CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2513 (631)

Formula C₃₃H₅₂O₉

MW 592.77

InChIKey NVCUAFIUMZCPGV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 100

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 17

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.41

logP 2.797

PSA 134.91

MR 154.652

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -433.35604

PM7_Total_Energy_ev -7414.79993

PM7_Electronic_Energy_ev -80814.74623

PM7_Dipole_Debye 2.39754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev 0.873

PM7_COSMO_Area_square_ang 561.66

PM7_COSMO_Volue_cubic_ang 727.26

PM7_Electron_Affinity_ev -0.873

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 10.545

PM7_Global_Hardness_ev 5.2725

PM7_Global_Softness_ev 0.1896633475580844

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -1.318125

PM7_Electrophilicity_ev 1.8355239687055476

OPENEYE_Name (1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{S})-5',7,9,13-tetramethyl-16-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-10-one

SMILES C1(=O)CC2C(CCC3C2(CCC(C3)OC4C(C(C(C(O4)CO)O)O)O)C)C5C1(C6C(C7(CCC(CO7)C)OC6C5)C)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3

InChI_3D 1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24-,26+,27+,28+,29-,30-,31+,32-,33-/m1/s1

AuxInfo 1/0/N:29,30,32,31,3,4,5,6,7,8,10,9,2,33,11,17,18,13,20,14,12,15,19,24,1,16,22,21,23,25,27,26,28,41,34,39,38,40,35,42,37,36/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s6;s5;;;;s2;s3s10;s4s12;s9s14;;s5s11;s16;s9s16;s6s10;;s21;s21;s22;s23;s1s15s16;s7s12s13;s8s18;s17;s18;s26;s27;s24;d1;s11s28;s19s28;s24s25;s21;s22;s23;s33;s20s25;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s33;s33;s38;s39;s40;s41;/rC:-5.1399,-1.2564,0;-6.0259,-1.751,0;-6.0452,-4.7792,0;-5.1676,-4.2826,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-.8702,.5038,0;-6.0335,-2.761,0;-6.9114,-4.2723,0;-5.1627,-3.278,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-10.4748,-8.343,0;-11.3417,-7.8445,0;-9.6067,-7.8465,0;-11.3405,-6.8393,0;-9.6055,-6.8413,0;-4.2692,-1.7735,0;-6.9055,-3.2632,0;-1.7408,-1,0;.602,1.6432,0;-3.5491,-.1556,0;-5.7739,-.8799,0;-6.0412,-3.7662,0;-11.9436,-5.1965,0;-5.1265,-.2565,0;-1.7445,.0029,0;-1.76,-2.013,0;-10.4724,-6.3326,0;-9.3527,-9.686,0;-11.9389,-9.4894,0;-7.8826,-7.5463,0;-12.2882,-4.2578,0;-9.2587,-5.9034,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-.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;-6.4654,-2.5091,0;-7.3426,-4.0192,0;-5.1569,-2.778,0;-4.2399,-3.2821,0;-2.8029,-1.4869,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-10.7962,-8.726,0;-11.8341,-7.7576,0;-9.4371,-8.3169,0;-11.8328,-6.9265,0;-9.1134,-6.9297,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-3.8074,-.5837,0;-3.2907,.2725,0;-3.9772,.1027,0;-6.0292,-1.3098,0;-5.5185,-.45,0;-6.2038,-.6246,0;-5.7897,-3.3341,0;-6.2927,-4.1983,0;-5.6091,-4.0177,0;-12.413,-5.3688,0;-11.4742,-5.0242,0;-9.5248,-10.1555,0;-12.4313,-9.5766,0;-7.562,-7.93,0;-12.7809,-4.1723,0;

Duplicates ChEBI2513

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2513.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2513.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2513.sdf

Formula	C₃₃H₅₂O₉
MW	592.77
InChIKey	NVCUAFIUMZCPGV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	100
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	17
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.41
logP	2.797
PSA	134.91
MR	154.652
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-433.35604
PM7_Total_Energy_ev	-7414.79993
PM7_Electronic_Energy_ev	-80814.74623
PM7_Dipole_Debye	2.39754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	0.873
PM7_COSMO_Area_square_ang	561.66
PM7_COSMO_Volue_cubic_ang	727.26
PM7_Electron_Affinity_ev	-0.873
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	10.545
PM7_Global_Hardness_ev	5.2725
PM7_Global_Softness_ev	0.1896633475580844
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-1.318125
PM7_Electrophilicity_ev	1.8355239687055476
OPENEYE_Name	(1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{S})-5',7,9,13-tetramethyl-16-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-10-one
SMILES	C1(=O)CC2C(CCC3C2(CCC(C3)OC4C(C(C(C(O4)CO)O)O)O)C)C5C1(C6C(C7(CCC(CO7)C)OC6C5)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3
InChI_3D	1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24-,26+,27+,28+,29-,30-,31+,32-,33-/m1/s1
AuxInfo	1/0/N:29,30,32,31,3,4,5,6,7,8,10,9,2,33,11,17,18,13,20,14,12,15,19,24,1,16,22,21,23,25,27,26,28,41,34,39,38,40,35,42,37,36/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s6;s5;;;;s2;s3s10;s4s12;s9s14;;s5s11;s16;s9s16;s6s10;;s21;s21;s22;s23;s1s15s16;s7s12s13;s8s18;s17;s18;s26;s27;s24;d1;s11s28;s19s28;s24s25;s21;s22;s23;s33;s20s25;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s33;s33;s38;s39;s40;s41;/rC:-5.1399,-1.2564,0;-6.0259,-1.751,0;-6.0452,-4.7792,0;-5.1676,-4.2826,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-.8702,.5038,0;-6.0335,-2.761,0;-6.9114,-4.2723,0;-5.1627,-3.278,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-10.4748,-8.343,0;-11.3417,-7.8445,0;-9.6067,-7.8465,0;-11.3405,-6.8393,0;-9.6055,-6.8413,0;-4.2692,-1.7735,0;-6.9055,-3.2632,0;-1.7408,-1,0;.602,1.6432,0;-3.5491,-.1556,0;-5.7739,-.8799,0;-6.0412,-3.7662,0;-11.9436,-5.1965,0;-5.1265,-.2565,0;-1.7445,.0029,0;-1.76,-2.013,0;-10.4724,-6.3326,0;-9.3527,-9.686,0;-11.9389,-9.4894,0;-7.8826,-7.5463,0;-12.2882,-4.2578,0;-9.2587,-5.9034,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-.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;-6.4654,-2.5091,0;-7.3426,-4.0192,0;-5.1569,-2.778,0;-4.2399,-3.2821,0;-2.8029,-1.4869,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-10.7962,-8.726,0;-11.8341,-7.7576,0;-9.4371,-8.3169,0;-11.8328,-6.9265,0;-9.1134,-6.9297,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-3.8074,-.5837,0;-3.2907,.2725,0;-3.9772,.1027,0;-6.0292,-1.3098,0;-5.5185,-.45,0;-6.2038,-.6246,0;-5.7897,-3.3341,0;-6.2927,-4.1983,0;-5.6091,-4.0177,0;-12.413,-5.3688,0;-11.4742,-5.0242,0;-9.5248,-10.1555,0;-12.4313,-9.5766,0;-7.562,-7.93,0;-12.7809,-4.1723,0;
Duplicates	ChEBI2513
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2513.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2513.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2513.sdf