CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195616 (2538353)

Formula C₉H₁₈O₃

MW 174.24

InChIKey RMJZQUJXDRFLBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 0.3028

PSA 60.69

MR 48.3884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.88705

PM7_Total_Energy_ev -2234.51813

PM7_Electronic_Energy_ev -12907.33087

PM7_Dipole_Debye 3.49298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.757

PM7_LUMO_Energy_ev 1.054

PM7_COSMO_Area_square_ang 221.8

PM7_COSMO_Volue_cubic_ang 236.59

PM7_Electron_Affinity_ev -1.054

PM7_Ionization_Energy_ev 9.757

PM7_Energy_Gap_ev 10.811

PM7_Global_Hardness_ev 5.4055

PM7_Global_Softness_ev 0.18499676255665526

PM7_Chemical_Potential_ev -4.3515

PM7_Electronigativity_ev 4.3515

PM7_Back_Donation_Energy_ev -1.351375

PM7_Electrophilicity_ev 1.7515079317361946

OPENEYE_Name (2~{R},3~{S},4~{S})-2-[(~{E})-but-2-enyl]pentane-1,3,4-triol

SMILES C(=CCC(CO)C(C(C)O)O)C

Canonical_SMILES C/C=C/C[C@@H]([C@@H]([C@@H](O)C)O)CO

InChI 1/C9H18O3/c1-3-4-5-8(6-10)9(12)7(2)11/h3-4,7-12H,5-6H2,1-2H3

InChI_3D 1S/C9H18O3/c1-3-4-5-8(6-10)9(12)7(2)11/h3-4,7-12H,5-6H2,1-2H3/b4-3+/t7-,8+,9+/m0/s1

AuxInfo 1/0/N:3,4,1,2,5,6,8,7,9,10,11,12/rA:30cCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;;s5s6;s4;s7s8;s6;s8;s9;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;-2.5,-3.866,0;-1.5,-.866,0;-2.5,.134,0;-2.5,-.866,0;-2.5,-2.866,0;-2.5,-1.866,0;-2.5,1.134,0;-1.5,-2.866,0;-3.5,-1.866,0;.5,0,0;-.25,-1.299,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-3,-3.866,0;-2,-3.866,0;-2.5,-4.366,0;-1.5,-.366,0;-1.5,-1.366,0;-2,.134,0;-3,.134,0;-3,-.866,0;-3,-2.866,0;-2,-1.866,0;-2.067,1.384,0;-1.25,-3.299,0;-3.75,-1.433,0;

Duplicates CHEMBL5195616

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195616.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195616.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195616.sdf

Formula	C₉H₁₈O₃
MW	174.24
InChIKey	RMJZQUJXDRFLBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	0.3028
PSA	60.69
MR	48.3884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.88705
PM7_Total_Energy_ev	-2234.51813
PM7_Electronic_Energy_ev	-12907.33087
PM7_Dipole_Debye	3.49298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.757
PM7_LUMO_Energy_ev	1.054
PM7_COSMO_Area_square_ang	221.8
PM7_COSMO_Volue_cubic_ang	236.59
PM7_Electron_Affinity_ev	-1.054
PM7_Ionization_Energy_ev	9.757
PM7_Energy_Gap_ev	10.811
PM7_Global_Hardness_ev	5.4055
PM7_Global_Softness_ev	0.18499676255665526
PM7_Chemical_Potential_ev	-4.3515
PM7_Electronigativity_ev	4.3515
PM7_Back_Donation_Energy_ev	-1.351375
PM7_Electrophilicity_ev	1.7515079317361946
OPENEYE_Name	(2~{R},3~{S},4~{S})-2-[(~{E})-but-2-enyl]pentane-1,3,4-triol
SMILES	C(=CCC(CO)C(C(C)O)O)C
Canonical_SMILES	C/C=C/C[C@@H]([C@@H]([C@@H](O)C)O)CO
InChI	1/C9H18O3/c1-3-4-5-8(6-10)9(12)7(2)11/h3-4,7-12H,5-6H2,1-2H3
InChI_3D	1S/C9H18O3/c1-3-4-5-8(6-10)9(12)7(2)11/h3-4,7-12H,5-6H2,1-2H3/b4-3+/t7-,8+,9+/m0/s1
AuxInfo	1/0/N:3,4,1,2,5,6,8,7,9,10,11,12/rA:30cCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;;s5s6;s4;s7s8;s6;s8;s9;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;-2.5,-3.866,0;-1.5,-.866,0;-2.5,.134,0;-2.5,-.866,0;-2.5,-2.866,0;-2.5,-1.866,0;-2.5,1.134,0;-1.5,-2.866,0;-3.5,-1.866,0;.5,0,0;-.25,-1.299,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-3,-3.866,0;-2,-3.866,0;-2.5,-4.366,0;-1.5,-.366,0;-1.5,-1.366,0;-2,.134,0;-3,.134,0;-3,-.866,0;-3,-2.866,0;-2,-1.866,0;-2.067,1.384,0;-1.25,-3.299,0;-3.75,-1.433,0;
Duplicates	CHEMBL5195616
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195616.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195616.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195616.sdf