CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8227 (3678)

Formula C₁₅H₁₄O₂

MW 226.27

InChIKey JVIXPWIEOVZVJC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 3.5712

PSA 29.46

MR 70.327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.17473

PM7_Total_Energy_ev -2621.02599

PM7_Electronic_Energy_ev -15820.21362

PM7_Dipole_Debye 0.52636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 272.23

PM7_COSMO_Volue_cubic_ang 284.51

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 8.476

PM7_Global_Hardness_ev 4.238

PM7_Global_Softness_ev 0.23596035865974516

PM7_Chemical_Potential_ev -4.793

PM7_Electronigativity_ev 4.793

PM7_Back_Donation_Energy_ev -1.0595

PM7_Electrophilicity_ev 2.710340844738084

OPENEYE_Name 3-methoxy-5-[(~{E})-styryl]phenol

SMILES c1ccc(cc1)C=Cc2cc(cc(c2)OC)O

Canonical_SMILES COc1cc(/C=C/c2ccccc2)cc(c1)O

InChI 1/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3

InChI_3D 1S/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3/b8-7+

AuxInfo 1/0/N:15,1,2,3,4,5,13,14,6,7,8,9,10,11,12,16,17/E:(3,4)(5,6)/rA:31nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s9;s10w13;;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,5.0117,0;-1.7358,5.0143,0;-.8661,6.5156,0;0,2.0104,0;-.866,4.5104,0;.0037,6.0117,0;-1.7403,6.0194,0;0,3.0104,0;-.866,3.5104,0;-3.4723,6.0219,0;.8711,6.5092,0;-2.6056,6.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,4.761,0;-2.1685,4.7636,0;-.8639,7.0156,0;.433,3.2604,0;-1.299,3.2604,0;-3.223,5.5885,0;-3.7217,6.4553,0;-3.9057,5.7725,0;.8726,7.0092,0;

Duplicates ChEBI8227;ChEBI109537

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8227.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8227.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8227.sdf

Formula	C₁₅H₁₄O₂
MW	226.27
InChIKey	JVIXPWIEOVZVJC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	3.5712
PSA	29.46
MR	70.327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.17473
PM7_Total_Energy_ev	-2621.02599
PM7_Electronic_Energy_ev	-15820.21362
PM7_Dipole_Debye	0.52636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	272.23
PM7_COSMO_Volue_cubic_ang	284.51
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	8.476
PM7_Global_Hardness_ev	4.238
PM7_Global_Softness_ev	0.23596035865974516
PM7_Chemical_Potential_ev	-4.793
PM7_Electronigativity_ev	4.793
PM7_Back_Donation_Energy_ev	-1.0595
PM7_Electrophilicity_ev	2.710340844738084
OPENEYE_Name	3-methoxy-5-[(~{E})-styryl]phenol
SMILES	c1ccc(cc1)C=Cc2cc(cc(c2)OC)O
Canonical_SMILES	COc1cc(/C=C/c2ccccc2)cc(c1)O
InChI	1/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3
InChI_3D	1S/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3/b8-7+
AuxInfo	1/0/N:15,1,2,3,4,5,13,14,6,7,8,9,10,11,12,16,17/E:(3,4)(5,6)/rA:31nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s9;s10w13;;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,5.0117,0;-1.7358,5.0143,0;-.8661,6.5156,0;0,2.0104,0;-.866,4.5104,0;.0037,6.0117,0;-1.7403,6.0194,0;0,3.0104,0;-.866,3.5104,0;-3.4723,6.0219,0;.8711,6.5092,0;-2.6056,6.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,4.761,0;-2.1685,4.7636,0;-.8639,7.0156,0;.433,3.2604,0;-1.299,3.2604,0;-3.223,5.5885,0;-3.7217,6.4553,0;-3.9057,5.7725,0;.8726,7.0092,0;
Duplicates	ChEBI8227;ChEBI109537
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8227.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8227.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8227.sdf