CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191876_s0_t1 (105598)

Formula C₁₂H₁₈O₃

MW 210.27

InChIKey OCAFGQQLLVCVHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.3698

PSA 53.6

MR 60.895

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.92338

PM7_Total_Energy_ev -2601.67396

PM7_Electronic_Energy_ev -15679.52008

PM7_Dipole_Debye 1.87833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.435

PM7_LUMO_Energy_ev 0.513

PM7_COSMO_Area_square_ang 263.78

PM7_COSMO_Volue_cubic_ang 279.92

PM7_Electron_Affinity_ev -0.513

PM7_Ionization_Energy_ev 8.435

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -3.961

PM7_Electronigativity_ev 3.961

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 1.7534109298167189

OPENEYE_Name 3-[(~{E})-oct-2-enyl]furan-2,5-diol

SMILES c1(cc(c(o1)O)CC=CCCCCC)O

Canonical_SMILES CCCCC/C=C/Cc1cc(oc1O)O

InChI 1/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,9,13-14H,2-5,8H2,1H3

InChI_3D 1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,9,13-14H,2-5,8H2,1H3/b7-6+

AuxInfo 1/0/N:7,10,12,11,9,4,3,8,5,6,1,2,13,14,15/rA:33nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;w3;d1;d2s5;;s3s6;s4;s7;s9;s10s11;s1;s2;s1s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:-.3065,.9518,0;1.3133,.9518,0;2.1751,-1.6195,0;1.7673,-2.5325,0;;1.0015,0,0;-3.206,-3.0491,0;1.5883,-.8097,0;.7726,-2.6358,0;-2.2113,-2.9458,0;-.222,-2.7392,0;-1.2167,-2.8425,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;2.6724,-1.5678,0;2.0607,-2.9374,0;-.2944,-.4041,0;-3.2576,-2.5518,0;-3.1543,-3.5465,0;-3.7033,-3.1008,0;1.1834,-1.1031,0;1.9932,-.5163,0;.721,-2.1385,0;.8243,-3.1332,0;-2.1596,-3.4431,0;-2.263,-2.4485,0;-.2737,-2.2418,0;-.1704,-3.2365,0;-1.165,-3.3398,0;-1.2683,-2.3452,0;-1.6291,.9257,0;2.3694,1.7484,0;

Duplicates ChEBI191876_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191876_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191876_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191876_s0_t1.sdf

Formula	C₁₂H₁₈O₃
MW	210.27
InChIKey	OCAFGQQLLVCVHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.3698
PSA	53.6
MR	60.895
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.92338
PM7_Total_Energy_ev	-2601.67396
PM7_Electronic_Energy_ev	-15679.52008
PM7_Dipole_Debye	1.87833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.435
PM7_LUMO_Energy_ev	0.513
PM7_COSMO_Area_square_ang	263.78
PM7_COSMO_Volue_cubic_ang	279.92
PM7_Electron_Affinity_ev	-0.513
PM7_Ionization_Energy_ev	8.435
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-3.961
PM7_Electronigativity_ev	3.961
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	1.7534109298167189
OPENEYE_Name	3-[(~{E})-oct-2-enyl]furan-2,5-diol
SMILES	c1(cc(c(o1)O)CC=CCCCCC)O
Canonical_SMILES	CCCCC/C=C/Cc1cc(oc1O)O
InChI	1/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,9,13-14H,2-5,8H2,1H3
InChI_3D	1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,9,13-14H,2-5,8H2,1H3/b7-6+
AuxInfo	1/0/N:7,10,12,11,9,4,3,8,5,6,1,2,13,14,15/rA:33nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;w3;d1;d2s5;;s3s6;s4;s7;s9;s10s11;s1;s2;s1s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:-.3065,.9518,0;1.3133,.9518,0;2.1751,-1.6195,0;1.7673,-2.5325,0;;1.0015,0,0;-3.206,-3.0491,0;1.5883,-.8097,0;.7726,-2.6358,0;-2.2113,-2.9458,0;-.222,-2.7392,0;-1.2167,-2.8425,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;2.6724,-1.5678,0;2.0607,-2.9374,0;-.2944,-.4041,0;-3.2576,-2.5518,0;-3.1543,-3.5465,0;-3.7033,-3.1008,0;1.1834,-1.1031,0;1.9932,-.5163,0;.721,-2.1385,0;.8243,-3.1332,0;-2.1596,-3.4431,0;-2.263,-2.4485,0;-.2737,-2.2418,0;-.1704,-3.2365,0;-1.165,-3.3398,0;-1.2683,-2.3452,0;-1.6291,.9257,0;2.3694,1.7484,0;
Duplicates	ChEBI191876_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191876_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191876_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191876_s0_t1.sdf