CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100460 (481)

Formula C₂₁H₂₈O₄

MW 344.45

InChIKey LRXBLKKDUMOEFS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 4.4754

PSA 47.92

MR 101.429

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.47676

PM7_Total_Energy_ev -4137.74141

PM7_Electronic_Energy_ev -34174.48581

PM7_Dipole_Debye 3.06215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.247

PM7_LUMO_Energy_ev 0.112

PM7_COSMO_Area_square_ang 375.89

PM7_COSMO_Volue_cubic_ang 445.67

PM7_Electron_Affinity_ev -0.112

PM7_Ionization_Energy_ev 8.247

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -4.0675

PM7_Electronigativity_ev 4.0675

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 1.979250657973442

OPENEYE_Name 5-[(2~{S},3~{R})-4-(3,4-dimethoxyphenyl)-2,3-dimethyl-butyl]-2-methoxy-phenol

SMILES c1cc(c(cc1CC(C)C(C)Cc2ccc(c(c2)OC)OC)O)OC

Canonical_SMILES COc1ccc(cc1O)C[C@@H]([C@@H](Cc1ccc(c(c1)OC)OC)C)C

InChI 1/C21H28O4/c1-14(10-16-6-8-19(23-3)18(22)12-16)15(2)11-17-7-9-20(24-4)21(13-17)25-5/h6-9,12-15,22H,10-11H2,1-5H3

InChI_3D 1S/C21H28O4/c1-14(10-16-6-8-19(23-3)18(22)12-16)15(2)11-17-7-9-20(24-4)21(13-17)25-5/h6-9,12-15,22H,10-11H2,1-5H3/t14-,15+/m0/s1

AuxInfo 1/0/N:13,14,15,16,17,1,2,3,4,18,19,5,6,20,21,7,8,11,9,10,12,22,23,24,25/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;s7;s8;s13s18;s14s19s20;s11;s9s15;s10s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;6.0615,-1.5113,0;-.8675,.4975,0;6.929,-2.0088,0;.8675,1.5027,0;5.194,-3.014,0;.8675,.4975,0;5.194,-2.0088,0;-.8675,1.5027,0;6.929,-3.014,0;0,2.0104,0;6.0615,-3.5217,0;2.0968,-1.3703,0;3.9647,-.141,0;-2.3886,3.3732,0;8.661,-3.0089,0;6.9275,-5.0217,0;1.7328,-.0038,0;4.3287,-1.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;0,3.0104,0;-2.3856,2.3732,0;7.7965,-3.5114,0;6.0615,-4.5217,0;0,-.5,0;6.0615,-1.0113,0;-1.3001,.2469,0;7.3616,-1.7581,0;1.3012,1.7514,0;4.7602,-3.2627,0;2.5295,-1.6209,0;1.8462,-1.803,0;1.6642,-1.1197,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;8.4098,-2.5766,0;8.9123,-3.4411,0;9.0933,-2.7576,0;7.1775,-4.5887,0;6.6775,-5.4547,0;7.3605,-5.2717,0;1.9834,.4289,0;1.4822,-.4364,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;3.2128,-1.4389,0;.433,3.2604,0;

Duplicates CHEMBL100460

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100460.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100460.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100460.sdf

Formula	C₂₁H₂₈O₄
MW	344.45
InChIKey	LRXBLKKDUMOEFS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	4.4754
PSA	47.92
MR	101.429
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.47676
PM7_Total_Energy_ev	-4137.74141
PM7_Electronic_Energy_ev	-34174.48581
PM7_Dipole_Debye	3.06215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.247
PM7_LUMO_Energy_ev	0.112
PM7_COSMO_Area_square_ang	375.89
PM7_COSMO_Volue_cubic_ang	445.67
PM7_Electron_Affinity_ev	-0.112
PM7_Ionization_Energy_ev	8.247
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-4.0675
PM7_Electronigativity_ev	4.0675
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	1.979250657973442
OPENEYE_Name	5-[(2~{S},3~{R})-4-(3,4-dimethoxyphenyl)-2,3-dimethyl-butyl]-2-methoxy-phenol
SMILES	c1cc(c(cc1CC(C)C(C)Cc2ccc(c(c2)OC)OC)O)OC
Canonical_SMILES	COc1ccc(cc1O)C[C@@H]([C@@H](Cc1ccc(c(c1)OC)OC)C)C
InChI	1/C21H28O4/c1-14(10-16-6-8-19(23-3)18(22)12-16)15(2)11-17-7-9-20(24-4)21(13-17)25-5/h6-9,12-15,22H,10-11H2,1-5H3
InChI_3D	1S/C21H28O4/c1-14(10-16-6-8-19(23-3)18(22)12-16)15(2)11-17-7-9-20(24-4)21(13-17)25-5/h6-9,12-15,22H,10-11H2,1-5H3/t14-,15+/m0/s1
AuxInfo	1/0/N:13,14,15,16,17,1,2,3,4,18,19,5,6,20,21,7,8,11,9,10,12,22,23,24,25/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;s7;s8;s13s18;s14s19s20;s11;s9s15;s10s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;6.0615,-1.5113,0;-.8675,.4975,0;6.929,-2.0088,0;.8675,1.5027,0;5.194,-3.014,0;.8675,.4975,0;5.194,-2.0088,0;-.8675,1.5027,0;6.929,-3.014,0;0,2.0104,0;6.0615,-3.5217,0;2.0968,-1.3703,0;3.9647,-.141,0;-2.3886,3.3732,0;8.661,-3.0089,0;6.9275,-5.0217,0;1.7328,-.0038,0;4.3287,-1.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;0,3.0104,0;-2.3856,2.3732,0;7.7965,-3.5114,0;6.0615,-4.5217,0;0,-.5,0;6.0615,-1.0113,0;-1.3001,.2469,0;7.3616,-1.7581,0;1.3012,1.7514,0;4.7602,-3.2627,0;2.5295,-1.6209,0;1.8462,-1.803,0;1.6642,-1.1197,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;8.4098,-2.5766,0;8.9123,-3.4411,0;9.0933,-2.7576,0;7.1775,-4.5887,0;6.6775,-5.4547,0;7.3605,-5.2717,0;1.9834,.4289,0;1.4822,-.4364,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;3.2128,-1.4389,0;.433,3.2604,0;
Duplicates	CHEMBL100460
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100460.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100460.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100460.sdf