CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3189_t1 (1089)

Formula C₃₀H₃₈O₁₃

MW 606.62

InChIKey LZGQSBMUOUHYJP-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 10

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 13

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.1

logP 0.212

PSA 189.03

MR 143.785

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -522.33925

PM7_Total_Energy_ev -8036.66216

PM7_Electronic_Energy_ev -87939.62083

PM7_Dipole_Debye 7.3367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.703

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 508.93

PM7_COSMO_Volue_cubic_ang 687.68

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 9.703

PM7_Energy_Gap_ev 9.296

PM7_Global_Hardness_ev 4.648

PM7_Global_Softness_ev 0.21514629948364888

PM7_Chemical_Potential_ev -5.055

PM7_Electronigativity_ev 5.055

PM7_Back_Donation_Energy_ev -1.162

PM7_Electrophilicity_ev 2.7488193846815836

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

SMILES C1(=O)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

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(=O)[C@H]2C

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/h8,13,15,17,20-24,35-36H,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/h8,13,15,17,20-24,35-36H,9-11H2,1-7H3/b12-8+/t13-,15-,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:s1;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;d1;s18;s19;s7s14;s8s29;s9s30;s2;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;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;-1.8406,-1.9909,0;2.4606,-8.4926,0;6.2194,-9.8607,0;-.7002,-.5923,0;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;-.5,.866,0;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;-.883,-.5446,0;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;-2.162,-1.6079,0;-1.5192,-2.3739,0;-2.2236,-2.3123,0;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;-.3286,-.2577,0;-1.0718,-.9268,0;-1.0348,-.2207,0;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;2.0513,-1.1068,0;4.3597,-1.8617,0;

Duplicates ChEBI3189_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3189_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3189_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3189_t1.sdf

Formula	C₃₀H₃₈O₁₃
MW	606.62
InChIKey	LZGQSBMUOUHYJP-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	10
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	13
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.1
logP	0.212
PSA	189.03
MR	143.785
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-522.33925
PM7_Total_Energy_ev	-8036.66216
PM7_Electronic_Energy_ev	-87939.62083
PM7_Dipole_Debye	7.3367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.703
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	508.93
PM7_COSMO_Volue_cubic_ang	687.68
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	9.703
PM7_Energy_Gap_ev	9.296
PM7_Global_Hardness_ev	4.648
PM7_Global_Softness_ev	0.21514629948364888
PM7_Chemical_Potential_ev	-5.055
PM7_Electronigativity_ev	5.055
PM7_Back_Donation_Energy_ev	-1.162
PM7_Electrophilicity_ev	2.7488193846815836
OPENEYE_Name	methyl (1~{R},2~{S},3~{R},6~{R},8~{S},9~{S},13~{S},14~{R},15~{R},16~{S},17~{S})-3-[(~{E})-4-acetoxy-3,4-dimethyl-pent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10,11-trioxo-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadecane-17-carboxylate
SMILES	C1(=O)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
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(=O)[C@H]2C
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/h8,13,15,17,20-24,35-36H,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/h8,13,15,17,20-24,35-36H,9-11H2,1-7H3/b12-8+/t13-,15-,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:s1;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;d1;s18;s19;s7s14;s8s29;s9s30;s2;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;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;-1.8406,-1.9909,0;2.4606,-8.4926,0;6.2194,-9.8607,0;-.7002,-.5923,0;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;-.5,.866,0;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;-.883,-.5446,0;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;-2.162,-1.6079,0;-1.5192,-2.3739,0;-2.2236,-2.3123,0;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;-.3286,-.2577,0;-1.0718,-.9268,0;-1.0348,-.2207,0;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;2.0513,-1.1068,0;4.3597,-1.8617,0;
Duplicates	ChEBI3189_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3189_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3189_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3189_t1.sdf