CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187774_p0 (102178)

Formula C₂₄H₂₂O₃

MW 358.44

InChIKey QIMQCARYIBIRDS-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.51

logP 5.5191

PSA 46.53

MR 108.984

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.58316

PM7_Total_Energy_ev -4129.79423

PM7_Electronic_Energy_ev -33074.21269

PM7_Dipole_Debye 2.75527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.025

PM7_COSMO_Area_square_ang 379.01

PM7_COSMO_Volue_cubic_ang 453.55

PM7_Electron_Affinity_ev 0.025

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.977

PM7_Global_Hardness_ev 4.4885

PM7_Global_Softness_ev 0.22279157847833353

PM7_Chemical_Potential_ev -4.5135

PM7_Electronigativity_ev 4.5135

PM7_Back_Donation_Energy_ev -1.122125

PM7_Electrophilicity_ev 2.2693196223682746

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

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

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

InChI 1/C24H22O3/c1-2-22(18-9-5-3-6-10-18)24(19-11-7-4-8-12-19)20-13-15-21(16-14-20)27-17-23(25)26/h3-16H,2,17H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H22O3/c1-2-22(18-9-5-3-6-10-18)24(19-11-7-4-8-12-19)20-13-15-21(16-14-20)27-17-23(25)26/h3-16H,2,17H2,1H3,(H,25,26)/b24-22+

AuxInfo 1/1/N:22,23,2,1,5,6,3,4,9,10,7,8,11,12,13,14,24,17,15,16,18,20,21,19,25,26,27/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(25,26)/F:22,23,2,1,5,6,3,4,9,10,7,8,11,12,13,14,24,17,15,16,18,20,21,19,26,25,27/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;;;s20s22;s21;d21;s21;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s23;s23;s24;s24;s26;/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;-5.8547,5.1406,0;2.5981,3.2604,0;1.7321,3.7604,0;-4.9887,5.6406,0;-6.7207,5.6406,0;-5.8547,4.1406,0;-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;-5.2387,6.0736,0;-4.7387,5.2076,0;-6.2877,3.8906,0;

Duplicates ChEBI187774_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187774_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187774_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187774_p0.sdf

Formula	C₂₄H₂₂O₃
MW	358.44
InChIKey	QIMQCARYIBIRDS-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.51
logP	5.5191
PSA	46.53
MR	108.984
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.58316
PM7_Total_Energy_ev	-4129.79423
PM7_Electronic_Energy_ev	-33074.21269
PM7_Dipole_Debye	2.75527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.025
PM7_COSMO_Area_square_ang	379.01
PM7_COSMO_Volue_cubic_ang	453.55
PM7_Electron_Affinity_ev	0.025
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.977
PM7_Global_Hardness_ev	4.4885
PM7_Global_Softness_ev	0.22279157847833353
PM7_Chemical_Potential_ev	-4.5135
PM7_Electronigativity_ev	4.5135
PM7_Back_Donation_Energy_ev	-1.122125
PM7_Electrophilicity_ev	2.2693196223682746
OPENEYE_Name	2-[4-[(~{E})-1,2-diphenylbut-1-enyl]phenoxy]acetic acid
SMILES	c1ccc(cc1)C(=C(c2ccccc2)CC)c3ccc(cc3)OCC(=O)O
Canonical_SMILES	CC/C(=C(/c1ccccc1)c1ccc(cc1)OCC(=O)O)/c1ccccc1
InChI	1/C24H22O3/c1-2-22(18-9-5-3-6-10-18)24(19-11-7-4-8-12-19)20-13-15-21(16-14-20)27-17-23(25)26/h3-16H,2,17H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H22O3/c1-2-22(18-9-5-3-6-10-18)24(19-11-7-4-8-12-19)20-13-15-21(16-14-20)27-17-23(25)26/h3-16H,2,17H2,1H3,(H,25,26)/b24-22+
AuxInfo	1/1/N:22,23,2,1,5,6,3,4,9,10,7,8,11,12,13,14,24,17,15,16,18,20,21,19,25,26,27/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(25,26)/F:22,23,2,1,5,6,3,4,9,10,7,8,11,12,13,14,24,17,15,16,18,20,21,19,26,25,27/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;;;s20s22;s21;d21;s21;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s23;s23;s24;s24;s26;/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;-5.8547,5.1406,0;2.5981,3.2604,0;1.7321,3.7604,0;-4.9887,5.6406,0;-6.7207,5.6406,0;-5.8547,4.1406,0;-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;-5.2387,6.0736,0;-4.7387,5.2076,0;-6.2877,3.8906,0;
Duplicates	ChEBI187774_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187774_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187774_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187774_p0.sdf