CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182640 (97667)

Formula C₂₁H₃₀O₉

MW 426.46

InChIKey FTIDKIAZUNXNCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.93

logP -0.9936

PSA 145.91

MR 102.959

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.59567

PM7_Total_Energy_ev -5641.26113

PM7_Electronic_Energy_ev -50246.96323

PM7_Dipole_Debye 6.2232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.091

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 401.11

PM7_COSMO_Volue_cubic_ang 498.58

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 10.091

PM7_Energy_Gap_ev 10.034

PM7_Global_Hardness_ev 5.017

PM7_Global_Softness_ev 0.19932230416583616

PM7_Chemical_Potential_ev -5.074

PM7_Electronigativity_ev 5.074

PM7_Back_Donation_Energy_ev -1.25425

PM7_Electrophilicity_ev 2.5658237990831174

OPENEYE_Name (3~{a}~{S},6~{R},6~{a}~{R},8~{S},9~{a}~{R},9~{b}~{S})-6-hydroxy-6-methyl-3,9-dimethylene-8-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydroazuleno[4,5-b]furan-2-one

SMILES C1(=C)C(=O)OC2C1CCC(C3C2C(=C)C(C3)OC4C(C(C(C(O4)CO)O)O)O)(C)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2CC[C@@]3(C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H30O9/c1-8-10-4-5-21(3,27)11-6-12(9(2)14(11)18(10)30-19(8)26)28-20-17(25)16(24)15(23)13(7-22)29-20/h10-18,20,22-25,27H,1-2,4-7H2,3H3

InChI_3D 1S/C21H30O9/c1-8-10-4-5-21(3,27)11-6-12(9(2)14(11)18(10)30-19(8)26)28-20-17(25)16(24)15(23)13(7-22)29-20/h10-18,20,22-25,27H,1-2,4-7H2,3H3/t10-,11+,12-,13+,14-,15+,16-,17+,18-,20+,21+/m0/s1

AuxInfo 1/0/N:4,5,20,6,7,8,21,1,3,9,12,11,17,10,15,14,16,13,2,18,19,29,26,25,27,22,28,30,24,23/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;;s6;;s1s6;s3;s3s8;s8s10;s9s10;;s14;s14;s15;s16;s7s12;s19;s17;d2;s2s13;s17s18;s14;s15;s16;s19;s21;s11s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s25;s26;s27;s28;s29;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;.7186,-3.997,0;-.9097,-.4394,0;;2.0965,-1.7773,0;-1.1263,-1.4261,0;.5121,-2.2129,0;2.0502,-2.7917,0;1.1461,-1.4195,0;-.4879,-2.2137,0;5.7711,-2.8667,0;5.6626,-3.8608,0;4.9678,-2.271,0;4.7416,-4.2634,0;4.0467,-2.6736,0;.9159,-.4326,0;1.294,1.2761,0;3.4793,-5.4754,0;-2.7958,-3.4321,0;-1.0396,-3.064,0;3.9289,-3.6719,0;6.5504,-1.2998,0;7.409,-3.7473,0;4.0005,-.8127,0;1.9159,-.4269,0;2.7579,-6.168,0;3.0485,-2.7327,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;1.0358,-4.3835,0;.2252,-4.0785,0;-1.4097,-.4424,0;-1.0227,.0477,0;-.313,.3899,0;.3096,.3926,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.6398,-1.3109,0;.2952,-1.7624,0;2.1317,-3.285,0;1.2786,-1.9016,0;-.2491,-2.653,0;6.2509,-3.0073,0;5.7808,-4.3467,0;5.3305,-1.9269,0;5.0192,-4.6793,0;3.93,-2.1874,0;1.7822,1.168,0;.8058,1.3841,0;1.4021,1.7642,0;3.8255,-5.8361,0;3.133,-5.1148,0;7.0495,-1.2688,0;7.6865,-4.1631,0;4.2232,-.365,0;2.1634,.0075,0;2.8775,-6.6535,0;

Duplicates ChEBI182640

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182640.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182640.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182640.sdf

Formula	C₂₁H₃₀O₉
MW	426.46
InChIKey	FTIDKIAZUNXNCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.93
logP	-0.9936
PSA	145.91
MR	102.959
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.59567
PM7_Total_Energy_ev	-5641.26113
PM7_Electronic_Energy_ev	-50246.96323
PM7_Dipole_Debye	6.2232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.091
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	401.11
PM7_COSMO_Volue_cubic_ang	498.58
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	10.091
PM7_Energy_Gap_ev	10.034
PM7_Global_Hardness_ev	5.017
PM7_Global_Softness_ev	0.19932230416583616
PM7_Chemical_Potential_ev	-5.074
PM7_Electronigativity_ev	5.074
PM7_Back_Donation_Energy_ev	-1.25425
PM7_Electrophilicity_ev	2.5658237990831174
OPENEYE_Name	(3~{a}~{S},6~{R},6~{a}~{R},8~{S},9~{a}~{R},9~{b}~{S})-6-hydroxy-6-methyl-3,9-dimethylene-8-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydroazuleno[4,5-b]furan-2-one
SMILES	C1(=C)C(=O)OC2C1CCC(C3C2C(=C)C(C3)OC4C(C(C(C(O4)CO)O)O)O)(C)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2CC[C@@]3(C)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H30O9/c1-8-10-4-5-21(3,27)11-6-12(9(2)14(11)18(10)30-19(8)26)28-20-17(25)16(24)15(23)13(7-22)29-20/h10-18,20,22-25,27H,1-2,4-7H2,3H3
InChI_3D	1S/C21H30O9/c1-8-10-4-5-21(3,27)11-6-12(9(2)14(11)18(10)30-19(8)26)28-20-17(25)16(24)15(23)13(7-22)29-20/h10-18,20,22-25,27H,1-2,4-7H2,3H3/t10-,11+,12-,13+,14-,15+,16-,17+,18-,20+,21+/m0/s1
AuxInfo	1/0/N:4,5,20,6,7,8,21,1,3,9,12,11,17,10,15,14,16,13,2,18,19,29,26,25,27,22,28,30,24,23/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;;s6;;s1s6;s3;s3s8;s8s10;s9s10;;s14;s14;s15;s16;s7s12;s19;s17;d2;s2s13;s17s18;s14;s15;s16;s19;s21;s11s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s25;s26;s27;s28;s29;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;.7186,-3.997,0;-.9097,-.4394,0;;2.0965,-1.7773,0;-1.1263,-1.4261,0;.5121,-2.2129,0;2.0502,-2.7917,0;1.1461,-1.4195,0;-.4879,-2.2137,0;5.7711,-2.8667,0;5.6626,-3.8608,0;4.9678,-2.271,0;4.7416,-4.2634,0;4.0467,-2.6736,0;.9159,-.4326,0;1.294,1.2761,0;3.4793,-5.4754,0;-2.7958,-3.4321,0;-1.0396,-3.064,0;3.9289,-3.6719,0;6.5504,-1.2998,0;7.409,-3.7473,0;4.0005,-.8127,0;1.9159,-.4269,0;2.7579,-6.168,0;3.0485,-2.7327,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;1.0358,-4.3835,0;.2252,-4.0785,0;-1.4097,-.4424,0;-1.0227,.0477,0;-.313,.3899,0;.3096,.3926,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.6398,-1.3109,0;.2952,-1.7624,0;2.1317,-3.285,0;1.2786,-1.9016,0;-.2491,-2.653,0;6.2509,-3.0073,0;5.7808,-4.3467,0;5.3305,-1.9269,0;5.0192,-4.6793,0;3.93,-2.1874,0;1.7822,1.168,0;.8058,1.3841,0;1.4021,1.7642,0;3.8255,-5.8361,0;3.133,-5.1148,0;7.0495,-1.2688,0;7.6865,-4.1631,0;4.2232,-.365,0;2.1634,.0075,0;2.8775,-6.6535,0;
Duplicates	ChEBI182640
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182640.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182640.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182640.sdf