CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9612 (4395)

Formula C₃₂H₅₂O₉

MW 580.76

InChIKey GZMNAJUVLAIUAJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 99

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 18

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.1

logP 2.1987

PSA 138.07

MR 150.807

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -438.92541

PM7_Total_Energy_ev -7291.79403

PM7_Electronic_Energy_ev -82828.18799

PM7_Dipole_Debye 2.36057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.729

PM7_LUMO_Energy_ev 0.946

PM7_COSMO_Area_square_ang 531.72

PM7_COSMO_Volue_cubic_ang 707.82

PM7_Electron_Affinity_ev -0.946

PM7_Ionization_Energy_ev 9.729

PM7_Energy_Gap_ev 10.675

PM7_Global_Hardness_ev 5.3375

PM7_Global_Softness_ev 0.1873536299765808

PM7_Chemical_Potential_ev -4.3915

PM7_Electronigativity_ev 4.3915

PM7_Back_Donation_Energy_ev -1.334375

PM7_Electrophilicity_ev 1.806582880562061

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S})-2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},14~{S},15~{R},16~{S},18~{R})-15,16-dihydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-14-yl]oxytetrahydropyran-3,4,5-triol

SMILES C1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(CO5)C)C)C)C6(C1CC(C(C6OC7C(C(C(CO7)O)O)O)O)O)C

Canonical_SMILES C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)[C@H](O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)[C@@H]([C@H](C3)O)O)C

InChI 1/C32H52O9/c1-15-7-10-32(39-13-15)16(2)24-23(41-32)12-20-18-6-5-17-11-21(33)26(36)28(31(17,4)19(18)8-9-30(20,24)3)40-29-27(37)25(35)22(34)14-38-29/h15-29,33-37H,5-14H2,1-4H3

InChI_3D 1S/C32H52O9/c1-15-7-10-32(39-13-15)16(2)24-23(41-32)12-20-18-6-5-17-11-21(33)26(36)28(31(17,4)19(18)8-9-30(20,24)3)40-29-27(37)25(35)22(34)14-38-29/h15-29,33-37H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32-/m1/s1

AuxInfo 1/0/N:29,30,31,32,1,2,4,3,5,6,8,7,9,10,16,17,11,12,13,14,19,20,18,15,22,21,23,24,25,26,27,28,36,37,39,38,40,33,34,41,35/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;;;s1s8;s2;s3s12;s7s12;;s4s9;s15;s7s15;s8;s10;s19;s20;s22;s21;s23;s5s14s15;s11s13s24;s6s17;s16;s17;s26;s27;s10s25;s9s28;s18s28;s19;s20;s21;s22;s23;s24s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s36;s37;s38;s39;s40;/rC:-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-.004,-1.0047,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-.8702,.5038,0;-8.6735,.8626,0;-6.9114,-4.2723,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-9.5447,1.364,0;-8.6467,-3.2544,0;-10.4086,.8602,0;-10.4101,-.1398,0;-7.7764,-2.7522,0;-9.5388,-.6412,0;-4.2692,-1.7735,0;-6.9055,-3.2632,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-3.4698,-2.3742,0;-7.7747,-3.7576,0;-8.6661,-.1425,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-10.6741,2.7007,0;-10.3712,-3.5523,0;-12.1319,.5555,0;-10.7516,-1.0797,0;-8.8979,-1.4088,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-5.456,-.869,0;-4.8135,-.8776,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-8.5041,1.333,0;-8.1806,.7784,0;-6.4769,-4.0248,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-9.2243,1.7478,0;-8.8168,-2.7842,0;-10.5807,1.3296,0;-10.9024,-.0528,0;-7.4532,-2.3707,0;-9.8604,-1.024,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-9.7515,-5.9877,0;-10.5047,3.1712,0;-10.6912,-3.1682,0;-12.4534,.9384,0;-11.244,-1.1667,0;

Duplicates ChEBI9612

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9612.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9612.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9612.sdf

Formula	C₃₂H₅₂O₉
MW	580.76
InChIKey	GZMNAJUVLAIUAJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	99
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	18
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.1
logP	2.1987
PSA	138.07
MR	150.807
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-438.92541
PM7_Total_Energy_ev	-7291.79403
PM7_Electronic_Energy_ev	-82828.18799
PM7_Dipole_Debye	2.36057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.729
PM7_LUMO_Energy_ev	0.946
PM7_COSMO_Area_square_ang	531.72
PM7_COSMO_Volue_cubic_ang	707.82
PM7_Electron_Affinity_ev	-0.946
PM7_Ionization_Energy_ev	9.729
PM7_Energy_Gap_ev	10.675
PM7_Global_Hardness_ev	5.3375
PM7_Global_Softness_ev	0.1873536299765808
PM7_Chemical_Potential_ev	-4.3915
PM7_Electronigativity_ev	4.3915
PM7_Back_Donation_Energy_ev	-1.334375
PM7_Electrophilicity_ev	1.806582880562061
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S})-2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},14~{S},15~{R},16~{S},18~{R})-15,16-dihydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-14-yl]oxytetrahydropyran-3,4,5-triol
SMILES	C1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(CO5)C)C)C)C6(C1CC(C(C6OC7C(C(C(CO7)O)O)O)O)O)C
Canonical_SMILES	C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)[C@H](O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)[C@@H]([C@H](C3)O)O)C
InChI	1/C32H52O9/c1-15-7-10-32(39-13-15)16(2)24-23(41-32)12-20-18-6-5-17-11-21(33)26(36)28(31(17,4)19(18)8-9-30(20,24)3)40-29-27(37)25(35)22(34)14-38-29/h15-29,33-37H,5-14H2,1-4H3
InChI_3D	1S/C32H52O9/c1-15-7-10-32(39-13-15)16(2)24-23(41-32)12-20-18-6-5-17-11-21(33)26(36)28(31(17,4)19(18)8-9-30(20,24)3)40-29-27(37)25(35)22(34)14-38-29/h15-29,33-37H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32-/m1/s1
AuxInfo	1/0/N:29,30,31,32,1,2,4,3,5,6,8,7,9,10,16,17,11,12,13,14,19,20,18,15,22,21,23,24,25,26,27,28,36,37,39,38,40,33,34,41,35/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;;;s1s8;s2;s3s12;s7s12;;s4s9;s15;s7s15;s8;s10;s19;s20;s22;s21;s23;s5s14s15;s11s13s24;s6s17;s16;s17;s26;s27;s10s25;s9s28;s18s28;s19;s20;s21;s22;s23;s24s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s36;s37;s38;s39;s40;/rC:-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-.004,-1.0047,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-.8702,.5038,0;-8.6735,.8626,0;-6.9114,-4.2723,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-9.5447,1.364,0;-8.6467,-3.2544,0;-10.4086,.8602,0;-10.4101,-.1398,0;-7.7764,-2.7522,0;-9.5388,-.6412,0;-4.2692,-1.7735,0;-6.9055,-3.2632,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-3.4698,-2.3742,0;-7.7747,-3.7576,0;-8.6661,-.1425,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-10.6741,2.7007,0;-10.3712,-3.5523,0;-12.1319,.5555,0;-10.7516,-1.0797,0;-8.8979,-1.4088,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-5.456,-.869,0;-4.8135,-.8776,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-8.5041,1.333,0;-8.1806,.7784,0;-6.4769,-4.0248,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-9.2243,1.7478,0;-8.8168,-2.7842,0;-10.5807,1.3296,0;-10.9024,-.0528,0;-7.4532,-2.3707,0;-9.8604,-1.024,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-9.7515,-5.9877,0;-10.5047,3.1712,0;-10.6912,-3.1682,0;-12.4534,.9384,0;-11.244,-1.1667,0;
Duplicates	ChEBI9612
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9612.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9612.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9612.sdf