CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101175 (1253)

Formula C₁₉H₂₄O₄

MW 316.4

InChIKey AQFBDCAGEIMHAX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.8694

PSA 69.92

MR 92.491

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.79089

PM7_Total_Energy_ev -3838.59537

PM7_Electronic_Energy_ev -30817.04552

PM7_Dipole_Debye 4.33598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.387

PM7_LUMO_Energy_ev -0.028

PM7_COSMO_Area_square_ang 322.31

PM7_COSMO_Volue_cubic_ang 403.06

PM7_Electron_Affinity_ev 0.028

PM7_Ionization_Energy_ev 8.387

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -4.2075

PM7_Electronigativity_ev 4.2075

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 2.1178437911233403

OPENEYE_Name 4-[(2~{S},3~{R})-4-(3-hydroxy-4-methoxy-phenyl)-2,3-dimethyl-butyl]benzene-1,2-diol

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

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

InChI 1/C19H24O4/c1-12(8-14-4-6-16(20)17(21)10-14)13(2)9-15-5-7-19(23-3)18(22)11-15/h4-7,10-13,20-22H,8-9H2,1-3H3

InChI_3D 1S/C19H24O4/c1-12(8-14-4-6-16(20)17(21)10-14)13(2)9-15-5-7-19(23-3)18(22)11-15/h4-7,10-13,20-22H,8-9H2,1-3H3/t12-,13+/m0/s1

AuxInfo 1/0/N:13,14,15,1,2,3,4,16,17,5,6,18,19,7,8,9,11,12,10,20,21,22,23/rA:47cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;s7;s8;s13s16;s14s17s18;s9;s11;s12;s10s15;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;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;8.661,-3.0089,0;1.7328,-.0038,0;4.3287,-1.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;6.0615,-4.5217,0;7.7965,-3.5114,0;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;8.4098,-2.5766,0;8.9123,-3.4411,0;9.0933,-2.7576,0;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;-2.1673,1.7489,0;-.433,3.2604,0;6.4945,-4.7717,0;

Duplicates CHEMBL101175

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101175.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101175.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101175.sdf

Formula	C₁₉H₂₄O₄
MW	316.4
InChIKey	AQFBDCAGEIMHAX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.8694
PSA	69.92
MR	92.491
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.79089
PM7_Total_Energy_ev	-3838.59537
PM7_Electronic_Energy_ev	-30817.04552
PM7_Dipole_Debye	4.33598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.387
PM7_LUMO_Energy_ev	-0.028
PM7_COSMO_Area_square_ang	322.31
PM7_COSMO_Volue_cubic_ang	403.06
PM7_Electron_Affinity_ev	0.028
PM7_Ionization_Energy_ev	8.387
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-4.2075
PM7_Electronigativity_ev	4.2075
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	2.1178437911233403
OPENEYE_Name	4-[(2~{S},3~{R})-4-(3-hydroxy-4-methoxy-phenyl)-2,3-dimethyl-butyl]benzene-1,2-diol
SMILES	c1cc(c(cc1CC(C)C(C)Cc2ccc(c(c2)O)OC)O)O
Canonical_SMILES	COc1ccc(cc1O)C[C@H]([C@H](Cc1ccc(c(c1)O)O)C)C
InChI	1/C19H24O4/c1-12(8-14-4-6-16(20)17(21)10-14)13(2)9-15-5-7-19(23-3)18(22)11-15/h4-7,10-13,20-22H,8-9H2,1-3H3
InChI_3D	1S/C19H24O4/c1-12(8-14-4-6-16(20)17(21)10-14)13(2)9-15-5-7-19(23-3)18(22)11-15/h4-7,10-13,20-22H,8-9H2,1-3H3/t12-,13+/m0/s1
AuxInfo	1/0/N:13,14,15,1,2,3,4,16,17,5,6,18,19,7,8,9,11,12,10,20,21,22,23/rA:47cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;s7;s8;s13s16;s14s17s18;s9;s11;s12;s10s15;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;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;8.661,-3.0089,0;1.7328,-.0038,0;4.3287,-1.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;6.0615,-4.5217,0;7.7965,-3.5114,0;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;8.4098,-2.5766,0;8.9123,-3.4411,0;9.0933,-2.7576,0;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;-2.1673,1.7489,0;-.433,3.2604,0;6.4945,-4.7717,0;
Duplicates	CHEMBL101175
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101175.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101175.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101175.sdf