CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196676_s0 (2539488)

Formula C₂₁H₂₄O₃

MW 324.42

InChIKey WYDGOTJEHWJNLC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 4.618

PSA 38.69

MR 98.988

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.62039

PM7_Total_Energy_ev -3787.57681

PM7_Electronic_Energy_ev -28760.45332

PM7_Dipole_Debye 0.88178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 376.15

PM7_COSMO_Volue_cubic_ang 428.25

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -4.517

PM7_Electronigativity_ev 4.517

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 2.524534644889879

OPENEYE_Name 2-methoxy-5-[(3~{R},4~{E},6~{E})-3-methoxy-7-phenyl-hepta-4,6-dienyl]phenol

SMILES c1ccc(cc1)C=CC=CC(CCc2ccc(c(c2)O)OC)OC

Canonical_SMILES CO[C@H](CCc1ccc(c(c1)O)OC)/C=C/C=C/c1ccccc1

InChI 1/C21H24O3/c1-23-19(11-7-6-10-17-8-4-3-5-9-17)14-12-18-13-15-21(24-2)20(22)16-18/h3-11,13,15-16,19,22H,12,14H2,1-2H3

InChI_3D 1S/C21H24O3/c1-23-19(11-7-6-10-17-8-4-3-5-9-17)14-12-18-13-15-21(24-2)20(22)16-18/h3-11,13,15-16,19,22H,12,14H2,1-2H3/b10-6+,11-7+/t19-/m0/s1

AuxInfo 1/0/N:18,17,1,2,3,14,15,4,5,13,16,19,6,20,7,8,9,10,21,12,11,22,24,23/E:(4,5)(8,9)/rA:48cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s9;w13;s14;w15;;;s10;s19;s16s20;s12;s11s17;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5974,9.5117,0;-2.6017,10.5117,0;-.8623,9.5143,0;0,2.0104,0;-1.7321,9.0104,0;-1.7319,11.0156,0;-.8578,10.5194,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,5.0104,0;-2.6046,12.5117,0;-3.7321,6.0104,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;.0075,11.0207,0;-1.7363,12.0155,0;-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;-3.03,9.261,0;-3.0355,10.7604,0;-.4296,9.2636,0;.433,3.2604,0;-1.299,3.2604,0;-.433,4.7604,0;-2.1651,4.7604,0;-2.8526,12.0776,0;-2.3565,12.9458,0;-3.0387,12.7598,0;-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;.0068,11.5207,0;

Duplicates CHEMBL5196676_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196676_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196676_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196676_s0.sdf

Formula	C₂₁H₂₄O₃
MW	324.42
InChIKey	WYDGOTJEHWJNLC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	4.618
PSA	38.69
MR	98.988
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.62039
PM7_Total_Energy_ev	-3787.57681
PM7_Electronic_Energy_ev	-28760.45332
PM7_Dipole_Debye	0.88178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	376.15
PM7_COSMO_Volue_cubic_ang	428.25
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-4.517
PM7_Electronigativity_ev	4.517
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	2.524534644889879
OPENEYE_Name	2-methoxy-5-[(3~{R},4~{E},6~{E})-3-methoxy-7-phenyl-hepta-4,6-dienyl]phenol
SMILES	c1ccc(cc1)C=CC=CC(CCc2ccc(c(c2)O)OC)OC
Canonical_SMILES	CO[C@H](CCc1ccc(c(c1)O)OC)/C=C/C=C/c1ccccc1
InChI	1/C21H24O3/c1-23-19(11-7-6-10-17-8-4-3-5-9-17)14-12-18-13-15-21(24-2)20(22)16-18/h3-11,13,15-16,19,22H,12,14H2,1-2H3
InChI_3D	1S/C21H24O3/c1-23-19(11-7-6-10-17-8-4-3-5-9-17)14-12-18-13-15-21(24-2)20(22)16-18/h3-11,13,15-16,19,22H,12,14H2,1-2H3/b10-6+,11-7+/t19-/m0/s1
AuxInfo	1/0/N:18,17,1,2,3,14,15,4,5,13,16,19,6,20,7,8,9,10,21,12,11,22,24,23/E:(4,5)(8,9)/rA:48cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s9;w13;s14;w15;;;s10;s19;s16s20;s12;s11s17;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5974,9.5117,0;-2.6017,10.5117,0;-.8623,9.5143,0;0,2.0104,0;-1.7321,9.0104,0;-1.7319,11.0156,0;-.8578,10.5194,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,5.0104,0;-2.6046,12.5117,0;-3.7321,6.0104,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;.0075,11.0207,0;-1.7363,12.0155,0;-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;-3.03,9.261,0;-3.0355,10.7604,0;-.4296,9.2636,0;.433,3.2604,0;-1.299,3.2604,0;-.433,4.7604,0;-2.1651,4.7604,0;-2.8526,12.0776,0;-2.3565,12.9458,0;-3.0387,12.7598,0;-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;.0068,11.5207,0;
Duplicates	CHEMBL5196676_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196676_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196676_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196676_s0.sdf