CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187541_s0 (2529463)

Formula C₂₀H₂₂O₂

MW 294.39

InChIKey OVNHDXAOPMXPFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 4.6094

PSA 29.46

MR 92.496

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.00496

PM7_Total_Energy_ev -3342.90975

PM7_Electronic_Energy_ev -24232.98005

PM7_Dipole_Debye 1.61981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -0.479

PM7_COSMO_Area_square_ang 352.12

PM7_COSMO_Volue_cubic_ang 393.55

PM7_Electron_Affinity_ev 0.479

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 2.622107868620038

OPENEYE_Name 4-[(3~{R},4~{E},6~{E})-3-methoxy-7-phenyl-hepta-4,6-dienyl]phenol

SMILES c1ccc(cc1)C=CC=CC(CCc2ccc(cc2)O)OC

Canonical_SMILES CO[C@H](CCc1ccc(cc1)O)/C=C/C=C/c1ccccc1

InChI 1/C20H22O2/c1-22-20(16-13-18-11-14-19(21)15-12-18)10-6-5-9-17-7-3-2-4-8-17/h2-12,14-15,20-21H,13,16H2,1H3

InChI_3D 1S/C20H22O2/c1-22-20(16-13-18-11-14-19(21)15-12-18)10-6-5-9-17-7-3-2-4-8-17/h2-12,14-15,20-21H,13,16H2,1H3/b9-5+,10-6+/t20-/m0/s1

AuxInfo 1/0/N:17,1,2,3,14,15,4,5,13,16,6,7,18,8,9,19,10,11,12,20,21,22/E:(3,4)(7,8)(11,12)(14,15)/rA:44cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s14;w15;;s11;s18;s16s19;s12;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,9.5079,0;-.8646,9.5079,0;-2.5996,10.5131,0;-.8646,10.5131,0;0,2.0104,0;-1.7321,9.0104,0;-1.7321,11.0208,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,5.0104,0;-3.7321,6.0104,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;-1.7321,12.0208,0;-2.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,9.2573,0;-.4319,9.2573,0;-3.0333,10.7618,0;-.4308,10.7618,0;.433,3.2604,0;-1.299,3.2604,0;-.433,4.7604,0;-2.1651,4.7604,0;-3.7321,5.5104,0;-3.7321,6.5104,0;-4.2321,6.0104,0;-1.2321,8.0104,0;-2.2321,8.0104,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-1.2321,6.0104,0;-2.1651,12.2708,0;

Duplicates CHEMBL5187541_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187541_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187541_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187541_s0.sdf

Formula	C₂₀H₂₂O₂
MW	294.39
InChIKey	OVNHDXAOPMXPFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	4.6094
PSA	29.46
MR	92.496
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.00496
PM7_Total_Energy_ev	-3342.90975
PM7_Electronic_Energy_ev	-24232.98005
PM7_Dipole_Debye	1.61981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-0.479
PM7_COSMO_Area_square_ang	352.12
PM7_COSMO_Volue_cubic_ang	393.55
PM7_Electron_Affinity_ev	0.479
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	2.622107868620038
OPENEYE_Name	4-[(3~{R},4~{E},6~{E})-3-methoxy-7-phenyl-hepta-4,6-dienyl]phenol
SMILES	c1ccc(cc1)C=CC=CC(CCc2ccc(cc2)O)OC
Canonical_SMILES	CO[C@H](CCc1ccc(cc1)O)/C=C/C=C/c1ccccc1
InChI	1/C20H22O2/c1-22-20(16-13-18-11-14-19(21)15-12-18)10-6-5-9-17-7-3-2-4-8-17/h2-12,14-15,20-21H,13,16H2,1H3
InChI_3D	1S/C20H22O2/c1-22-20(16-13-18-11-14-19(21)15-12-18)10-6-5-9-17-7-3-2-4-8-17/h2-12,14-15,20-21H,13,16H2,1H3/b9-5+,10-6+/t20-/m0/s1
AuxInfo	1/0/N:17,1,2,3,14,15,4,5,13,16,6,7,18,8,9,19,10,11,12,20,21,22/E:(3,4)(7,8)(11,12)(14,15)/rA:44cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s14;w15;;s11;s18;s16s19;s12;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,9.5079,0;-.8646,9.5079,0;-2.5996,10.5131,0;-.8646,10.5131,0;0,2.0104,0;-1.7321,9.0104,0;-1.7321,11.0208,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,5.0104,0;-3.7321,6.0104,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;-1.7321,12.0208,0;-2.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,9.2573,0;-.4319,9.2573,0;-3.0333,10.7618,0;-.4308,10.7618,0;.433,3.2604,0;-1.299,3.2604,0;-.433,4.7604,0;-2.1651,4.7604,0;-3.7321,5.5104,0;-3.7321,6.5104,0;-4.2321,6.0104,0;-1.2321,8.0104,0;-2.2321,8.0104,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-1.2321,6.0104,0;-2.1651,12.2708,0;
Duplicates	CHEMBL5187541_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187541_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187541_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187541_s0.sdf