CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181888_s0 (97259)

Formula C₁₉H₃₄O₇

MW 374.47

InChIKey QOLJILMTPKQQQA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 0.469

PSA 119.61

MR 96.464

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.08199

PM7_Total_Energy_ev -4860.63821

PM7_Electronic_Energy_ev -41370.53422

PM7_Dipole_Debye 1.75763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev 1.179

PM7_COSMO_Area_square_ang 392.45

PM7_COSMO_Volue_cubic_ang 476.46

PM7_Electron_Affinity_ev -1.179

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 10.277

PM7_Global_Hardness_ev 5.1385

PM7_Global_Softness_ev 0.19460932178651358

PM7_Chemical_Potential_ev -3.9595

PM7_Electronigativity_ev 3.9595

PM7_Back_Donation_Energy_ev -1.284625

PM7_Electrophilicity_ev 1.5255074681327236

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1~{R})-3-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-1-methyl-propoxy]tetrahydropyran-3,4,5-triol

SMILES C1(=C(C(CC(C1)O)(C)C)CCC(C)OC2C(C(C(C(O2)CO)O)O)O)C

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H](CCC2=C(C)C[C@H](CC2(C)C)O)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C19H34O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3

InChI_3D 1S/C19H34O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12-,14+,15+,16+,17+,18+/m1/s1

AuxInfo 1/0/N:12,15,13,14,18,16,3,4,17,1,19,5,2,9,7,6,8,10,11,25,21,23,22,24,26,20/E:(3,4)/rA:60cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3s4;;s6;s6;s7;s8;s2s4;s1;s11;s11;;s2;s9;s16;s15s18;s9s10;s5;s6;s7;s8;s17;s10s19;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;s24;s25;/rC:5.2489,1.0977,0;5.0777,2.083,0;6.1858,.7479,0;6.7959,2.3816,0;6.9593,1.3899,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.8512,2.7249,0;4.4794,.459,0;5.0874,3.3703,0;6.7284,4.2392,0;.6206,3.7251,0;3.4356,2.688,0;-1.4725,3.1448,0;2.4973,3.0337,0;1.5589,3.3794,0;0,2.0104,0;8.6092,1.973,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;6.5667,.4241,0;5.9326,.3167,0;6.8844,2.8737,0;7.2959,2.378,0;7.2061,.955,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.1601,.8438,0;4.0947,.1397,0;4.7987,.0743,0;4.7647,2.9884,0;4.7054,3.693,0;5.4101,3.7523,0;6.2957,4.4898,0;7.161,3.9886,0;6.979,4.6719,0;.7934,4.1943,0;.4477,3.2559,0;.1514,3.898,0;3.2628,2.2188,0;3.6085,3.1571,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.6701,3.5028,0;2.3244,2.5645,0;1.7318,3.8486,0;8.9892,1.6481,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI181888_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181888_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181888_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181888_s0.sdf

Formula	C₁₉H₃₄O₇
MW	374.47
InChIKey	QOLJILMTPKQQQA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	0.469
PSA	119.61
MR	96.464
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.08199
PM7_Total_Energy_ev	-4860.63821
PM7_Electronic_Energy_ev	-41370.53422
PM7_Dipole_Debye	1.75763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	1.179
PM7_COSMO_Area_square_ang	392.45
PM7_COSMO_Volue_cubic_ang	476.46
PM7_Electron_Affinity_ev	-1.179
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	10.277
PM7_Global_Hardness_ev	5.1385
PM7_Global_Softness_ev	0.19460932178651358
PM7_Chemical_Potential_ev	-3.9595
PM7_Electronigativity_ev	3.9595
PM7_Back_Donation_Energy_ev	-1.284625
PM7_Electrophilicity_ev	1.5255074681327236
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1~{R})-3-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-1-methyl-propoxy]tetrahydropyran-3,4,5-triol
SMILES	C1(=C(C(CC(C1)O)(C)C)CCC(C)OC2C(C(C(C(O2)CO)O)O)O)C
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H](CCC2=C(C)C[C@H](CC2(C)C)O)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C19H34O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3
InChI_3D	1S/C19H34O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12-,14+,15+,16+,17+,18+/m1/s1
AuxInfo	1/0/N:12,15,13,14,18,16,3,4,17,1,19,5,2,9,7,6,8,10,11,25,21,23,22,24,26,20/E:(3,4)/rA:60cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3s4;;s6;s6;s7;s8;s2s4;s1;s11;s11;;s2;s9;s16;s15s18;s9s10;s5;s6;s7;s8;s17;s10s19;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;s24;s25;/rC:5.2489,1.0977,0;5.0777,2.083,0;6.1858,.7479,0;6.7959,2.3816,0;6.9593,1.3899,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.8512,2.7249,0;4.4794,.459,0;5.0874,3.3703,0;6.7284,4.2392,0;.6206,3.7251,0;3.4356,2.688,0;-1.4725,3.1448,0;2.4973,3.0337,0;1.5589,3.3794,0;0,2.0104,0;8.6092,1.973,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;6.5667,.4241,0;5.9326,.3167,0;6.8844,2.8737,0;7.2959,2.378,0;7.2061,.955,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.1601,.8438,0;4.0947,.1397,0;4.7987,.0743,0;4.7647,2.9884,0;4.7054,3.693,0;5.4101,3.7523,0;6.2957,4.4898,0;7.161,3.9886,0;6.979,4.6719,0;.7934,4.1943,0;.4477,3.2559,0;.1514,3.898,0;3.2628,2.2188,0;3.6085,3.1571,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.6701,3.5028,0;2.3244,2.5645,0;1.7318,3.8486,0;8.9892,1.6481,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI181888_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181888_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181888_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181888_s0.sdf