1.118875
PM7_Electrophilicity_ev	2.572405569210144
OPENEYE_Name	methyl (1~{R},2~{S},3~{R},6~{R},8~{R},13~{S},14~{R},15~{R},16~{S},17~{S})-3-[(~{E})-4-acetoxy-3,4-dimethyl-pent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-ene-17-carboxylate
SMILES	C1(=C(C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)OC(=O)C)(C(C(C5C2(CC1=O)C)O)O)C(=O)OC)C)O
Canonical_SMILES	COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(OC(=O)C)(C)C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O
InChI	1/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3
InChI_3D	1S/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3/b12-8+/t15-,17+,20+,21+,22+,23+,24-,28-,29+,30-/m0/s1
AuxInfo	1/0/N:24,23,25,27,28,26,29,5,11,10,12,6,2,9,13,3,17,7,1,18,14,16,15,19,4,8,30,22,21,20,35,31,33,38,39,40,32,34,42,37,36,41,43/E:(4,5)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;s5;;;s3;;;s2s11;s4;s14;;s11;s16;s18;s8s15s19;s12s15s16s17;s10s13s16;s2;s6;s9;s22;;;;s6s27s28;d3;d4;d7;d8;d9;s4s17;s12s20;s1;s18;s19;s7s14;s8s29;s9s30;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s38;s39;s40;/rC:;-.5,-.866,0;.1106,-.1986,0;0,-5.1962,0;3.053,-6.865,0;3.2267,-7.8498,0;2.1133,-6.523,0;3.1473,-4.8654,0;5.2797,-9.5187,0;.7798,-.9417,0;-.5,-2.5981,0;1.6691,-2.721,0;0,-1.7321,0;1,-5.1962,0;1.5,-4.3301,0;1.1399,-2.6359,0;0,-3.4641,0;2.118,-2.428,0;2.7872,-3.1712,0;2.4781,-4.1222,0;1,-3.4641,0;.4708,-1.8928,0;-1.5,-.866,0;2.4606,-8.4926,0;6.2194,-9.8607,0;-.1984,-1.1496,0;3.8244,-9.1315,0;4.5084,-7.2521,0;4.4344,-3.7064,0;4.1664,-8.1918,0;.4197,.7525,0;-.5,-6.0622,0;1.3473,-7.1658,0;2.8383,-5.8164,0;4.5137,-10.1614,0;-.5,-4.3301,0;2.5827,-3.1277,0;-.875,1.5155,0;1.7434,-1.5008,0;3.8646,-1.7921,0;1.9397,-5.5382,0;4.1254,-4.6574,0;5.1061,-8.5338,0;3.4361,-6.5436,0;1.0876,-.5477,0;1.2212,-1.1765,0;-.883,-2.9195,0;-.883,-2.2767,0;1.2646,-2.4271,0;1.9191,-2.2879,0;.25,-2.1651,0;.9132,-5.6886,0;1.7939,-4.7346,0;.6508,-2.7399,0;.25,-3.0311,0;2.5421,-2.1631,0;3.2286,-3.4059,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;2.1392,-8.1096,0;2.782,-8.8756,0;2.0776,-8.814,0;6.0484,-10.3305,0;6.3904,-9.3908,0;6.6893,-10.0317,0;.1732,-.8151,0;-.5699,-1.4842,0;-.5329,-.7781,0;3.3545,-8.9605,0;4.2942,-9.3025,0;3.6533,-9.6014,0;4.0385,-7.0811,0;4.9782,-7.4231,0;4.6794,-6.7823,0;4.91,-3.8609,0;3.9589,-3.5519,0;4.589,-3.2309,0;-1.375,1.5155,0;2.0513,-1.1068,0;4.3597,-1.8617,0;
Duplicates	ChEBI3189_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3189_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3189_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3189_t0.sdf