CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182385_s0 (97524)

Formula C₂₁H₃₄O₁₀

MW 446.49

InChIKey KNHGVVIGMKZOJB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.32

logP -1.7398

PSA 158.3

MR 105.22

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -389.78835

PM7_Total_Energy_ev -5989.71668

PM7_Electronic_Energy_ev -52609.95803

PM7_Dipole_Debye 5.18571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev 0.612

PM7_COSMO_Area_square_ang 444.11

PM7_COSMO_Volue_cubic_ang 525.49

PM7_Electron_Affinity_ev -0.612

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 10.088

PM7_Global_Hardness_ev 5.044

PM7_Global_Softness_ev 0.19825535289452814

PM7_Chemical_Potential_ev -4.432

PM7_Electronigativity_ev 4.432

PM7_Back_Donation_Energy_ev -1.261

PM7_Electrophilicity_ev 1.947127676447264

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{S})-2-[[(2~{S},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-[[(1~{S},5~{R})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]tetrahydropyran-3,4,5-triol

SMILES C1=C(C2CC(C1)C2(C)C)COC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O

Canonical_SMILES OC[C@]1(O)CO[C@@H]([C@H]1O)OC[C@@H]1O[C@H](OCC2=CC[C@@H]3C[C@H]2C3(C)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C21H34O10/c1-20(2)11-4-3-10(12(20)5-11)6-28-18-16(25)15(24)14(23)13(31-18)7-29-19-17(26)21(27,8-22)9-30-19/h3,11-19,22-27H,4-9H2,1-2H3

InChI_3D 1S/C21H34O10/c1-20(2)11-4-3-10(12(20)5-11)6-28-18-16(25)15(24)14(23)13(31-18)7-29-19-17(26)21(27,8-22)9-30-19/h3,11-19,22-27H,4-9H2,1-2H3/t11-,12-,13+,14+,15+,16+,17-,18+,19+,21+/m1/s1

AuxInfo 1/0/N:17,18,1,3,4,19,20,21,5,2,7,6,12,9,8,10,11,13,14,15,16,29,25,24,26,27,28,30,31,22,23/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2s4;s3s4;;s8;s8;;s9;s10;s11;s6s7;s5s11;s15;s15;s2;s12;s16;s5s14;s12s13;s8;s9;s10;s11;s16;s21;s13s19;s14s20;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;/rC:3.1523,5.1917,0;2.1639,5.0215,0;3.5032,6.1363,0;1.8619,6.7419,0;-3.7598,5.2987,0;1.5188,5.7965,0;2.8581,6.9114,0;;-.8675,.4975,0;.8675,.4975,0;-2.303,6.0117,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1639,5.0215,0;2.5114,5.9734,0;-3.2897,6.1831,0;4.234,5.6649,0;2.5107,4.2234,0;1.5589,3.3794,0;-1.4725,3.1448,0;-4.9129,6.8372,0;-3.0604,4.5776,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.1838,7.7576,0;-3.0157,7.1449,0;-5.8404,7.211,0;1.2132,2.441,0;-1.8182,4.0831,0;3.4717,4.807,0;3.8265,6.5178,0;3.9348,5.8839,0;1.3696,6.8295,0;1.8638,7.2419,0;-4.0807,4.9153,0;-4.1746,5.578,0;1.0262,5.7104,0;3.0314,7.3804,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.8033,6.0295,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.679,5.1434,0;4.3222,6.1571,0;4.1459,5.1727,0;4.7262,5.5768,0;3.0107,4.2232,0;2.0107,4.2236,0;2.5105,3.7234,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-5.0997,6.3735,0;-4.726,7.301,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.7347,7.9775,0;-3.3636,7.5039,0;-6.2341,6.9028,0;

Duplicates ChEBI182385_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182385_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182385_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182385_s0.sdf

Formula	C₂₁H₃₄O₁₀
MW	446.49
InChIKey	KNHGVVIGMKZOJB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.32
logP	-1.7398
PSA	158.3
MR	105.22
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-389.78835
PM7_Total_Energy_ev	-5989.71668
PM7_Electronic_Energy_ev	-52609.95803
PM7_Dipole_Debye	5.18571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	0.612
PM7_COSMO_Area_square_ang	444.11
PM7_COSMO_Volue_cubic_ang	525.49
PM7_Electron_Affinity_ev	-0.612
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	10.088
PM7_Global_Hardness_ev	5.044
PM7_Global_Softness_ev	0.19825535289452814
PM7_Chemical_Potential_ev	-4.432
PM7_Electronigativity_ev	4.432
PM7_Back_Donation_Energy_ev	-1.261
PM7_Electrophilicity_ev	1.947127676447264
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{S})-2-[[(2~{S},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-[[(1~{S},5~{R})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]tetrahydropyran-3,4,5-triol
SMILES	C1=C(C2CC(C1)C2(C)C)COC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
Canonical_SMILES	OC[C@]1(O)CO[C@@H]([C@H]1O)OC[C@@H]1O[C@H](OCC2=CC[C@@H]3C[C@H]2C3(C)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C21H34O10/c1-20(2)11-4-3-10(12(20)5-11)6-28-18-16(25)15(24)14(23)13(31-18)7-29-19-17(26)21(27,8-22)9-30-19/h3,11-19,22-27H,4-9H2,1-2H3
InChI_3D	1S/C21H34O10/c1-20(2)11-4-3-10(12(20)5-11)6-28-18-16(25)15(24)14(23)13(31-18)7-29-19-17(26)21(27,8-22)9-30-19/h3,11-19,22-27H,4-9H2,1-2H3/t11-,12-,13+,14+,15+,16+,17-,18+,19+,21+/m1/s1
AuxInfo	1/0/N:17,18,1,3,4,19,20,21,5,2,7,6,12,9,8,10,11,13,14,15,16,29,25,24,26,27,28,30,31,22,23/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2s4;s3s4;;s8;s8;;s9;s10;s11;s6s7;s5s11;s15;s15;s2;s12;s16;s5s14;s12s13;s8;s9;s10;s11;s16;s21;s13s19;s14s20;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;/rC:3.1523,5.1917,0;2.1639,5.0215,0;3.5032,6.1363,0;1.8619,6.7419,0;-3.7598,5.2987,0;1.5188,5.7965,0;2.8581,6.9114,0;;-.8675,.4975,0;.8675,.4975,0;-2.303,6.0117,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1639,5.0215,0;2.5114,5.9734,0;-3.2897,6.1831,0;4.234,5.6649,0;2.5107,4.2234,0;1.5589,3.3794,0;-1.4725,3.1448,0;-4.9129,6.8372,0;-3.0604,4.5776,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.1838,7.7576,0;-3.0157,7.1449,0;-5.8404,7.211,0;1.2132,2.441,0;-1.8182,4.0831,0;3.4717,4.807,0;3.8265,6.5178,0;3.9348,5.8839,0;1.3696,6.8295,0;1.8638,7.2419,0;-4.0807,4.9153,0;-4.1746,5.578,0;1.0262,5.7104,0;3.0314,7.3804,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.8033,6.0295,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.679,5.1434,0;4.3222,6.1571,0;4.1459,5.1727,0;4.7262,5.5768,0;3.0107,4.2232,0;2.0107,4.2236,0;2.5105,3.7234,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-5.0997,6.3735,0;-4.726,7.301,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.7347,7.9775,0;-3.3636,7.5039,0;-6.2341,6.9028,0;
Duplicates	ChEBI182385_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182385_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182385_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182385_s0.sdf