CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182130_s0 (97383)

Formula C₂₈H₄₆O₉

MW 526.67

InChIKey ARNXUXYPWUWNPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 12

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 1

XLogP3 0

XLogP 2.05

logP 1.6745

PSA 145.91

MR 136.264

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -422.48669

PM7_Total_Energy_ev -6718.89181

PM7_Electronic_Energy_ev -71141.42019

PM7_Dipole_Debye 3.75724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev 0.953

PM7_COSMO_Area_square_ang 498.85

PM7_COSMO_Volue_cubic_ang 651.19

PM7_Electron_Affinity_ev -0.953

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 10.388

PM7_Global_Hardness_ev 5.194

PM7_Global_Softness_ev 0.19252984212552945

PM7_Chemical_Potential_ev -4.241

PM7_Electronigativity_ev 4.241

PM7_Back_Donation_Energy_ev -1.2985

PM7_Electrophilicity_ev 1.7314286676934925

OPENEYE_Name [(1~{R})-1-[(2~{S},4~{a}~{R},4~{b}~{R},7~{R},8~{a}~{S})-7-hydroxy-2,4~{b},8,8-tetramethyl-4,4~{a},5,6,7,8~{a},9,10-octahydro-3~{H}-phenanthren-2-yl]-2-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl] acetate

SMILES C1=C2CCC3C(C2CCC1(C)C(COC4C(C(C(C(O4)CO)O)O)O)OC(=O)C)(CCC(C3(C)C)O)C

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

InChI 1/C28H46O9/c1-15(30)36-21(14-35-25-24(34)23(33)22(32)18(13-29)37-25)27(4)10-8-17-16(12-27)6-7-19-26(2,3)20(31)9-11-28(17,19)5/h12,17-25,29,31-34H,6-11,13-14H2,1-5H3

InChI_3D 1S/C28H46O9/c1-15(30)36-21(14-35-25-24(34)23(33)22(32)18(13-29)37-25)27(4)10-8-17-16(12-27)6-7-19-26(2,3)20(31)9-11-28(17,19)5/h12,17-25,29,31-34H,6-11,13-14H2,1-5H3/t17-,18+,19-,20-,21+,22+,23+,24+,25+,27+,28-/m1/s1

AuxInfo 1/0/N:21,24,25,22,23,4,5,6,7,8,9,1,26,27,3,2,10,16,11,12,28,14,13,15,17,20,18,19,35,29,31,33,32,34,37,36,30/E:(2,3)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s4;;;s6;s7;s2s6;s5;s7;;s13;s13;s14;s15;s1s8;s9s10s11;s11s12;s3;s18;s19;s20;s20;s16;;s18s27;d3;s16s17;s12;s13;s14;s15;s26;s3s28;s17s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s31;s32;s33;s34;s35;/rC:1.7802,6.843,0;1.44,7.7833,0;3.272,3.6903,0;.4444,7.961,0;.097,8.9077,0;3.0761,8.3811,0;2.051,11.2293,0;3.4169,7.4327,0;2.3951,10.278,0;2.0881,8.5524,0;.7514,9.6813,0;1.0538,11.4043,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7689,6.6636,0;1.7485,9.5063,0;.4008,10.628,0;4.2104,3.3446,0;4.2819,5.7841,0;1.1033,8.7422,0;-1.1118,9.7479,0;-.7255,11.9673,0;-1.4725,3.1448,0;1.8182,4.0831,0;2.1639,5.0215,0;2.5035,3.0505,0;0,2.0104,0;1.6521,13.0489,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;3.1023,4.6758,0;1.4725,3.1448,0;1.4574,6.461,0;.4442,7.461,0;-.0479,7.8736,0;-.3359,8.6575,0;-.2237,9.2913,0;3.0759,8.8811,0;3.5687,8.467,0;2.051,11.7293,0;2.5435,11.3156,0;3.8507,7.6813,0;3.7372,7.0489,0;2.8283,10.5275,0;2.7164,9.8949,0;2.2592,8.0827,0;1.0716,10.0653,0;.6209,11.6546,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.0375,2.8754,0;4.3832,3.8137,0;4.6796,3.1717,0;4.5332,6.2164,0;4.0306,5.3519,0;4.7142,5.5329,0;.7213,9.0648,0;1.4853,8.4196,0;.7807,8.3602,0;-.8603,9.3157,0;-1.3632,10.1801,0;-1.544,9.4965,0;-1.1082,11.6455,0;-.3428,12.2891,0;-1.0473,12.35,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.2874,3.9103,0;1.349,4.256,0;1.6948,5.1943,0;1.3306,13.4319,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI182130_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182130_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182130_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182130_s0.sdf

Formula	C₂₈H₄₆O₉
MW	526.67
InChIKey	ARNXUXYPWUWNPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	12
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	1
XLogP3	0
XLogP	2.05
logP	1.6745
PSA	145.91
MR	136.264
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-422.48669
PM7_Total_Energy_ev	-6718.89181
PM7_Electronic_Energy_ev	-71141.42019
PM7_Dipole_Debye	3.75724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	0.953
PM7_COSMO_Area_square_ang	498.85
PM7_COSMO_Volue_cubic_ang	651.19
PM7_Electron_Affinity_ev	-0.953
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	10.388
PM7_Global_Hardness_ev	5.194
PM7_Global_Softness_ev	0.19252984212552945
PM7_Chemical_Potential_ev	-4.241
PM7_Electronigativity_ev	4.241
PM7_Back_Donation_Energy_ev	-1.2985
PM7_Electrophilicity_ev	1.7314286676934925
OPENEYE_Name	[(1~{R})-1-[(2~{S},4~{a}~{R},4~{b}~{R},7~{R},8~{a}~{S})-7-hydroxy-2,4~{b},8,8-tetramethyl-4,4~{a},5,6,7,8~{a},9,10-octahydro-3~{H}-phenanthren-2-yl]-2-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl] acetate
SMILES	C1=C2CCC3C(C2CCC1(C)C(COC4C(C(C(C(O4)CO)O)O)O)OC(=O)C)(CCC(C3(C)C)O)C
Canonical_SMILES	OC[C@@H]1O[C@H](OC[C@@H]([C@@]2(C)CC[C@@H]3C(=C2)CC[C@H]2[C@]3(C)CC[C@H](C2(C)C)O)OC(=O)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C28H46O9/c1-15(30)36-21(14-35-25-24(34)23(33)22(32)18(13-29)37-25)27(4)10-8-17-16(12-27)6-7-19-26(2,3)20(31)9-11-28(17,19)5/h12,17-25,29,31-34H,6-11,13-14H2,1-5H3
InChI_3D	1S/C28H46O9/c1-15(30)36-21(14-35-25-24(34)23(33)22(32)18(13-29)37-25)27(4)10-8-17-16(12-27)6-7-19-26(2,3)20(31)9-11-28(17,19)5/h12,17-25,29,31-34H,6-11,13-14H2,1-5H3/t17-,18+,19-,20-,21+,22+,23+,24+,25+,27+,28-/m1/s1
AuxInfo	1/0/N:21,24,25,22,23,4,5,6,7,8,9,1,26,27,3,2,10,16,11,12,28,14,13,15,17,20,18,19,35,29,31,33,32,34,37,36,30/E:(2,3)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s4;;;s6;s7;s2s6;s5;s7;;s13;s13;s14;s15;s1s8;s9s10s11;s11s12;s3;s18;s19;s20;s20;s16;;s18s27;d3;s16s17;s12;s13;s14;s15;s26;s3s28;s17s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s31;s32;s33;s34;s35;/rC:1.7802,6.843,0;1.44,7.7833,0;3.272,3.6903,0;.4444,7.961,0;.097,8.9077,0;3.0761,8.3811,0;2.051,11.2293,0;3.4169,7.4327,0;2.3951,10.278,0;2.0881,8.5524,0;.7514,9.6813,0;1.0538,11.4043,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7689,6.6636,0;1.7485,9.5063,0;.4008,10.628,0;4.2104,3.3446,0;4.2819,5.7841,0;1.1033,8.7422,0;-1.1118,9.7479,0;-.7255,11.9673,0;-1.4725,3.1448,0;1.8182,4.0831,0;2.1639,5.0215,0;2.5035,3.0505,0;0,2.0104,0;1.6521,13.0489,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;3.1023,4.6758,0;1.4725,3.1448,0;1.4574,6.461,0;.4442,7.461,0;-.0479,7.8736,0;-.3359,8.6575,0;-.2237,9.2913,0;3.0759,8.8811,0;3.5687,8.467,0;2.051,11.7293,0;2.5435,11.3156,0;3.8507,7.6813,0;3.7372,7.0489,0;2.8283,10.5275,0;2.7164,9.8949,0;2.2592,8.0827,0;1.0716,10.0653,0;.6209,11.6546,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.0375,2.8754,0;4.3832,3.8137,0;4.6796,3.1717,0;4.5332,6.2164,0;4.0306,5.3519,0;4.7142,5.5329,0;.7213,9.0648,0;1.4853,8.4196,0;.7807,8.3602,0;-.8603,9.3157,0;-1.3632,10.1801,0;-1.544,9.4965,0;-1.1082,11.6455,0;-.3428,12.2891,0;-1.0473,12.35,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.2874,3.9103,0;1.349,4.256,0;1.6948,5.1943,0;1.3306,13.4319,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI182130_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182130_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182130_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182130_s0.sdf