CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35101 (11488)

Formula C₁₄H₁₂O

MW 196.25

InChIKey QVLMUEOXQBUPAH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.5626

PSA 20.23

MR 63.835

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.00006

PM7_Total_Energy_ev -2176.05309

PM7_Electronic_Energy_ev -12440.51527

PM7_Dipole_Debye 1.35255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 243.08

PM7_COSMO_Volue_cubic_ang 250.88

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.358

PM7_Global_Hardness_ev 4.179

PM7_Global_Softness_ev 0.23929169657812874

PM7_Chemical_Potential_ev -4.622

PM7_Electronigativity_ev 4.622

PM7_Back_Donation_Energy_ev -1.04475

PM7_Electrophilicity_ev 2.5559803780808807

OPENEYE_Name 4-[(~{E})-styryl]phenol

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

Canonical_SMILES Oc1ccc(cc1)/C=C/c1ccccc1

InChI 1/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H

InChI_3D 1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6+

AuxInfo 1/0/N:1,2,3,4,5,13,14,6,7,8,9,10,11,12,15/E:(2,3)(4,5)(8,9)(10,11)/rA:27nCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;0,3.0104,0;-.866,3.5104,0;-.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;-2.1662,4.7573,0;.4341,4.7573,0;-2.1673,6.2618,0;.4352,6.2618,0;.433,3.2604,0;-1.299,3.2604,0;-1.299,7.7708,0;

Duplicates ChEBI35101;ChEBI36664;ChEBI36666

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35101.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35101.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35101.sdf

Formula	C₁₄H₁₂O
MW	196.25
InChIKey	QVLMUEOXQBUPAH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.5626
PSA	20.23
MR	63.835
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.00006
PM7_Total_Energy_ev	-2176.05309
PM7_Electronic_Energy_ev	-12440.51527
PM7_Dipole_Debye	1.35255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	243.08
PM7_COSMO_Volue_cubic_ang	250.88
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.358
PM7_Global_Hardness_ev	4.179
PM7_Global_Softness_ev	0.23929169657812874
PM7_Chemical_Potential_ev	-4.622
PM7_Electronigativity_ev	4.622
PM7_Back_Donation_Energy_ev	-1.04475
PM7_Electrophilicity_ev	2.5559803780808807
OPENEYE_Name	4-[(~{E})-styryl]phenol
SMILES	c1ccc(cc1)C=Cc2ccc(cc2)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/c1ccccc1
InChI	1/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H
InChI_3D	1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6+
AuxInfo	1/0/N:1,2,3,4,5,13,14,6,7,8,9,10,11,12,15/E:(2,3)(4,5)(8,9)(10,11)/rA:27nCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;0,3.0104,0;-.866,3.5104,0;-.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;-2.1662,4.7573,0;.4341,4.7573,0;-2.1673,6.2618,0;.4352,6.2618,0;.433,3.2604,0;-1.299,3.2604,0;-1.299,7.7708,0;
Duplicates	ChEBI35101;ChEBI36664;ChEBI36666
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35101.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35101.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35101.sdf