CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181987 (97304)

Formula C₁₅H₂₀O₇

MW 312.32

InChIKey CNNXMGXBAZQZDE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP -0.7781

PSA 119.61

MR 76.9082

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.7841

PM7_Total_Energy_ev -4178.53612

PM7_Electronic_Energy_ev -28120.66067

PM7_Dipole_Debye 1.9619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev -0.286

PM7_COSMO_Area_square_ang 334.38

PM7_COSMO_Volue_cubic_ang 363.79

PM7_Electron_Affinity_ev 0.286

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 8.737

PM7_Global_Hardness_ev 4.3685

PM7_Global_Softness_ev 0.22891152569531875

PM7_Chemical_Potential_ev -4.6545

PM7_Electronigativity_ev 4.6545

PM7_Back_Donation_Energy_ev -1.092125

PM7_Electrophilicity_ev 2.479612023577887

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(~{E})-3-(4-hydroxyphenyl)allyloxy]tetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1C=CCOC2C(C(C(C(O2)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C15H20O7/c16-8-11-12(18)13(19)14(20)15(22-11)21-7-1-2-9-3-5-10(17)6-4-9/h1-6,11-20H,7-8H2

InChI_3D 1S/C15H20O7/c16-8-11-12(18)13(19)14(20)15(22-11)21-7-1-2-9-3-5-10(17)6-4-9/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1

AuxInfo 1/0/N:8,7,1,2,3,4,14,15,5,6,12,10,9,11,13,21,17,19,18,20,22,16/E:(3,4)(5,6)/rA:42cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;;s9;s9;s10;s11;s8;s12;s12s13;s6;s9;s10;s11;s15;s13s14;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:.9686,6.7914,0;2.5966,6.1915,0;1.3161,7.7346,0;2.9441,7.1348,0;1.6106,6.0246,0;2.3056,7.9111,0;1.2649,5.0863,0;1.9046,4.3177,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;0,2.0104,0;2.6513,8.8494,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;.476,6.7058,0;2.9159,5.8068,0;.9951,8.1179,0;3.4371,7.2182,0;.7721,5.0014,0;2.3974,4.4026,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.3314,9.2337,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI181987

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181987.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181987.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181987.sdf

Formula	C₁₅H₂₀O₇
MW	312.32
InChIKey	CNNXMGXBAZQZDE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	-0.7781
PSA	119.61
MR	76.9082
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.7841
PM7_Total_Energy_ev	-4178.53612
PM7_Electronic_Energy_ev	-28120.66067
PM7_Dipole_Debye	1.9619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	-0.286
PM7_COSMO_Area_square_ang	334.38
PM7_COSMO_Volue_cubic_ang	363.79
PM7_Electron_Affinity_ev	0.286
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	8.737
PM7_Global_Hardness_ev	4.3685
PM7_Global_Softness_ev	0.22891152569531875
PM7_Chemical_Potential_ev	-4.6545
PM7_Electronigativity_ev	4.6545
PM7_Back_Donation_Energy_ev	-1.092125
PM7_Electrophilicity_ev	2.479612023577887
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(~{E})-3-(4-hydroxyphenyl)allyloxy]tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1C=CCOC2C(C(C(C(O2)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H20O7/c16-8-11-12(18)13(19)14(20)15(22-11)21-7-1-2-9-3-5-10(17)6-4-9/h1-6,11-20H,7-8H2
InChI_3D	1S/C15H20O7/c16-8-11-12(18)13(19)14(20)15(22-11)21-7-1-2-9-3-5-10(17)6-4-9/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1
AuxInfo	1/0/N:8,7,1,2,3,4,14,15,5,6,12,10,9,11,13,21,17,19,18,20,22,16/E:(3,4)(5,6)/rA:42cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;;s9;s9;s10;s11;s8;s12;s12s13;s6;s9;s10;s11;s15;s13s14;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:.9686,6.7914,0;2.5966,6.1915,0;1.3161,7.7346,0;2.9441,7.1348,0;1.6106,6.0246,0;2.3056,7.9111,0;1.2649,5.0863,0;1.9046,4.3177,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;0,2.0104,0;2.6513,8.8494,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;.476,6.7058,0;2.9159,5.8068,0;.9951,8.1179,0;3.4371,7.2182,0;.7721,5.0014,0;2.3974,4.4026,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.3314,9.2337,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI181987
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181987.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181987.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181987.sdf