CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189901 (104015)

Formula C₂₂H₂₀O

MW 300.4

InChIKey YJVFSITVRZYTHO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

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 1

XLogP3 0

XLogP 5.71

logP 5.7613

PSA 20.23

MR 97.936

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.66089

PM7_Total_Energy_ev -3266.74696

PM7_Electronic_Energy_ev -25872.73729

PM7_Dipole_Debye 1.28372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev 0.045

PM7_COSMO_Area_square_ang 327.27

PM7_COSMO_Volue_cubic_ang 395.53

PM7_Electron_Affinity_ev -0.045

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 8.991

PM7_Global_Hardness_ev 4.4955

PM7_Global_Softness_ev 0.22244466688911133

PM7_Chemical_Potential_ev -4.4505

PM7_Electronigativity_ev 4.4505

PM7_Back_Donation_Energy_ev -1.123875

PM7_Electrophilicity_ev 2.202975225225225

OPENEYE_Name 4-[(~{E})-1,2-diphenylbut-1-enyl]phenol

SMILES c1ccc(cc1)C(=C(c2ccccc2)CC)c3ccc(cc3)O

Canonical_SMILES CC/C(=C(c1ccc(cc1)O)/c1ccccc1)/c1ccccc1

InChI 1/C22H20O/c1-2-21(17-9-5-3-6-10-17)22(18-11-7-4-8-12-18)19-13-15-20(23)16-14-19/h3-16,23H,2H2,1H3

InChI_3D 1S/C22H20O/c1-2-21(17-9-5-3-6-10-17)22(18-11-7-4-8-12-18)19-13-15-20(23)16-14-19/h3-16,23H,2H2,1H3/b22-21+

AuxInfo 1/0/N:21,22,2,1,5,6,3,4,9,10,7,8,11,12,13,14,17,15,16,18,20,19,23/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:43nCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;;s20s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s23;/rC:;.866,7.2708,0;-.8675,.4975,0;.8675,.4975,0;1.7335,6.7733,0;-.0015,6.7733,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,5.7681,0;-.0015,5.7681,0;-2.3801,4.1329,0;-1.5126,5.6354,0;-3.2507,4.6355,0;-2.3832,6.138,0;0,2.0104,0;-1.5155,4.6354,0;.866,5.2604,0;-3.2566,5.6406,0;0,3.7604,0;.866,4.2604,0;2.5981,3.2604,0;1.7321,3.7604,0;-4.1226,6.1406,0;0,-.5,0;.866,7.7708,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,7.0239,0;-.4341,7.0239,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,5.5194,0;-.4352,5.5194,0;-2.3794,3.6329,0;-1.0793,5.8848,0;-3.6829,4.3842,0;-2.3817,6.638,0;2.8481,3.6934,0;2.3481,2.8274,0;3.0311,3.0104,0;1.9821,4.1934,0;1.4821,3.3274,0;-4.5556,5.8906,0;

Duplicates ChEBI189901

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189901.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189901.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189901.sdf

Formula	C₂₂H₂₀O
MW	300.4
InChIKey	YJVFSITVRZYTHO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
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	1
XLogP3	0
XLogP	5.71
logP	5.7613
PSA	20.23
MR	97.936
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.66089
PM7_Total_Energy_ev	-3266.74696
PM7_Electronic_Energy_ev	-25872.73729
PM7_Dipole_Debye	1.28372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	0.045
PM7_COSMO_Area_square_ang	327.27
PM7_COSMO_Volue_cubic_ang	395.53
PM7_Electron_Affinity_ev	-0.045
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	8.991
PM7_Global_Hardness_ev	4.4955
PM7_Global_Softness_ev	0.22244466688911133
PM7_Chemical_Potential_ev	-4.4505
PM7_Electronigativity_ev	4.4505
PM7_Back_Donation_Energy_ev	-1.123875
PM7_Electrophilicity_ev	2.202975225225225
OPENEYE_Name	4-[(~{E})-1,2-diphenylbut-1-enyl]phenol
SMILES	c1ccc(cc1)C(=C(c2ccccc2)CC)c3ccc(cc3)O
Canonical_SMILES	CC/C(=C(c1ccc(cc1)O)/c1ccccc1)/c1ccccc1
InChI	1/C22H20O/c1-2-21(17-9-5-3-6-10-17)22(18-11-7-4-8-12-18)19-13-15-20(23)16-14-19/h3-16,23H,2H2,1H3
InChI_3D	1S/C22H20O/c1-2-21(17-9-5-3-6-10-17)22(18-11-7-4-8-12-18)19-13-15-20(23)16-14-19/h3-16,23H,2H2,1H3/b22-21+
AuxInfo	1/0/N:21,22,2,1,5,6,3,4,9,10,7,8,11,12,13,14,17,15,16,18,20,19,23/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:43nCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;;s20s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s23;/rC:;.866,7.2708,0;-.8675,.4975,0;.8675,.4975,0;1.7335,6.7733,0;-.0015,6.7733,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,5.7681,0;-.0015,5.7681,0;-2.3801,4.1329,0;-1.5126,5.6354,0;-3.2507,4.6355,0;-2.3832,6.138,0;0,2.0104,0;-1.5155,4.6354,0;.866,5.2604,0;-3.2566,5.6406,0;0,3.7604,0;.866,4.2604,0;2.5981,3.2604,0;1.7321,3.7604,0;-4.1226,6.1406,0;0,-.5,0;.866,7.7708,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,7.0239,0;-.4341,7.0239,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,5.5194,0;-.4352,5.5194,0;-2.3794,3.6329,0;-1.0793,5.8848,0;-3.6829,4.3842,0;-2.3817,6.638,0;2.8481,3.6934,0;2.3481,2.8274,0;3.0311,3.0104,0;1.9821,4.1934,0;1.4821,3.3274,0;-4.5556,5.8906,0;
Duplicates	ChEBI189901
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189901.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189901.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189901.sdf