CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35094 (11483)

Formula C₁₅H₁₄O

MW 210.27

InChIKey XWYXLYCDZKRCAD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 3.8656

PSA 9.23

MR 68.304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.48516

PM7_Total_Energy_ev -2325.55088

PM7_Electronic_Energy_ev -13935.642

PM7_Dipole_Debye 1.57067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 262.92

PM7_COSMO_Volue_cubic_ang 270.87

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -4.492

PM7_Electronigativity_ev 4.492

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 2.4351996138064202

OPENEYE_Name 1-methoxy-4-[(~{E})-styryl]benzene

SMILES c1ccc(cc1)C=Cc2ccc(cc2)OC

Canonical_SMILES COc1ccc(cc1)/C=C/c1ccccc1

InChI 1/C15H14O/c1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-12H,1H3

InChI_3D 1S/C15H14O/c1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-12H,1H3/b8-7+

AuxInfo 1/0/N:15,1,2,3,4,5,13,14,6,7,8,9,10,11,12,16/E:(3,4)(5,6)(9,10)(11,12)/rA:30nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,5.0079,0;1.7335,5.0079,0;-.0015,6.0131,0;1.7335,6.0131,0;0,2.0104,0;.866,4.5104,0;.866,6.5208,0;0,3.0104,0;.866,3.5104,0;0,8.0208,0;.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,4.7573,0;2.1662,4.7573,0;-.4352,6.2618,0;2.1673,6.2618,0;-.433,3.2604,0;1.299,3.2604,0;-.25,7.5878,0;.25,8.4538,0;-.433,8.2708,0;

Duplicates ChEBI35094

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35094.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35094.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35094.sdf

Formula	C₁₅H₁₄O
MW	210.27
InChIKey	XWYXLYCDZKRCAD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	3.8656
PSA	9.23
MR	68.304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.48516
PM7_Total_Energy_ev	-2325.55088
PM7_Electronic_Energy_ev	-13935.642
PM7_Dipole_Debye	1.57067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	262.92
PM7_COSMO_Volue_cubic_ang	270.87
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-4.492
PM7_Electronigativity_ev	4.492
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	2.4351996138064202
OPENEYE_Name	1-methoxy-4-[(~{E})-styryl]benzene
SMILES	c1ccc(cc1)C=Cc2ccc(cc2)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/c1ccccc1
InChI	1/C15H14O/c1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-12H,1H3
InChI_3D	1S/C15H14O/c1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-12H,1H3/b8-7+
AuxInfo	1/0/N:15,1,2,3,4,5,13,14,6,7,8,9,10,11,12,16/E:(3,4)(5,6)(9,10)(11,12)/rA:30nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,5.0079,0;1.7335,5.0079,0;-.0015,6.0131,0;1.7335,6.0131,0;0,2.0104,0;.866,4.5104,0;.866,6.5208,0;0,3.0104,0;.866,3.5104,0;0,8.0208,0;.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,4.7573,0;2.1662,4.7573,0;-.4352,6.2618,0;2.1673,6.2618,0;-.433,3.2604,0;1.299,3.2604,0;-.25,7.5878,0;.25,8.4538,0;-.433,8.2708,0;
Duplicates	ChEBI35094
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35094.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35094.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35094.sdf